Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3728. 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 30-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleIRC.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; ----------- ex3cheleIRC ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.80191 1.41352 -0.05834 C 0.6561 0.73032 -0.64494 C 0.65588 -0.72953 -0.64562 C 1.80128 -1.41364 -0.05931 C 2.85257 -0.72446 0.44624 C 2.85292 0.72352 0.44669 H 1.78449 2.50327 -0.0583 H 1.7833 -2.50339 -0.05988 H 3.71916 -1.23263 0.86799 H 3.7198 1.23101 0.86865 C -0.48541 -1.41246 -0.99168 H -1.17762 -1.09097 -1.76411 C -0.485 1.41398 -0.9901 H -1.17762 1.09359 -1.76261 H -0.60119 2.46624 -0.75707 H -0.60202 -2.46491 -0.75971 S -1.81073 -0.00007 0.37048 O -1.42146 -0.00123 1.74017 O -3.1258 0.00016 -0.1802 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 1.801911 1.413516 -0.058344 2 6 0 0.656095 0.730318 -0.644944 3 6 0 0.655880 -0.729529 -0.645619 4 6 0 1.801276 -1.413642 -0.059312 5 6 0 2.852570 -0.724460 0.446243 6 6 0 2.852919 0.723515 0.446686 7 1 0 1.784494 2.503266 -0.058299 8 1 0 1.783303 -2.503385 -0.059877 9 1 0 3.719162 -1.232628 0.867988 10 1 0 3.719801 1.231005 0.868650 11 6 0 -0.485406 -1.412457 -0.991676 12 1 0 -1.177618 -1.090970 -1.764112 13 6 0 -0.484999 1.413977 -0.990100 14 1 0 -1.177617 1.093592 -1.762607 15 1 0 -0.601191 2.466241 -0.757069 16 1 0 -0.602019 -2.464907 -0.759711 17 16 0 -1.810732 -0.000069 0.370478 18 8 0 -1.421463 -0.001229 1.740167 19 8 0 -3.125797 0.000163 -0.180196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457310 0.000000 3 C 2.500184 1.459847 0.000000 4 C 2.827158 2.500194 1.457291 0.000000 5 C 2.435043 2.851591 2.453087 1.354908 0.000000 6 C 1.354908 2.453108 2.851569 2.435041 1.447975 7 H 1.089889 2.181921 3.474144 3.916944 3.437087 8 H 3.916946 3.474153 2.181912 1.089891 2.136367 9 H 3.396472 3.940114 3.453666 2.137975 1.089534 10 H 2.137973 3.453686 3.940091 3.396470 2.180450 11 C 3.753538 2.452495 1.374292 2.469457 3.699059 12 H 4.249669 2.816404 2.177930 3.447357 4.611119 13 C 2.469439 1.374270 2.452527 3.753512 4.216084 14 H 3.447383 2.177990 2.816584 4.249852 4.942341 15 H 2.715022 2.146338 3.435927 4.616514 4.853555 16 H 4.616596 3.435911 2.146361 2.715059 4.051872 17 S 3.902986 2.765824 2.765636 3.902500 4.719838 18 O 3.953010 3.246562 3.246190 3.952098 4.523788 19 O 5.127838 3.879668 3.879452 5.127329 6.054616 6 7 8 9 10 6 C 0.000000 7 H 2.136365 0.000000 8 H 3.437087 5.006651 0.000000 9 H 2.180451 4.307883 2.494656 0.000000 10 H 1.089534 2.494653 4.307883 2.463633 0.000000 11 C 4.216121 4.621312 2.684290 4.600987 5.304005 12 H 4.942187 4.960084 3.696808 5.561157 6.025588 13 C 3.699025 2.684288 4.621281 5.303959 4.600954 14 H 4.611199 3.696748 4.960300 6.025759 5.561214 15 H 4.051789 2.486191 5.555994 5.915056 4.779094 16 H 4.853661 5.556093 2.486164 4.779176 5.915188 17 S 4.720066 4.401839 4.401009 5.687394 5.687751 18 O 4.524233 4.448048 4.446512 5.357524 5.358222 19 O 6.054855 5.512834 5.511941 7.033628 7.034008 11 12 13 14 15 11 C 0.000000 12 H 1.085895 0.000000 13 C 2.826434 2.711748 0.000000 14 H 2.711784 2.184563 1.085879 0.000000 15 H 3.887511 3.741678 1.084003 1.796535 0.000000 16 H 1.084001 1.796619 3.887482 3.741661 4.931149 17 S 2.367867 2.479390 2.368178 2.479311 2.969350 18 O 3.214146 3.677903 3.214674 3.677978 3.605197 19 O 3.102525 2.737656 3.103003 2.737703 3.576026 16 17 18 19 16 H 0.000000 17 S 2.968794 0.000000 18 O 3.604246 1.423931 0.000000 19 O 3.575173 1.425706 2.567596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052908 0.7011574 0.6546671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7143599002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400174701525E-02 A.U. after 22 cycles NFock= 21 Conv=0.35D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=7.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.97D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=7.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.32D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04674 Alpha virt. eigenvalues -- 0.08206 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29295 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172159 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948815 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948759 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172177 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125496 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125525 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 0.844518 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844510 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849774 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412662 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824294 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 4.412590 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824307 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834121 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834110 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659651 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643902 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 6.672856 Mulliken charges: 1 1 C -0.172159 2 C 0.051185 3 C 0.051241 4 C -0.172177 5 C -0.125496 6 C -0.125525 7 H 0.155482 8 H 0.155490 9 H 0.150226 10 H 0.150227 11 C -0.412662 12 H 0.175706 13 C -0.412590 14 H 0.175693 15 H 0.165879 16 H 0.165890 17 S 1.340349 18 O -0.643902 19 O -0.672856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016677 2 C 0.051185 3 C 0.051241 4 C -0.016687 5 C 0.024730 6 C 0.024702 11 C -0.071066 13 C -0.071018 17 S 1.340349 18 O -0.643902 19 O -0.672856 APT charges: 1 1 C -0.172159 2 C 0.051185 3 C 0.051241 4 C -0.172177 5 C -0.125496 6 C -0.125525 7 H 0.155482 8 H 0.155490 9 H 0.150226 10 H 0.150227 11 C -0.412662 12 H 0.175706 13 C -0.412590 14 H 0.175693 15 H 0.165879 16 H 0.165890 17 S 1.340349 18 O -0.643902 19 O -0.672856 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016677 2 C 0.051185 3 C 0.051241 4 C -0.016687 5 C 0.024730 6 C 0.024702 11 C -0.071066 13 C -0.071018 17 S 1.340349 18 O -0.643902 19 O -0.672856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2216 Y= 0.0025 Z= -1.9533 Tot= 3.7675 N-N= 3.377143599002D+02 E-N=-6.035275525836D+02 KE=-3.434134224112D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.068 -0.015 83.334 27.285 -0.003 56.602 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001180 0.000002059 0.000002297 2 6 0.000008389 0.000003580 -0.000009801 3 6 -0.000014751 -0.000002960 -0.000012364 4 6 0.000004335 -0.000005411 0.000001119 5 6 0.000003362 -0.000007004 0.000003259 6 6 0.000002825 0.000007962 0.000000681 7 1 -0.000001392 0.000001055 0.000004326 8 1 0.000000270 -0.000000760 0.000001047 9 1 0.000000498 -0.000000923 -0.000000626 10 1 0.000000662 0.000001018 -0.000000533 11 6 0.000007639 0.000005166 0.000002738 12 1 -0.000000229 -0.000003443 0.000001581 13 6 -0.000001634 0.000004437 -0.000003053 14 1 0.000001721 -0.000005389 -0.000001784 15 1 0.000001269 0.000001468 0.000001845 16 1 -0.000000432 -0.000002029 -0.000002958 17 16 -0.000003323 -0.000006555 0.000009284 18 8 -0.000004010 0.000003642 0.000004620 19 8 -0.000004020 0.000004090 -0.000001677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014751 RMS 0.000004605 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 0.2443 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 1.844240 1.412851 -0.079824 2 6 0 0.701776 0.727531 -0.663169 3 6 0 0.701563 -0.726719 -0.663841 4 6 0 1.843608 -1.412950 -0.080794 5 6 0 2.896509 -0.723261 0.425827 6 6 0 2.896857 0.722342 0.426270 7 1 0 1.827098 2.502468 -0.079627 8 1 0 1.825913 -2.502561 -0.081211 9 1 0 3.762254 -1.233021 0.847316 10 1 0 3.762892 1.231426 0.847979 11 6 0 -0.454180 -1.403760 -0.999165 12 1 0 -1.125830 -1.093921 -1.795208 13 6 0 -0.453772 1.405294 -0.997602 14 1 0 -1.125826 1.096573 -1.793716 15 1 0 -0.571865 2.455908 -0.757275 16 1 0 -0.572681 -2.454572 -0.759920 17 16 0 -1.758946 -0.000055 0.341456 18 8 0 -1.378975 -0.001210 1.715980 19 8 0 -3.080250 0.000178 -0.198615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454366 0.000000 3 C 2.494904 1.454250 0.000000 4 C 2.825801 2.494915 1.454346 0.000000 5 C 2.434323 2.847379 2.450547 1.356811 0.000000 6 C 1.356810 2.450568 2.847356 2.434321 1.445604 7 H 1.089752 2.181118 3.469264 3.915453 3.435761 8 H 3.915455 3.469272 2.181108 1.089755 2.137562 9 H 3.396911 3.935970 3.450764 2.138917 1.089506 10 H 2.138915 3.450784 3.935946 3.396909 2.179365 11 C 3.749829 2.447760 1.380785 2.474534 3.704160 12 H 4.248266 2.817684 2.180411 3.443626 4.609729 13 C 2.474517 1.380761 2.447790 3.749799 4.216786 14 H 3.443654 2.180472 2.817865 4.248452 4.941391 15 H 2.717438 2.149024 3.429208 4.610878 4.851440 16 H 4.610965 3.429195 2.149047 2.717470 4.054469 17 S 3.893164 2.755685 2.755497 3.892680 4.712049 18 O 3.951403 3.243599 3.243231 3.950500 4.523894 19 O 5.124486 3.879249 3.879037 5.123982 6.052681 6 7 8 9 10 6 C 0.000000 7 H 2.137560 0.000000 8 H 3.435761 5.005030 0.000000 9 H 2.179367 4.307892 2.494656 0.000000 10 H 1.089505 2.494654 4.307892 2.464447 0.000000 11 C 4.216826 4.616102 2.692364 4.606187 5.304700 12 H 4.941233 4.959538 3.692538 5.558386 6.024390 13 C 3.704126 2.692367 4.616066 5.304650 4.606154 14 H 4.609811 3.692479 4.959758 6.024565 5.558444 15 H 4.054388 2.493271 5.549127 5.913332 4.781874 16 H 4.851549 5.549233 2.493232 4.781952 5.913469 17 S 4.712276 4.393136 4.392311 5.679767 5.680123 18 O 4.524336 4.446517 4.444992 5.357627 5.358321 19 O 6.052917 5.509780 5.508895 7.030976 7.031353 11 12 13 14 15 11 C 0.000000 12 H 1.086646 0.000000 13 C 2.809055 2.708120 0.000000 14 H 2.708152 2.190495 1.086629 0.000000 15 H 3.869030 3.739715 1.084201 1.796907 0.000000 16 H 1.084198 1.796988 3.869005 3.739697 4.910481 17 S 2.338817 2.482481 2.339137 2.482417 2.940769 18 O 3.192868 3.685993 3.193396 3.686079 3.578525 19 O 3.083532 2.750622 3.084010 2.750673 3.554533 16 17 18 19 16 H 0.000000 17 S 2.940222 0.000000 18 O 3.577594 1.426077 0.000000 19 O 3.553697 1.427418 2.561253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207454 0.7030110 0.6561201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0052509703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.082131 0.000024 -0.037864 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.369991203661E-02 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=7.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000524545 -0.000137125 -0.000490501 2 6 0.001056141 -0.000969321 0.000627923 3 6 0.001033419 0.000968764 0.000626531 4 6 -0.000518329 0.000134285 -0.000492218 5 6 0.000234700 0.000520162 0.000000539 6 6 0.000233701 -0.000519221 -0.000002309 7 1 -0.000019682 -0.000015581 -0.000011145 8 1 -0.000017912 0.000015889 -0.000014536 9 1 -0.000014461 -0.000005542 -0.000005112 10 1 -0.000014321 0.000005670 -0.000004998 11 6 -0.003546511 0.002008012 0.002778361 12 1 0.000363100 -0.000215632 -0.000126345 13 6 -0.003555923 -0.002000687 0.002769648 14 1 0.000365302 0.000206809 -0.000129775 15 1 -0.000220229 -0.000201546 0.000296326 16 1 -0.000221651 0.000200447 0.000291479 17 16 0.005024259 -0.000005670 -0.005385764 18 8 -0.000320207 0.000005534 -0.001233442 19 8 0.000663146 0.000004755 0.000505338 ------------------------------------------------------------------- Cartesian Forces: Max 0.005385764 RMS 0.001404994 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 = 0.000004813 at pt 43 Maximum DWI gradient std dev = 0.055076575 at pt 41 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # 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 1.842767 1.412100 -0.081508 2 6 0 0.704761 0.724216 -0.660947 3 6 0 0.704530 -0.723402 -0.661616 4 6 0 1.842146 -1.412195 -0.082506 5 6 0 2.897131 -0.721648 0.425656 6 6 0 2.897478 0.720731 0.426101 7 1 0 1.826067 2.501553 -0.080452 8 1 0 1.824931 -2.501641 -0.082141 9 1 0 3.761602 -1.233477 0.847135 10 1 0 3.762239 1.231883 0.847806 11 6 0 -0.467300 -1.394931 -0.986942 12 1 0 -1.115042 -1.099394 -1.808245 13 6 0 -0.466893 1.396444 -0.985407 14 1 0 -1.114965 1.101944 -1.806809 15 1 0 -0.583778 2.446314 -0.740602 16 1 0 -0.584542 -2.445032 -0.743288 17 16 0 -1.751002 -0.000063 0.332935 18 8 0 -1.380021 -0.001191 1.712239 19 8 0 -3.078249 0.000195 -0.197012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450514 0.000000 3 C 2.488469 1.447619 0.000000 4 C 2.824295 2.488472 1.450508 0.000000 5 C 2.433471 2.842133 2.447379 1.359440 0.000000 6 C 1.359438 2.447385 2.842124 2.433471 1.442380 7 H 1.089581 2.180190 3.463514 3.913782 3.433999 8 H 3.913782 3.463517 2.180189 1.089582 2.139123 9 H 3.397556 3.930795 3.447056 2.140206 1.089460 10 H 2.140205 3.447062 3.930786 3.397556 2.177822 11 C 3.746417 2.443519 1.389235 2.480291 3.710544 12 H 4.247099 2.820200 2.183339 3.438165 4.607661 13 C 2.480284 1.389222 2.443526 3.746378 4.218302 14 H 3.438174 2.183364 2.820269 4.247190 4.940274 15 H 2.718846 2.152278 3.422438 4.605029 4.849008 16 H 4.605133 3.422458 2.152298 2.718860 4.056911 17 S 3.883445 2.746480 2.746268 3.882966 4.704724 18 O 3.949846 3.241072 3.240699 3.948976 4.524200 19 O 5.120862 3.879512 3.879287 5.120376 6.050946 6 7 8 9 10 6 C 0.000000 7 H 2.139122 0.000000 8 H 3.434000 5.003194 0.000000 9 H 2.177823 4.307803 2.494492 0.000000 10 H 1.089460 2.494491 4.307803 2.465361 0.000000 11 C 4.218347 4.611273 2.701443 4.612322 5.306171 12 H 4.940190 4.960061 3.686349 5.554338 6.023066 13 C 3.710517 2.701458 4.611227 5.306116 4.612300 14 H 4.607701 3.686310 4.960170 6.023165 5.554366 15 H 4.056843 2.499240 5.542356 5.911354 4.783905 16 H 4.849123 5.542481 2.499175 4.783960 5.911497 17 S 4.704954 4.384563 4.383774 5.672258 5.672620 18 O 4.524636 4.444825 4.443396 5.357539 5.358224 19 O 6.051179 5.506605 5.505774 7.028211 7.028584 11 12 13 14 15 11 C 0.000000 12 H 1.086945 0.000000 13 C 2.791375 2.706726 0.000000 14 H 2.706665 2.201338 1.086935 0.000000 15 H 3.850898 3.740876 1.084352 1.796187 0.000000 16 H 1.084355 1.796191 3.850896 3.740784 4.891347 17 S 2.309896 2.489503 2.310236 2.489471 2.915417 18 O 3.171931 3.697306 3.172456 3.697412 3.555378 19 O 3.063890 2.767553 3.064353 2.767632 3.535729 16 17 18 19 16 H 0.000000 17 S 2.914920 0.000000 18 O 3.554541 1.428323 0.000000 19 O 3.534986 1.429136 2.555234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360031 0.7047143 0.6575297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2791150682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= -0.000057 -0.000002 0.000048 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.263568670846E-02 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001058755 -0.000384734 -0.001116114 2 6 0.002110084 -0.001977822 0.001444227 3 6 0.002110268 0.001975367 0.001445816 4 6 -0.001055963 0.000386424 -0.001121826 5 6 0.000486094 0.001129744 -0.000037320 6 6 0.000484828 -0.001129575 -0.000036381 7 1 -0.000046492 -0.000042684 -0.000038032 8 1 -0.000045869 0.000042744 -0.000039197 9 1 -0.000035929 -0.000017594 -0.000004168 10 1 -0.000035994 0.000017624 -0.000003903 11 6 -0.007999111 0.004960411 0.006707195 12 1 0.000713417 -0.000392754 -0.000447590 13 6 -0.007999881 -0.004968592 0.006697139 14 1 0.000714368 0.000392432 -0.000447777 15 1 -0.000537177 -0.000454450 0.000725965 16 1 -0.000536221 0.000452943 0.000726135 17 16 0.011915655 -0.000001276 -0.012766201 18 8 -0.000754326 0.000007240 -0.002864603 19 8 0.001571005 0.000004553 0.001176635 ------------------------------------------------------------------- Cartesian Forces: Max 0.012766201 RMS 0.003291257 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 = 0.000005567 at pt 69 Maximum DWI gradient std dev = 0.025459076 at pt 21 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.48846 # 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 1.841120 1.411369 -0.083406 2 6 0 0.708166 0.720854 -0.658460 3 6 0 0.707936 -0.720044 -0.659125 4 6 0 1.840503 -1.411462 -0.084411 5 6 0 2.897894 -0.719770 0.425549 6 6 0 2.898239 0.718853 0.425994 7 1 0 1.825112 2.500644 -0.081216 8 1 0 1.823986 -2.500731 -0.082923 9 1 0 3.760847 -1.233943 0.847139 10 1 0 3.761483 1.232349 0.847815 11 6 0 -0.480841 -1.386173 -0.974969 12 1 0 -1.102963 -1.106174 -1.821511 13 6 0 -0.480434 1.387672 -0.973451 14 1 0 -1.102878 1.108723 -1.820087 15 1 0 -0.594680 2.437268 -0.725512 16 1 0 -0.595427 -2.436011 -0.728197 17 16 0 -1.743237 -0.000063 0.324611 18 8 0 -1.380985 -0.001182 1.708562 19 8 0 -3.076207 0.000199 -0.195504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446057 0.000000 3 C 2.481628 1.440898 0.000000 4 C 2.822831 2.481630 1.446050 0.000000 5 C 2.432603 2.836437 2.443856 1.362561 0.000000 6 C 1.362559 2.443862 2.836430 2.432604 1.438623 7 H 1.089394 2.179089 3.457584 3.912137 3.432016 8 H 3.912137 3.457586 2.179087 1.089395 2.140944 9 H 3.398374 3.925165 3.442846 2.141733 1.089404 10 H 2.141732 3.442853 3.925156 3.398374 2.175974 11 C 3.743344 2.439975 1.398813 2.486438 3.717713 12 H 4.245781 2.823280 2.186229 3.431430 4.604937 13 C 2.486434 1.398798 2.439977 3.743299 4.220380 14 H 3.431440 2.186253 2.823344 4.245868 4.938871 15 H 2.719906 2.155918 3.416114 4.599331 4.846638 16 H 4.599440 3.416140 2.155938 2.719911 4.059544 17 S 3.873788 2.737796 2.737583 3.873312 4.697687 18 O 3.948216 3.238623 3.238255 3.947357 4.524521 19 O 5.117037 3.880097 3.879876 5.116558 6.049293 6 7 8 9 10 6 C 0.000000 7 H 2.140944 0.000000 8 H 3.432017 5.001375 0.000000 9 H 2.175975 4.307673 2.494233 0.000000 10 H 1.089404 2.494234 4.307674 2.466292 0.000000 11 C 4.220428 4.606903 2.711128 4.619001 5.308155 12 H 4.938788 4.960986 3.678927 5.549295 6.021364 13 C 3.717687 2.711150 4.606850 5.308096 4.618982 14 H 4.604978 3.678892 4.961091 6.021462 5.549324 15 H 4.059483 2.504901 5.535946 5.909454 4.785744 16 H 4.846754 5.536077 2.504820 4.785789 5.909597 17 S 4.697917 4.376225 4.375443 5.664843 5.665203 18 O 4.524951 4.443140 4.441734 5.357255 5.357934 19 O 6.049523 5.503473 5.502656 7.025349 7.025718 11 12 13 14 15 11 C 0.000000 12 H 1.087229 0.000000 13 C 2.773845 2.706661 0.000000 14 H 2.706595 2.214897 1.087218 0.000000 15 H 3.833261 3.743734 1.084518 1.794824 0.000000 16 H 1.084522 1.794825 3.833265 3.743644 4.873280 17 S 2.281196 2.497854 2.281544 2.497838 2.891803 18 O 3.151158 3.709409 3.151682 3.709528 3.533983 19 O 3.043932 2.785974 3.044391 2.786059 3.518265 16 17 18 19 16 H 0.000000 17 S 2.891317 0.000000 18 O 3.533169 1.430576 0.000000 19 O 3.517549 1.430849 2.549362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511221 0.7063473 0.6588946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5434242593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= -0.000011 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.609345332350E-03 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001730640 -0.000670408 -0.001960692 2 6 0.003435428 -0.003031226 0.002534876 3 6 0.003436594 0.003026923 0.002538027 4 6 -0.001726733 0.000672679 -0.001966378 5 6 0.000844743 0.001955121 -0.000064454 6 6 0.000842698 -0.001955065 -0.000063762 7 1 -0.000078263 -0.000073178 -0.000056494 8 1 -0.000077548 0.000073251 -0.000057636 9 1 -0.000066440 -0.000036089 0.000006774 10 1 -0.000066586 0.000036156 0.000007140 11 6 -0.013394926 0.008522965 0.011351385 12 1 0.001153506 -0.000664462 -0.000858297 13 6 -0.013395787 -0.008535445 0.011337057 14 1 0.001154230 0.000664520 -0.000859062 15 1 -0.000860331 -0.000736716 0.001165509 16 1 -0.000859041 0.000734797 0.001165607 17 16 0.019852222 0.000001324 -0.021296156 18 8 -0.001185073 0.000009721 -0.004800861 19 8 0.002721947 0.000005133 0.001877417 ------------------------------------------------------------------- Cartesian Forces: Max 0.021296156 RMS 0.005514905 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 = 0.000003320 at pt 70 Maximum DWI gradient std dev = 0.010987316 at pt 15 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73271 # 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 1.839372 1.410673 -0.085458 2 6 0 0.711702 0.717745 -0.655770 3 6 0 0.711473 -0.716940 -0.656431 4 6 0 1.838759 -1.410764 -0.086468 5 6 0 2.898762 -0.717729 0.425469 6 6 0 2.899105 0.716813 0.425915 7 1 0 1.824203 2.499769 -0.081852 8 1 0 1.823085 -2.499856 -0.083572 9 1 0 3.760010 -1.234439 0.847292 10 1 0 3.760644 1.232846 0.847972 11 6 0 -0.494599 -1.377375 -0.963102 12 1 0 -1.090157 -1.113894 -1.834230 13 6 0 -0.494193 1.378861 -0.961597 14 1 0 -1.090065 1.116447 -1.832816 15 1 0 -0.605020 2.428510 -0.711405 16 1 0 -0.605752 -2.427275 -0.714089 17 16 0 -1.735583 -0.000062 0.316390 18 8 0 -1.381860 -0.001175 1.704840 19 8 0 -3.074068 0.000203 -0.194095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441196 0.000000 3 C 2.474854 1.434685 0.000000 4 C 2.821437 2.474856 1.441189 0.000000 5 C 2.431759 2.830706 2.440234 1.366009 0.000000 6 C 1.366008 2.440241 2.830698 2.431759 1.434542 7 H 1.089208 2.177763 3.451887 3.910562 3.429920 8 H 3.910563 3.451888 2.177760 1.089209 2.142937 9 H 3.399337 3.919490 3.438396 2.143409 1.089345 10 H 2.143408 3.438403 3.919482 3.399337 2.173958 11 C 3.740440 2.437036 1.408841 2.492822 3.725340 12 H 4.244265 2.826723 2.188756 3.423647 4.601593 13 C 2.492822 1.408825 2.437035 3.740391 4.222771 14 H 3.423658 2.188782 2.826788 4.244354 4.937084 15 H 2.720819 2.159530 3.410283 4.593760 4.844357 16 H 4.593872 3.410313 2.159549 2.720816 4.062358 17 S 3.864189 2.729385 2.729172 3.863715 4.690853 18 O 3.946494 3.236097 3.235732 3.945645 4.524817 19 O 5.113035 3.880730 3.880512 5.112562 6.047644 6 7 8 9 10 6 C 0.000000 7 H 2.142936 0.000000 8 H 3.429920 4.999625 0.000000 9 H 2.173960 4.307548 2.493886 0.000000 10 H 1.089345 2.493887 4.307548 2.467286 0.000000 11 C 4.222821 4.602792 2.721248 4.625976 5.310399 12 H 4.936999 4.962145 3.670513 5.543393 6.019275 13 C 3.725315 2.721276 4.602733 5.310336 4.625959 14 H 4.601636 3.670478 4.962252 6.019375 5.543424 15 H 4.062302 2.510485 5.529797 5.907641 4.787514 16 H 4.844473 5.529934 2.510391 4.787551 5.907786 17 S 4.691081 4.368046 4.367270 5.657481 5.657840 18 O 4.525243 4.441377 4.439988 5.356786 5.357461 19 O 6.047871 5.500317 5.499510 7.022354 7.022721 11 12 13 14 15 11 C 0.000000 12 H 1.087647 0.000000 13 C 2.756237 2.707488 0.000000 14 H 2.707422 2.230342 1.087634 0.000000 15 H 3.815797 3.747629 1.084731 1.792858 0.000000 16 H 1.084736 1.792856 3.815807 3.747543 4.855786 17 S 2.252583 2.506464 2.252938 2.506466 2.869233 18 O 3.130346 3.721323 3.130869 3.721456 3.513558 19 O 3.023699 2.804845 3.024155 2.804938 3.501498 16 17 18 19 16 H 0.000000 17 S 2.868758 0.000000 18 O 3.512766 1.432799 0.000000 19 O 3.500805 1.432529 2.543526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662413 0.7079517 0.6602303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8051530668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.246527413987E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002411221 -0.000907082 -0.002882783 2 6 0.004655796 -0.003726907 0.003768398 3 6 0.004657153 0.003720646 0.003772904 4 6 -0.002406432 0.000910073 -0.002888385 5 6 0.001252202 0.002831287 -0.000105570 6 6 0.001249367 -0.002831336 -0.000105358 7 1 -0.000105029 -0.000098872 -0.000067618 8 1 -0.000104181 0.000098951 -0.000068851 9 1 -0.000100892 -0.000058276 0.000024523 10 1 -0.000101112 0.000058377 0.000024987 11 6 -0.018855198 0.012187563 0.016064797 12 1 0.001600788 -0.000976501 -0.001203025 13 6 -0.018857221 -0.012204775 0.016046165 14 1 0.001601732 0.000976907 -0.001203986 15 1 -0.001176339 -0.001013481 0.001578881 16 1 -0.001174665 0.001010942 0.001578847 17 16 0.027738608 0.000004262 -0.029882779 18 8 -0.001508229 0.000012388 -0.006932636 19 8 0.004044873 0.000005836 0.002481490 ------------------------------------------------------------------- Cartesian Forces: Max 0.029882779 RMS 0.007754871 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 = 0.000002983 at pt 13 Maximum DWI gradient std dev = 0.007488702 at pt 12 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97697 # 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 1.837613 1.410031 -0.087606 2 6 0 0.715082 0.715108 -0.652918 3 6 0 0.714854 -0.714307 -0.653576 4 6 0 1.837004 -1.410119 -0.088619 5 6 0 2.899694 -0.715632 0.425376 6 6 0 2.900034 0.714716 0.425822 7 1 0 1.823355 2.498956 -0.082393 8 1 0 1.822244 -2.499042 -0.084123 9 1 0 3.759112 -1.234980 0.847550 10 1 0 3.759744 1.233388 0.848234 11 6 0 -0.508393 -1.368439 -0.951197 12 1 0 -1.077123 -1.122202 -1.845770 13 6 0 -0.507988 1.369912 -0.949706 14 1 0 -1.077024 1.124761 -1.844365 15 1 0 -0.615215 2.419818 -0.697727 16 1 0 -0.615932 -2.418605 -0.700412 17 16 0 -1.727969 -0.000061 0.308167 18 8 0 -1.382640 -0.001169 1.700957 19 8 0 -3.071781 0.000206 -0.192777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436166 0.000000 3 C 2.468547 1.429415 0.000000 4 C 2.820150 2.468548 1.436158 0.000000 5 C 2.430968 2.825290 2.436732 1.369603 0.000000 6 C 1.369602 2.436739 2.825282 2.430968 1.430348 7 H 1.089032 2.176209 3.446750 3.909104 3.427815 8 H 3.909105 3.446752 2.176205 1.089033 2.145003 9 H 3.400405 3.914124 3.433946 2.145131 1.089290 10 H 2.145130 3.433954 3.914116 3.400405 2.171906 11 C 3.737570 2.434549 1.418732 2.499332 3.733117 12 H 4.242526 2.830301 2.190636 3.415056 4.597659 13 C 2.499335 1.418715 2.434545 3.737517 4.225239 14 H 3.415068 2.190663 2.830367 4.242619 4.934881 15 H 2.721816 2.162807 3.404964 4.588334 4.842209 16 H 4.588450 3.404998 2.162826 2.721806 4.065358 17 S 3.854656 2.720965 2.720750 3.854184 4.684127 18 O 3.944676 3.233298 3.232936 3.943834 4.525035 19 O 5.108896 3.881127 3.880911 5.108428 6.045911 6 7 8 9 10 6 C 0.000000 7 H 2.145003 0.000000 8 H 3.427815 4.997999 0.000000 9 H 2.171907 4.307462 2.493456 0.000000 10 H 1.089290 2.493458 4.307462 2.468368 0.000000 11 C 4.225292 4.598762 2.731657 4.633022 5.312668 12 H 4.934792 4.963372 3.661341 5.536773 6.016788 13 C 3.733093 2.731691 4.598699 5.312602 4.633008 14 H 4.597704 3.661305 4.963482 6.016892 5.536805 15 H 4.065306 2.516252 5.523849 5.905943 4.789350 16 H 4.842326 5.523992 2.516145 4.789380 5.906090 17 S 4.684353 4.359992 4.359222 5.650134 5.650492 18 O 4.525457 4.439524 4.438149 5.356137 5.356807 19 O 6.046137 5.497117 5.496320 7.019192 7.019556 11 12 13 14 15 11 C 0.000000 12 H 1.088276 0.000000 13 C 2.738352 2.708778 0.000000 14 H 2.708715 2.246964 1.088262 0.000000 15 H 3.798230 3.751969 1.085032 1.790313 0.000000 16 H 1.085038 1.790308 3.798245 3.751890 4.838425 17 S 2.223921 2.514408 2.224281 2.514428 2.847079 18 O 3.109286 3.732201 3.109806 3.732348 3.493394 19 O 3.003223 2.823269 3.003676 2.823371 3.484855 16 17 18 19 16 H 0.000000 17 S 2.846615 0.000000 18 O 3.492623 1.434962 0.000000 19 O 3.484184 1.434146 2.537603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815166 0.7095700 0.6615529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0710903125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.651446627131E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.82D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002927112 -0.001032390 -0.003699771 2 6 0.005339086 -0.003814324 0.004949618 3 6 0.005340282 0.003806404 0.004954861 4 6 -0.002921584 0.001035977 -0.003705204 5 6 0.001616181 0.003530021 -0.000191584 6 6 0.001612665 -0.003530135 -0.000191766 7 1 -0.000119818 -0.000112728 -0.000073219 8 1 -0.000118846 0.000112793 -0.000074549 9 1 -0.000132471 -0.000081070 0.000042961 10 1 -0.000132752 0.000081207 0.000043528 11 6 -0.023428057 0.015498107 0.020266829 12 1 0.001950659 -0.001255119 -0.001364533 13 6 -0.023431876 -0.015520361 0.020244942 14 1 0.001951913 0.001255765 -0.001365631 15 1 -0.001471783 -0.001261413 0.001947279 16 1 -0.001469728 0.001258273 0.001947132 17 16 0.034578646 0.000007399 -0.037526896 18 8 -0.001657886 0.000015010 -0.009108594 19 8 0.005422482 0.000006586 0.002904595 ------------------------------------------------------------------- Cartesian Forces: Max 0.037526896 RMS 0.009705111 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 = 0.000005113 at pt 27 Maximum DWI gradient std dev = 0.005918679 at pt 24 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22124 # 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 1.835915 1.409461 -0.089799 2 6 0 0.718100 0.713030 -0.649928 3 6 0 0.717873 -0.712234 -0.650583 4 6 0 1.835309 -1.409547 -0.090815 5 6 0 2.900651 -0.713569 0.425239 6 6 0 2.900990 0.712652 0.425685 7 1 0 1.822593 2.498230 -0.082874 8 1 0 1.821488 -2.498316 -0.084613 9 1 0 3.758176 -1.235569 0.847874 10 1 0 3.758806 1.233978 0.848561 11 6 0 -0.522081 -1.359314 -0.939165 12 1 0 -1.064312 -1.130794 -1.855666 13 6 0 -0.521680 1.360774 -0.937686 14 1 0 -1.064205 1.133358 -1.854269 15 1 0 -0.625564 2.411045 -0.684069 16 1 0 -0.626267 -2.409854 -0.686755 17 16 0 -1.720351 -0.000059 0.299866 18 8 0 -1.383316 -0.001162 1.696827 19 8 0 -3.069308 0.000209 -0.191544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431178 0.000000 3 C 2.462943 1.425264 0.000000 4 C 2.819009 2.462945 1.431171 0.000000 5 C 2.430263 2.820407 2.433498 1.373190 0.000000 6 C 1.373189 2.433505 2.820399 2.430263 1.426221 7 H 1.088873 2.174487 3.442351 3.907806 3.425791 8 H 3.907807 3.442352 2.174483 1.088874 2.147059 9 H 3.401544 3.909285 3.429678 2.146817 1.089245 10 H 2.146817 3.429686 3.909277 3.401543 2.169924 11 C 3.734660 2.432348 1.428103 2.505895 3.740813 12 H 4.240578 2.833811 2.191712 3.405907 4.593205 13 C 2.505900 1.428087 2.432341 3.734604 4.227624 14 H 3.405920 2.191741 2.833880 4.240675 4.932279 15 H 2.723088 2.165607 3.400120 4.583096 4.840244 16 H 4.583216 3.400159 2.165626 2.723071 4.068546 17 S 3.845207 2.712315 2.712100 3.844738 4.677443 18 O 3.942758 3.230059 3.229699 3.941923 4.525133 19 O 5.104661 3.881069 3.880855 5.104197 6.044031 6 7 8 9 10 6 C 0.000000 7 H 2.147059 0.000000 8 H 3.425790 4.996546 0.000000 9 H 2.169926 4.307439 2.492954 0.000000 10 H 1.089245 2.492955 4.307439 2.469548 0.000000 11 C 4.227679 4.594712 2.742244 4.639980 5.314802 12 H 4.932188 4.964557 3.651656 5.529602 6.013939 13 C 3.740789 2.742284 4.594643 5.314733 4.639969 14 H 4.593251 3.651618 4.964672 6.014046 5.529634 15 H 4.068497 2.522401 5.518082 5.904390 4.791361 16 H 4.840362 5.518231 2.522282 4.791385 5.904538 17 S 4.677668 4.352056 4.351291 5.642787 5.643144 18 O 4.525550 4.437583 4.436223 5.355317 5.355981 19 O 6.044254 5.493871 5.493082 7.015844 7.016206 11 12 13 14 15 11 C 0.000000 12 H 1.089133 0.000000 13 C 2.720089 2.710176 0.000000 14 H 2.710116 2.264153 1.089118 0.000000 15 H 3.780395 3.756296 1.085441 1.787249 0.000000 16 H 1.085448 1.787240 3.780415 3.756225 4.820899 17 S 2.195136 2.520966 2.195499 2.521004 2.824908 18 O 3.087840 3.741396 3.088357 3.741558 3.472980 19 O 2.982550 2.840507 2.982998 2.840620 3.467938 16 17 18 19 16 H 0.000000 17 S 2.824456 0.000000 18 O 3.472231 1.437043 0.000000 19 O 3.467288 1.435678 2.531505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970671 0.7112325 0.6628743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3461445294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113522764234E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.50D-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 -0.003196624 -0.001028189 -0.004303023 2 6 0.005338212 -0.003368887 0.005962796 3 6 0.005339109 0.003359727 0.005968094 4 6 -0.003190519 0.001032127 -0.004308238 5 6 0.001878184 0.003932452 -0.000337300 6 6 0.001874131 -0.003932548 -0.000337690 7 1 -0.000120734 -0.000113025 -0.000076584 8 1 -0.000119657 0.000113063 -0.000077994 9 1 -0.000156420 -0.000101621 0.000056924 10 1 -0.000156758 0.000101794 0.000057587 11 6 -0.026657951 0.018183071 0.023660230 12 1 0.002146285 -0.001456537 -0.001319118 13 6 -0.026664025 -0.018210361 0.023636398 14 1 0.002147858 0.001457271 -0.001320244 15 1 -0.001734490 -0.001467423 0.002262859 16 1 -0.001732108 0.001463730 0.002262638 17 16 0.039881496 0.000010576 -0.043712555 18 8 -0.001621564 0.000017443 -0.011197320 19 8 0.006745576 0.000007336 0.003122539 ------------------------------------------------------------------- Cartesian Forces: Max 0.043712555 RMS 0.011218070 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 = 0.000005480 at pt 28 Maximum DWI gradient std dev = 0.004698840 at pt 24 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46551 # 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 1.834322 1.408982 -0.091998 2 6 0 0.720642 0.711495 -0.646809 3 6 0 0.720415 -0.710704 -0.647461 4 6 0 1.833719 -1.409066 -0.093017 5 6 0 2.901607 -0.711601 0.425031 6 6 0 2.901944 0.710684 0.425477 7 1 0 1.821935 2.497611 -0.083326 8 1 0 1.820837 -2.497696 -0.085073 9 1 0 3.757225 -1.236202 0.848223 10 1 0 3.757853 1.234612 0.848915 11 6 0 -0.535569 -1.350006 -0.926959 12 1 0 -1.052098 -1.139445 -1.863641 13 6 0 -0.535171 1.351452 -0.925492 14 1 0 -1.051982 1.142014 -1.862252 15 1 0 -0.636233 2.402121 -0.670175 16 1 0 -0.636921 -2.400952 -0.672864 17 16 0 -1.712711 -0.000057 0.291450 18 8 0 -1.383876 -0.001155 1.692396 19 8 0 -3.066632 0.000212 -0.190396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426390 0.000000 3 C 2.458129 1.422198 0.000000 4 C 2.818049 2.458131 1.426382 0.000000 5 C 2.429669 2.816142 2.430605 1.376669 0.000000 6 C 1.376669 2.430612 2.816134 2.429667 1.422286 7 H 1.088734 2.172687 3.438732 3.906707 3.423910 8 H 3.906707 3.438732 2.172683 1.088735 2.149047 9 H 3.402730 3.905058 3.425702 2.148416 1.089210 10 H 2.148416 3.425710 3.905051 3.402729 2.168082 11 C 3.731697 2.430295 1.436775 2.512464 3.748282 12 H 4.238470 2.837123 2.191966 3.396432 4.588340 13 C 2.512473 1.436758 2.430284 3.731637 4.229840 14 H 3.396443 2.191995 2.837194 4.238570 4.929343 15 H 2.724749 2.167918 3.395686 4.578091 4.838497 16 H 4.578215 3.395730 2.167936 2.724724 4.071912 17 S 3.835866 2.703302 2.703086 3.835399 4.670768 18 O 3.940729 3.226258 3.225900 3.939902 4.525076 19 O 5.100360 3.880423 3.880211 5.099901 6.041963 6 7 8 9 10 6 C 0.000000 7 H 2.149048 0.000000 8 H 3.423910 4.995307 0.000000 9 H 2.168084 4.307492 2.492390 0.000000 10 H 1.089211 2.492392 4.307492 2.470815 0.000000 11 C 4.229897 4.590610 2.752928 4.646752 5.316714 12 H 4.929249 4.965659 3.641690 5.522061 6.010802 13 C 3.748261 2.752975 4.590535 5.316642 4.646743 14 H 4.588385 3.641650 4.965777 6.010911 5.522093 15 H 4.071868 2.529051 5.512507 5.902999 4.793610 16 H 4.838616 5.512662 2.528919 4.793628 5.903150 17 S 4.670991 4.344252 4.343493 5.635446 5.635800 18 O 4.525489 4.435566 4.434219 5.354333 5.354993 19 O 6.042183 5.490588 5.489808 7.012309 7.012668 11 12 13 14 15 11 C 0.000000 12 H 1.090189 0.000000 13 C 2.701458 2.711440 0.000000 14 H 2.711387 2.281460 1.090173 0.000000 15 H 3.762250 3.760318 1.085958 1.783749 0.000000 16 H 1.085967 1.783738 3.762274 3.760257 4.803074 17 S 2.166229 2.525675 2.166593 2.525732 2.802496 18 O 3.065950 3.748491 3.066461 3.748668 3.452021 19 O 2.961738 2.856031 2.962180 2.856157 3.450536 16 17 18 19 16 H 0.000000 17 S 2.802057 0.000000 18 O 3.451293 1.439022 0.000000 19 O 3.449907 1.437108 2.525189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129611 0.7129569 0.6642001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6331202823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.167601419628E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.00D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-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 -0.003237527 -0.000911325 -0.004672515 2 6 0.004761289 -0.002630922 0.006786259 3 6 0.004761943 0.002620863 0.006791134 4 6 -0.003230982 0.000915304 -0.004677528 5 6 0.002025328 0.004040588 -0.000539852 6 6 0.002020929 -0.004040533 -0.000540240 7 1 -0.000109847 -0.000101936 -0.000080692 8 1 -0.000108686 0.000101967 -0.000082155 9 1 -0.000171214 -0.000117915 0.000063454 10 1 -0.000171628 0.000118111 0.000064186 11 6 -0.028548165 0.020139342 0.026190565 12 1 0.002183322 -0.001572901 -0.001109513 13 6 -0.028556740 -0.020171451 0.026166106 14 1 0.002185137 0.001573545 -0.001110573 15 1 -0.001954594 -0.001624675 0.002524363 16 1 -0.001951945 0.001620508 0.002524064 17 16 0.043583603 0.000013820 -0.048333396 18 8 -0.001417208 0.000019575 -0.013108035 19 8 0.007936983 0.000008035 0.003144368 ------------------------------------------------------------------- Cartesian Forces: Max 0.048333396 RMS 0.012281577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003791779 at pt 47 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70977 # 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 1.832855 1.408606 -0.094177 2 6 0 0.722654 0.710435 -0.643553 3 6 0 0.722427 -0.709648 -0.644204 4 6 0 1.832254 -1.408689 -0.095198 5 6 0 2.902546 -0.709768 0.424733 6 6 0 2.902881 0.708851 0.425178 7 1 0 1.821398 2.497111 -0.083780 8 1 0 1.820306 -2.497196 -0.085534 9 1 0 3.756279 -1.236869 0.848563 10 1 0 3.756904 1.235280 0.849259 11 6 0 -0.548792 -1.340556 -0.914565 12 1 0 -1.040770 -1.148007 -1.869573 13 6 0 -0.548398 1.341986 -0.913108 14 1 0 -1.040644 1.150579 -1.868190 15 1 0 -0.647288 2.393035 -0.655890 16 1 0 -0.647961 -2.391891 -0.658581 17 16 0 -1.705050 -0.000054 0.282905 18 8 0 -1.384306 -0.001148 1.687630 19 8 0 -3.063747 0.000214 -0.189344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421902 0.000000 3 C 2.454095 1.420083 0.000000 4 C 2.817295 2.454097 1.421894 0.000000 5 C 2.429201 2.812497 2.428074 1.379979 0.000000 6 C 1.379979 2.428081 2.812489 2.429199 1.418619 7 H 1.088614 2.170897 3.435857 3.905831 3.422212 8 H 3.905832 3.435858 2.170893 1.088615 2.150933 9 H 3.403948 3.901447 3.422071 2.149902 1.089187 10 H 2.149902 3.422080 3.901440 3.403946 2.166417 11 C 3.728696 2.428289 1.444693 2.519005 3.755442 12 H 4.236275 2.840175 2.191473 3.386833 4.583191 13 C 2.519018 1.444677 2.428273 3.728632 4.231847 14 H 3.386842 2.191502 2.840248 4.236378 4.926168 15 H 2.726854 2.169801 3.391593 4.573359 4.836988 16 H 4.573486 3.391642 2.169818 2.726822 4.075440 17 S 3.826654 2.693857 2.693641 3.826191 4.664092 18 O 3.938574 3.221808 3.221451 3.937754 4.524837 19 O 5.096011 3.879117 3.878907 5.095557 6.039687 6 7 8 9 10 6 C 0.000000 7 H 2.150934 0.000000 8 H 3.422212 4.994307 0.000000 9 H 2.166419 4.307625 2.491777 0.000000 10 H 1.089187 2.491779 4.307625 2.472150 0.000000 11 C 4.231906 4.586468 2.763645 4.653279 5.318367 12 H 4.926073 4.966684 3.631648 5.514331 6.007478 13 C 3.755422 2.763699 4.586388 5.318292 4.653274 14 H 4.583236 3.631604 4.966806 6.007589 5.514361 15 H 4.075400 2.536247 5.507149 5.901778 4.796122 16 H 4.837108 5.507310 2.536102 4.796133 5.901931 17 S 4.664313 4.336603 4.335851 5.628125 5.628477 18 O 4.525246 4.433478 4.432144 5.353191 5.353845 19 O 6.039905 5.487283 5.486511 7.008593 7.008949 11 12 13 14 15 11 C 0.000000 12 H 1.091403 0.000000 13 C 2.682543 2.712438 0.000000 14 H 2.712393 2.298586 1.091386 0.000000 15 H 3.743838 3.763885 1.086575 1.779915 0.000000 16 H 1.086585 1.779902 3.743866 3.763834 4.784927 17 S 2.137244 2.528285 2.137607 2.528360 2.779762 18 O 3.043602 3.753265 3.044108 3.753457 3.430364 19 O 2.940852 2.869497 2.941286 2.869635 3.432569 16 17 18 19 16 H 0.000000 17 S 2.779337 0.000000 18 O 3.429659 1.440878 0.000000 19 O 3.431963 1.438429 2.518642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292303 0.7147524 0.6655323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9333538518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.225354276672E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003112576 -0.000714208 -0.004836267 2 6 0.003808602 -0.001825948 0.007445217 3 6 0.003809189 0.001815264 0.007449384 4 6 -0.003105670 0.000718031 -0.004841098 5 6 0.002069230 0.003915336 -0.000788225 6 6 0.002064567 -0.003915055 -0.000788476 7 1 -0.000090907 -0.000083051 -0.000087577 8 1 -0.000089680 0.000083049 -0.000089066 9 1 -0.000177014 -0.000128934 0.000061439 10 1 -0.000177479 0.000129168 0.000062232 11 6 -0.029302508 0.021355456 0.027915152 12 1 0.002086814 -0.001616786 -0.000798420 13 6 -0.029313636 -0.021392037 0.027891313 14 1 0.002088779 0.001617239 -0.000799285 15 1 -0.002124872 -0.001730856 0.002733182 16 1 -0.002122030 0.001726270 0.002732844 17 16 0.045812359 0.000016938 -0.051468354 18 8 -0.001071170 0.000021413 -0.014781664 19 8 0.008948001 0.000008712 0.002987668 ------------------------------------------------------------------- Cartesian Forces: Max 0.051468354 RMS 0.012940274 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 = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003170716 at pt 47 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95403 # 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 1.831517 1.408341 -0.096318 2 6 0 0.724123 0.709764 -0.640146 3 6 0 0.723897 -0.708983 -0.640795 4 6 0 1.830920 -1.408422 -0.097341 5 6 0 2.903454 -0.708090 0.424327 6 6 0 2.903786 0.707174 0.424772 7 1 0 1.820987 2.496737 -0.084265 8 1 0 1.819902 -2.496822 -0.086028 9 1 0 3.755354 -1.237558 0.848859 10 1 0 3.755977 1.235970 0.849559 11 6 0 -0.561709 -1.331028 -0.901978 12 1 0 -1.030539 -1.156398 -1.873457 13 6 0 -0.561320 1.332441 -0.900532 14 1 0 -1.030403 1.158973 -1.872078 15 1 0 -0.658738 2.383813 -0.641109 16 1 0 -0.659396 -2.382694 -0.643802 17 16 0 -1.697379 -0.000051 0.274233 18 8 0 -1.384588 -0.001141 1.682509 19 8 0 -3.060654 0.000217 -0.188405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417772 0.000000 3 C 2.450783 1.418747 0.000000 4 C 2.816763 2.450785 1.417764 0.000000 5 C 2.428868 2.809429 2.425892 1.383087 0.000000 6 C 1.383088 2.425899 2.809421 2.428866 1.415264 7 H 1.088513 2.169190 3.433652 3.905193 3.420719 8 H 3.905194 3.433653 2.169185 1.088515 2.152698 9 H 3.405186 3.898405 3.418800 2.151264 1.089173 10 H 2.151265 3.418808 3.898398 3.405184 2.164946 11 C 3.725689 2.426263 1.451875 2.525490 3.762245 12 H 4.234085 2.842966 2.190361 3.377284 4.577891 13 C 2.525508 1.451859 2.426244 3.725622 4.233636 14 H 3.377291 2.190390 2.843041 4.234191 4.922868 15 H 2.729416 2.171347 3.387782 4.568931 4.835724 16 H 4.569062 3.387836 2.171363 2.729377 4.079104 17 S 3.817588 2.683952 2.683736 3.817128 4.657414 18 O 3.936266 3.216640 3.216285 3.935454 4.524389 19 O 5.091623 3.877121 3.876912 5.091174 6.037195 6 7 8 9 10 6 C 0.000000 7 H 2.152698 0.000000 8 H 3.420718 4.993559 0.000000 9 H 2.164948 4.307837 2.491131 0.000000 10 H 1.089174 2.491134 4.307836 2.473529 0.000000 11 C 4.233697 4.582322 2.774332 4.659528 5.319753 12 H 4.922771 4.967675 3.621692 5.506575 6.004080 13 C 3.762227 2.774394 4.582236 5.319675 4.659526 14 H 4.577935 3.621644 4.967801 6.004192 5.506602 15 H 4.079069 2.543985 5.502033 5.900724 4.798890 16 H 4.835845 5.502201 2.543827 4.798895 5.900879 17 S 4.657634 4.329130 4.328385 5.620847 5.621196 18 O 4.524794 4.431319 4.430000 5.351887 5.352537 19 O 6.037410 5.483965 5.483203 7.004711 7.005063 11 12 13 14 15 11 C 0.000000 12 H 1.092735 0.000000 13 C 2.663470 2.713129 0.000000 14 H 2.713093 2.315371 1.092718 0.000000 15 H 3.725254 3.766963 1.087278 1.775853 0.000000 16 H 1.087289 1.775838 3.725286 3.766923 4.766508 17 S 2.108250 2.528712 2.108610 2.528803 2.756707 18 O 3.020812 3.755644 3.021309 3.755849 3.407942 19 O 2.919954 2.880716 2.920379 2.880866 3.414040 16 17 18 19 16 H 0.000000 17 S 2.756298 0.000000 18 O 3.407260 1.442596 0.000000 19 O 3.413457 1.439636 2.511876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458821 0.7166239 0.6668705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2472568998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.285053001818E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002887878 -0.000471270 -0.004835842 2 6 0.002667046 -0.001096750 0.007974101 3 6 0.002667799 0.001085562 0.007977440 4 6 -0.002880659 0.000474740 -0.004840536 5 6 0.002028846 0.003628981 -0.001070024 6 6 0.002024023 -0.003628374 -0.001070031 7 1 -0.000067732 -0.000059795 -0.000098386 8 1 -0.000066454 0.000059778 -0.000099875 9 1 -0.000174947 -0.000134345 0.000050680 10 1 -0.000175475 0.000134611 0.000051503 11 6 -0.029152352 0.021859668 0.028918428 12 1 0.001891919 -0.001607976 -0.000442430 13 6 -0.029165987 -0.021900271 0.028896324 14 1 0.001893904 0.001608134 -0.000443012 15 1 -0.002240946 -0.001786294 0.002891864 16 1 -0.002237976 0.001781363 0.002891476 17 16 0.046736825 0.000019954 -0.053243076 18 8 -0.000609166 0.000022926 -0.016178247 19 8 0.009749211 0.000009358 0.002669642 ------------------------------------------------------------------- Cartesian Forces: Max 0.053243076 RMS 0.013247479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002670423 at pt 47 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19829 # 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 1.830303 1.408189 -0.098412 2 6 0 0.725060 0.709397 -0.636560 3 6 0 0.724834 -0.708620 -0.637207 4 6 0 1.829709 -1.408268 -0.099437 5 6 0 2.904321 -0.706577 0.423795 6 6 0 2.904651 0.705661 0.424241 7 1 0 1.820702 2.496490 -0.084815 8 1 0 1.819623 -2.496576 -0.086585 9 1 0 3.754465 -1.238255 0.849074 10 1 0 3.755085 1.236669 0.849779 11 6 0 -0.574293 -1.321499 -0.889201 12 1 0 -1.021542 -1.164601 -1.875361 13 6 0 -0.573911 1.322894 -0.887764 14 1 0 -1.021396 1.167176 -1.873985 15 1 0 -0.670554 2.374500 -0.625750 16 1 0 -0.671196 -2.373406 -0.628444 17 16 0 -1.689714 -0.000048 0.265441 18 8 0 -1.384700 -0.001133 1.677021 19 8 0 -3.057360 0.000221 -0.187602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414028 0.000000 3 C 2.448110 1.418018 0.000000 4 C 2.816457 2.448113 1.414020 0.000000 5 C 2.428672 2.806869 2.424024 1.385978 0.000000 6 C 1.385978 2.424032 2.806861 2.428670 1.412238 7 H 1.088429 2.167615 3.432025 3.904796 3.419438 8 H 3.904797 3.432026 2.167610 1.088430 2.154333 9 H 3.406435 3.895863 3.415876 2.152502 1.089169 10 H 2.152503 3.415885 3.895857 3.406432 2.163670 11 C 3.722717 2.424187 1.458373 2.531892 3.768665 12 H 4.231999 2.845544 2.188784 3.367924 4.572560 13 C 2.531915 1.458357 2.424163 3.722646 4.235213 14 H 3.367927 2.188811 2.845620 4.232108 4.919553 15 H 2.732421 2.172653 3.384209 4.564828 4.834698 16 H 4.564964 3.384268 2.172669 2.732374 4.082873 17 S 3.808679 2.673584 2.673367 3.808223 4.650744 18 O 3.933775 3.210699 3.210346 3.932970 4.523706 19 O 5.087197 3.874428 3.874221 5.086753 6.034485 6 7 8 9 10 6 C 0.000000 7 H 2.154334 0.000000 8 H 3.419437 4.993066 0.000000 9 H 2.163672 4.308122 2.490470 0.000000 10 H 1.089169 2.490473 4.308121 2.474924 0.000000 11 C 4.235275 4.578218 2.784929 4.665476 5.320882 12 H 4.919456 4.968702 3.611938 5.498929 6.000721 13 C 3.768650 2.785000 4.578126 5.320801 4.665479 14 H 4.572602 3.611887 4.968830 6.000834 5.498954 15 H 4.082841 2.552224 5.497186 5.899821 4.801887 16 H 4.834820 5.497361 2.552051 4.801885 5.899979 17 S 4.650961 4.321851 4.321114 5.613633 5.613979 18 O 4.524107 4.429084 4.427779 5.350418 5.351062 19 O 6.034697 5.480640 5.479887 7.000677 7.001026 11 12 13 14 15 11 C 0.000000 12 H 1.094149 0.000000 13 C 2.644394 2.713550 0.000000 14 H 2.713524 2.331778 1.094132 0.000000 15 H 3.706627 3.769610 1.088056 1.771669 0.000000 16 H 1.088068 1.771653 3.706662 3.769581 4.747907 17 S 2.079327 2.526989 2.079681 2.527094 2.733383 18 O 2.997602 3.755657 2.998090 3.755873 3.384728 19 O 2.899104 2.889618 2.899519 2.889779 3.394999 16 17 18 19 16 H 0.000000 17 S 2.732992 0.000000 18 O 3.384071 1.444158 0.000000 19 O 3.394440 1.440730 2.504918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629079 0.7185739 0.6682131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5746780889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.345243122302E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002616029 -0.000212169 -0.004710118 2 6 0.001476197 -0.000508446 0.008400604 3 6 0.001477328 0.000496817 0.008403049 4 6 -0.002608483 0.000215195 -0.004714703 5 6 0.001922766 0.003244426 -0.001374054 6 6 0.001917796 -0.003243451 -0.001373776 7 1 -0.000043500 -0.000035032 -0.000113554 8 1 -0.000042183 0.000034982 -0.000115020 9 1 -0.000166366 -0.000134305 0.000031358 10 1 -0.000166938 0.000134617 0.000032200 11 6 -0.028291804 0.021694043 0.029277898 12 1 0.001633780 -0.001566337 -0.000084423 13 6 -0.028307787 -0.021738130 0.029258518 14 1 0.001635663 0.001566155 -0.000084631 15 1 -0.002300901 -0.001792837 0.003003354 16 1 -0.002297864 0.001787619 0.003002925 17 16 0.046509699 0.000022707 -0.053776867 18 8 -0.000054461 0.000024140 -0.017268609 19 8 0.010323086 0.000010005 0.002205850 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776867 RMS 0.013248466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284331 at pt 47 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44255 # 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 1.829199 1.408149 -0.100454 2 6 0 0.725482 0.709257 -0.632760 3 6 0 0.725257 -0.708486 -0.633406 4 6 0 1.828608 -1.408227 -0.101481 5 6 0 2.905140 -0.705229 0.423119 6 6 0 2.905468 0.704313 0.423565 7 1 0 1.820537 2.496369 -0.085463 8 1 0 1.819466 -2.496455 -0.087241 9 1 0 3.753624 -1.238948 0.849168 10 1 0 3.754241 1.237363 0.849877 11 6 0 -0.586526 -1.312058 -0.876236 12 1 0 -1.013855 -1.172656 -1.875400 13 6 0 -0.586151 1.313432 -0.874807 14 1 0 -1.013700 1.175230 -1.874025 15 1 0 -0.682687 2.365152 -0.609728 16 1 0 -0.683314 -2.364087 -0.612425 17 16 0 -1.682077 -0.000044 0.256545 18 8 0 -1.384616 -0.001125 1.671154 19 8 0 -3.053872 0.000224 -0.186966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410670 0.000000 3 C 2.445990 1.417743 0.000000 4 C 2.816376 2.445993 1.410662 0.000000 5 C 2.428610 2.804739 2.422426 1.388644 0.000000 6 C 1.388646 2.422434 2.804730 2.428606 1.409542 7 H 1.088358 2.166206 3.430886 3.904638 3.418370 8 H 3.904639 3.430886 2.166200 1.088359 2.155840 9 H 3.407685 3.893746 3.413272 2.153619 1.089173 10 H 2.153621 3.413281 3.893739 3.407682 2.162582 11 C 3.719824 2.422057 1.464254 2.538182 3.774691 12 H 4.230124 2.847990 2.186896 3.358851 4.567297 13 C 2.538210 1.464239 2.422028 3.719748 4.236593 14 H 3.358851 2.186921 2.848068 4.230234 4.916330 15 H 2.735834 2.173813 3.380846 4.561065 4.833893 16 H 4.561206 3.380912 2.173828 2.735778 4.086706 17 S 3.799935 2.662764 2.662547 3.799483 4.644092 18 O 3.931062 3.203931 3.203580 3.930265 4.522760 19 O 5.082727 3.871044 3.870839 5.082288 6.031558 6 7 8 9 10 6 C 0.000000 7 H 2.155841 0.000000 8 H 3.418368 4.992825 0.000000 9 H 2.162584 4.308475 2.489810 0.000000 10 H 1.089174 2.489813 4.308474 2.476311 0.000000 11 C 4.236656 4.574209 2.795372 4.671109 5.321773 12 H 4.916234 4.969849 3.602452 5.491496 5.997506 13 C 3.774679 2.795452 4.574111 5.321690 4.671116 14 H 4.567336 3.602396 4.969980 5.997617 5.491517 15 H 4.086679 2.560899 5.492630 5.899049 4.805069 16 H 4.834016 5.492813 2.560712 4.805061 5.899209 17 S 4.644307 4.314782 4.314053 5.606508 5.606850 18 O 4.523157 4.426758 4.425468 5.348773 5.349411 19 O 6.031768 5.477308 5.476566 6.996508 6.996853 11 12 13 14 15 11 C 0.000000 12 H 1.095615 0.000000 13 C 2.625491 2.713808 0.000000 14 H 2.713791 2.347887 1.095598 0.000000 15 H 3.688109 3.771961 1.088899 1.767464 0.000000 16 H 1.088912 1.767447 3.688148 3.771943 4.729240 17 S 2.050562 2.523238 2.050909 2.523355 2.709863 18 O 2.974002 3.753398 2.974478 3.753622 3.360714 19 O 2.878363 2.896227 2.878765 2.896396 3.375519 16 17 18 19 16 H 0.000000 17 S 2.709490 0.000000 18 O 3.360082 1.445546 0.000000 19 O 3.374986 1.441709 2.497804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802875 0.7206043 0.6695573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9151254255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.404680196645E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.09D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002334038 0.000040126 -0.004490469 2 6 0.000329728 -0.000074695 0.008742123 3 6 0.000331422 0.000062601 0.008743641 4 6 -0.002326135 -0.000037642 -0.004494974 5 6 0.001767456 0.002810818 -0.001690575 6 6 0.001762375 -0.002809417 -0.001690006 7 1 -0.000020516 -0.000010835 -0.000132958 8 1 -0.000019164 0.000010767 -0.000134384 9 1 -0.000152452 -0.000129302 0.000003805 10 1 -0.000153074 0.000129662 0.000004640 11 6 -0.026867274 0.020903443 0.029055230 12 1 0.001343549 -0.001509184 0.000246180 13 6 -0.026885401 -0.020950388 0.029039439 14 1 0.001345213 0.001508619 0.000246395 15 1 -0.002304643 -0.001753081 0.003070585 16 1 -0.002301594 0.001747648 0.003070100 17 16 0.045253862 0.000025183 -0.053170069 18 8 0.000571689 0.000025034 -0.018029475 19 8 0.010658998 0.000010643 0.001610772 ------------------------------------------------------------------- Cartesian Forces: Max 0.053170069 RMS 0.012978173 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= -0.0000952220 Current lowest Hessian eigenvalue = 0.0004005699 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994320 at pt 47 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.68681 # 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 1.828188 1.408219 -0.102443 2 6 0 0.725412 0.709282 -0.628701 3 6 0 0.725187 -0.708517 -0.629347 4 6 0 1.827601 -1.408296 -0.103473 5 6 0 2.905906 -0.704041 0.422275 6 6 0 2.906232 0.703126 0.422721 7 1 0 1.820484 2.496370 -0.086249 8 1 0 1.819420 -2.496456 -0.088034 9 1 0 3.752844 -1.239624 0.849094 10 1 0 3.753457 1.238041 0.849807 11 6 0 -0.598392 -1.302806 -0.863084 12 1 0 -1.007500 -1.180661 -1.873705 13 6 0 -0.598026 1.304158 -0.861661 14 1 0 -1.007337 1.183231 -1.872327 15 1 0 -0.695079 2.355839 -0.592946 16 1 0 -0.695689 -2.354804 -0.595645 17 16 0 -1.674490 -0.000039 0.247558 18 8 0 -1.384306 -0.001116 1.664897 19 8 0 -3.050199 0.000228 -0.186533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407684 0.000000 3 C 2.444342 1.417800 0.000000 4 C 2.816515 2.444345 1.407676 0.000000 5 C 2.428672 2.802961 2.421046 1.391089 0.000000 6 C 1.391090 2.421054 2.802952 2.428668 1.407168 7 H 1.088299 2.164976 3.430151 3.904711 3.417510 8 H 3.904712 3.430151 2.164970 1.088301 2.157225 9 H 3.408928 3.891974 3.410948 2.154621 1.089186 10 H 2.154624 3.410958 3.891967 3.408924 2.161669 11 C 3.717057 2.419895 1.469583 2.544323 3.780314 12 H 4.228568 2.850421 2.184845 3.350125 4.562174 13 C 2.544357 1.469569 2.419860 3.716978 4.237794 14 H 3.350121 2.184868 2.850500 4.228680 4.913295 15 H 2.739608 2.174907 3.377685 4.557654 4.833284 16 H 4.557800 3.377757 2.174922 2.739544 4.090558 17 S 3.791364 2.651508 2.651293 3.790917 4.637475 18 O 3.928082 3.196274 3.195925 3.927293 4.521519 19 O 5.078205 3.866976 3.866774 5.077772 6.028418 6 7 8 9 10 6 C 0.000000 7 H 2.157226 0.000000 8 H 3.417508 4.992827 0.000000 9 H 2.161671 4.308890 2.489169 0.000000 10 H 1.089186 2.489172 4.308888 2.477665 0.000000 11 C 4.237859 4.570358 2.805587 4.676408 5.322451 12 H 4.913199 4.971222 3.593245 5.484339 5.994527 13 C 3.780304 2.805677 4.570253 5.322365 4.676420 14 H 4.562211 3.593185 4.971354 5.994637 5.484358 15 H 4.090535 2.569931 5.488389 5.898376 4.808376 16 H 4.833408 5.488579 2.569729 4.808361 5.898539 17 S 4.637687 4.307938 4.307219 5.599497 5.599836 18 O 4.521910 4.424322 4.423048 5.346938 5.347569 19 O 6.028625 5.473969 5.473237 6.992220 6.992561 11 12 13 14 15 11 C 0.000000 12 H 1.097106 0.000000 13 C 2.606964 2.714079 0.000000 14 H 2.714072 2.363893 1.097089 0.000000 15 H 3.669878 3.774226 1.089798 1.763330 0.000000 16 H 1.089812 1.763313 3.669918 3.774219 4.710643 17 S 2.022057 2.517638 2.022393 2.517764 2.686234 18 O 2.950042 3.749001 2.950504 3.749232 3.335884 19 O 2.857792 2.900632 2.858178 2.900808 3.355691 16 17 18 19 16 H 0.000000 17 S 2.685882 0.000000 18 O 3.335280 1.446741 0.000000 19 O 3.355184 1.442570 2.490581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979905 0.7227175 0.6708997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2678698430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.462273194986E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-09 Max=7.29D-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 -0.002065690 0.000269206 -0.004200437 2 6 -0.000713462 0.000218410 0.009006495 3 6 -0.000711043 -0.000231014 0.009007080 4 6 -0.002057371 -0.000267332 -0.004204900 5 6 0.001577523 0.002364475 -0.002010935 6 6 0.001572330 -0.002362606 -0.002010081 7 1 -0.000000225 0.000011380 -0.000156028 8 1 0.000001158 -0.000011461 -0.000157397 9 1 -0.000134155 -0.000119976 -0.000031660 10 1 -0.000134827 0.000120389 -0.000030855 11 6 -0.024985741 0.019532484 0.028297678 12 1 0.001047243 -0.001450442 0.000530664 13 6 -0.025005731 -0.019581574 0.028286172 14 1 0.001048595 0.001449483 0.000531336 15 1 -0.002253226 -0.001670081 0.003096028 16 1 -0.002250214 0.001664501 0.003095472 17 16 0.043065775 0.000027269 -0.051506730 18 8 0.001248983 0.000025607 -0.018440522 19 8 0.010750081 0.000011280 0.000898623 ------------------------------------------------------------------- Cartesian Forces: Max 0.051506730 RMS 0.012463618 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786246 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.93108 # 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 1.827249 1.408395 -0.104381 2 6 0 0.724864 0.709424 -0.624326 3 6 0 0.724641 -0.708665 -0.624972 4 6 0 1.826666 -1.408471 -0.105413 5 6 0 2.906614 -0.703006 0.421234 6 6 0 2.906937 0.702092 0.421681 7 1 0 1.820534 2.496489 -0.087215 8 1 0 1.819478 -2.496576 -0.089008 9 1 0 3.752139 -1.240270 0.848790 10 1 0 3.752748 1.238690 0.849508 11 6 0 -0.609871 -1.293863 -0.849742 12 1 0 -1.002455 -1.188773 -1.870405 13 6 0 -0.609516 1.295191 -0.848324 14 1 0 -1.002286 1.191337 -1.869024 15 1 0 -0.707660 2.346637 -0.575271 16 1 0 -0.708252 -2.345634 -0.577975 17 16 0 -1.666986 -0.000034 0.238498 18 8 0 -1.383729 -0.001107 1.658236 19 8 0 -3.046348 0.000232 -0.186354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405046 0.000000 3 C 2.443092 1.418089 0.000000 4 C 2.816866 2.443096 1.405037 0.000000 5 C 2.428850 2.801462 2.419832 1.393315 0.000000 6 C 1.393317 2.419840 2.801452 2.428845 1.405098 7 H 1.088251 2.163928 3.429749 3.905008 3.416849 8 H 3.905009 3.429750 2.163921 1.088252 2.158496 9 H 3.410156 3.890472 3.408859 2.155514 1.089206 10 H 2.155517 3.408870 3.890465 3.410151 2.160913 11 C 3.714474 2.417745 1.474416 2.550270 3.785520 12 H 4.227451 2.852981 2.182767 3.341765 4.557237 13 C 2.550311 1.474404 2.417705 3.714389 4.238837 14 H 3.341757 2.182787 2.853059 4.227564 4.910531 15 H 2.743683 2.176005 3.374733 4.554603 4.832837 16 H 4.554754 3.374811 2.176019 2.743611 4.094375 17 S 3.782977 2.639838 2.639625 3.782535 4.630916 18 O 3.924779 3.187650 3.187304 3.923999 4.519942 19 O 5.073617 3.862230 3.862031 5.073191 6.025070 6 7 8 9 10 6 C 0.000000 7 H 2.158497 0.000000 8 H 3.416847 4.993066 0.000000 9 H 2.160916 4.309359 2.488563 0.000000 10 H 1.089206 2.488566 4.309357 2.478961 0.000000 11 C 4.238903 4.566737 2.815489 4.681348 5.322944 12 H 4.910436 4.972946 3.584276 5.477485 5.991867 13 C 3.785515 2.815590 4.566626 5.322856 4.681364 14 H 4.557271 3.584212 4.973079 5.991977 5.477500 15 H 4.094356 2.579228 5.484486 5.897767 4.811734 16 H 4.832964 5.484684 2.579010 4.811713 5.897933 17 S 4.631124 4.301339 4.300630 5.592634 5.592968 18 O 4.520329 4.421752 4.420494 5.344892 5.345516 19 O 6.025274 5.470619 5.469899 6.987832 6.988169 11 12 13 14 15 11 C 0.000000 12 H 1.098599 0.000000 13 C 2.589054 2.714614 0.000000 14 H 2.714616 2.380110 1.098582 0.000000 15 H 3.652141 3.776692 1.090747 1.759352 0.000000 16 H 1.090760 1.759335 3.652183 3.776695 4.692271 17 S 1.993928 2.510413 1.994250 2.510545 2.662591 18 O 2.925753 3.742624 2.926198 3.742858 3.310215 19 O 2.837461 2.902974 2.837829 2.903153 3.335616 16 17 18 19 16 H 0.000000 17 S 2.662261 0.000000 18 O 3.309639 1.447720 0.000000 19 O 3.335138 1.443308 2.483307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159745 0.7249171 0.6722350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6319468696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.517047505293E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001824873 0.000464322 -0.003856974 2 6 -0.001617905 0.000396398 0.009193646 3 6 -0.001614678 -0.000409567 0.009193272 4 6 -0.001816056 -0.000463101 -0.003861425 5 6 0.001366446 0.001931488 -0.002327094 6 6 0.001361126 -0.001929127 -0.002326002 7 1 0.000016623 0.000030512 -0.000181799 8 1 0.000018038 -0.000030607 -0.000183102 9 1 -0.000112004 -0.000107118 -0.000074637 10 1 -0.000112722 0.000107596 -0.000073876 11 6 -0.022727177 0.017627458 0.027043094 12 1 0.000765861 -0.001400589 0.000758193 13 6 -0.022748661 -0.017677850 0.027036401 14 1 0.000766836 0.001399245 0.000759333 15 1 -0.002148324 -0.001547232 0.003081382 16 1 -0.002145396 0.001541582 0.003080744 17 16 0.040024761 0.000028817 -0.048862752 18 8 0.001956822 0.000025856 -0.018482517 19 8 0.010591283 0.000011916 0.000084116 ------------------------------------------------------------------- Cartesian Forces: Max 0.048862752 RMS 0.011727537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652134 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.17533 # 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 1.826359 1.408674 -0.106271 2 6 0 0.723848 0.709646 -0.619561 3 6 0 0.723627 -0.708894 -0.620207 4 6 0 1.825781 -1.408750 -0.107305 5 6 0 2.907262 -0.702112 0.419958 6 6 0 2.907583 0.701199 0.420405 7 1 0 1.820680 2.496723 -0.088414 8 1 0 1.819633 -2.496810 -0.090215 9 1 0 3.751530 -1.240876 0.848179 10 1 0 3.752135 1.239299 0.848901 11 6 0 -0.620934 -1.285379 -0.836205 12 1 0 -0.998664 -1.197220 -1.865621 13 6 0 -0.620590 1.286681 -0.834788 14 1 0 -0.998490 1.199775 -1.864232 15 1 0 -0.720346 2.337639 -0.556532 16 1 0 -0.720921 -2.336671 -0.559240 17 16 0 -1.659603 -0.000028 0.229382 18 8 0 -1.382834 -0.001097 1.651152 19 8 0 -3.042330 0.000237 -0.186494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402724 0.000000 3 C 2.442180 1.418540 0.000000 4 C 2.817424 2.442184 1.402715 0.000000 5 C 2.429133 2.800171 2.418729 1.395330 0.000000 6 C 1.395333 2.418738 2.800160 2.429127 1.403311 7 H 1.088211 2.163053 3.429622 3.905522 3.416380 8 H 3.905523 3.429623 2.163046 1.088212 2.159666 9 H 3.411359 3.889171 3.406957 2.156302 1.089233 10 H 2.156306 3.406968 3.889164 3.411354 2.160296 11 C 3.712138 2.415678 1.478795 2.555960 3.790292 12 H 4.226908 2.855846 2.180781 3.333753 4.552501 13 C 2.556008 1.478785 2.415633 3.712049 4.239743 14 H 3.333742 2.180799 2.855924 4.227020 4.908115 15 H 2.747984 2.177161 3.372014 4.551923 4.832511 16 H 4.552079 3.372098 2.177176 2.747903 4.098088 17 S 3.774790 2.627771 2.627562 3.774355 4.624446 18 O 3.921085 3.177956 3.177614 3.920315 4.517985 19 O 5.068951 3.856800 3.856605 5.068532 6.021521 6 7 8 9 10 6 C 0.000000 7 H 2.159667 0.000000 8 H 3.416377 4.993534 0.000000 9 H 2.160299 4.309877 2.488007 0.000000 10 H 1.089233 2.488010 4.309875 2.480175 0.000000 11 C 4.239810 4.563438 2.824966 4.685891 5.323280 12 H 4.908021 4.975176 3.575444 5.470919 5.989603 13 C 3.790290 2.825079 4.563319 5.323190 4.685912 14 H 4.552532 3.575377 4.975309 5.989711 5.470931 15 H 4.098074 2.588678 5.480953 5.897174 4.815047 16 H 4.832639 5.481159 2.588444 4.815019 5.897343 17 S 4.624651 4.295012 4.294316 5.585963 5.586291 18 O 4.518366 4.419015 4.417775 5.342613 5.343229 19 O 6.021722 5.467259 5.466552 6.983369 6.983700 11 12 13 14 15 11 C 0.000000 12 H 1.100068 0.000000 13 C 2.572060 2.715754 0.000000 14 H 2.715764 2.396995 1.100052 0.000000 15 H 3.635156 3.779736 1.091738 1.755613 0.000000 16 H 1.091752 1.755597 3.635198 3.779748 4.674311 17 S 1.966325 2.501828 1.966628 2.501962 2.639044 18 O 2.901175 3.734433 2.901600 3.734667 3.283664 19 O 2.817461 2.903436 2.817809 2.903614 3.315417 16 17 18 19 16 H 0.000000 17 S 2.638739 0.000000 18 O 3.283118 1.448459 0.000000 19 O 3.314968 1.443913 2.476059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341792 0.7272077 0.6735563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0060481862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.568130894037E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001617959 0.000618682 -0.003471800 2 6 -0.002362773 0.000487182 0.009296713 3 6 -0.002358680 -0.000500978 0.009295364 4 6 -0.001608564 -0.000618148 -0.003476285 5 6 0.001147463 0.001529955 -0.002631002 6 6 0.001141994 -0.001527082 -0.002629726 7 1 0.000029794 0.000045981 -0.000208915 8 1 0.000031248 -0.000046085 -0.000210141 9 1 -0.000086274 -0.000091525 -0.000124758 10 1 -0.000087037 0.000092073 -0.000124060 11 6 -0.020157076 0.015242031 0.025326730 12 1 0.000515931 -0.001366704 0.000923574 13 6 -0.020179568 -0.015292727 0.025325135 14 1 0.000516497 0.001365011 0.000925166 15 1 -0.001992020 -0.001388493 0.003027338 16 1 -0.001989223 0.001382856 0.003026608 17 16 0.036205063 0.000029669 -0.045316793 18 8 0.002672664 0.000025763 -0.018136653 19 8 0.010178521 0.000012540 -0.000816496 ------------------------------------------------------------------- Cartesian Forces: Max 0.045316793 RMS 0.010792470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592360 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41958 # 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 1.825492 1.409055 -0.108113 2 6 0 0.722360 0.709924 -0.614309 3 6 0 0.722141 -0.709179 -0.614956 4 6 0 1.824920 -1.409131 -0.109149 5 6 0 2.907849 -0.701348 0.418394 6 6 0 2.908167 0.700437 0.418841 7 1 0 1.820915 2.497070 -0.089910 8 1 0 1.819878 -2.497158 -0.091719 9 1 0 3.751048 -1.241428 0.847148 10 1 0 3.751647 1.239855 0.847875 11 6 0 -0.631530 -1.277547 -0.822465 12 1 0 -0.996032 -1.206318 -1.859451 13 6 0 -0.631198 1.278821 -0.821048 14 1 0 -0.995856 1.208861 -1.858050 15 1 0 -0.733025 2.328965 -0.536500 16 1 0 -0.733582 -2.328034 -0.539213 17 16 0 -1.652400 -0.000022 0.220233 18 8 0 -1.381553 -0.001086 1.643622 19 8 0 -3.038157 0.000242 -0.187044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400686 0.000000 3 C 2.441555 1.419103 0.000000 4 C 2.818187 2.441561 1.400676 0.000000 5 C 2.429508 2.799023 2.417684 1.397138 0.000000 6 C 1.397142 2.417694 2.799011 2.429501 1.401785 7 H 1.088177 2.162339 3.429725 3.906251 3.416091 8 H 3.906252 3.429726 2.162331 1.088178 2.160747 9 H 3.412528 3.888004 3.405189 2.156988 1.089266 10 H 2.156992 3.405201 3.887997 3.412521 2.159796 11 C 3.710133 2.413791 1.482743 2.561304 3.794593 12 H 4.227098 2.859236 2.178998 3.326027 4.547951 13 C 2.561360 1.482735 2.413741 3.710040 4.240535 14 H 3.326013 2.179012 2.859314 4.227211 4.906119 15 H 2.752410 2.178416 3.369568 4.549624 4.832245 16 H 4.549785 3.369658 2.178430 2.752321 4.101603 17 S 3.766834 2.615333 2.615127 3.766408 4.618116 18 O 3.916914 3.167055 3.166718 3.916154 4.515587 19 O 5.064194 3.850674 3.850484 5.063784 6.017788 6 7 8 9 10 6 C 0.000000 7 H 2.160748 0.000000 8 H 3.416088 4.994229 0.000000 9 H 2.159799 4.310435 2.487518 0.000000 10 H 1.089266 2.487520 4.310433 2.481283 0.000000 11 C 4.240603 4.560577 2.833874 4.689978 5.323494 12 H 4.906027 4.978107 3.566581 5.464584 5.987807 13 C 3.794596 2.834000 4.560451 5.323402 4.690006 14 H 4.547980 3.566511 4.978239 5.987913 5.464593 15 H 4.101593 2.598137 5.477829 5.896533 4.818189 16 H 4.832374 5.478044 2.597887 4.818155 5.896705 17 S 4.618317 4.289006 4.288324 5.579548 5.579870 18 O 4.515963 4.416076 4.414855 5.340076 5.340683 19 O 6.017984 5.463897 5.463204 6.978868 6.979193 11 12 13 14 15 11 C 0.000000 12 H 1.101488 0.000000 13 C 2.556368 2.717959 0.000000 14 H 2.717976 2.415180 1.101473 0.000000 15 H 3.619255 3.783860 1.092767 1.752200 0.000000 16 H 1.092780 1.752186 3.619298 3.783880 4.657000 17 S 1.939450 2.492198 1.939731 2.492330 2.615736 18 O 2.876365 3.724612 2.876768 3.724841 3.256173 19 O 2.797920 2.902241 2.798245 2.902415 3.295254 16 17 18 19 16 H 0.000000 17 S 2.615459 0.000000 18 O 3.255660 1.448929 0.000000 19 O 3.294838 1.444367 2.468943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525135 0.7295950 0.6748525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3882299207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= -0.000214 -0.000001 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.614761535339E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001445551 0.000728260 -0.003052881 2 6 -0.002935431 0.000516463 0.009302720 3 6 -0.002930495 -0.000530906 0.009300373 4 6 -0.001435504 -0.000728405 -0.003057418 5 6 0.000934509 0.001171816 -0.002914097 6 6 0.000928832 -0.001168442 -0.002912714 7 1 0.000039389 0.000057361 -0.000235569 8 1 0.000040889 -0.000057485 -0.000236719 9 1 -0.000056963 -0.000074014 -0.000181513 10 1 -0.000057762 0.000074650 -0.000180885 11 6 -0.017339249 0.012447497 0.023189955 12 1 0.000310069 -0.001352362 0.001025718 13 6 -0.017362074 -0.012497318 0.023193444 14 1 0.000310224 0.001350387 0.001027734 15 1 -0.001786935 -0.001198884 0.002933392 16 1 -0.001784320 0.001193357 0.002932581 17 16 0.031691473 0.000029562 -0.040964724 18 8 0.003369561 0.000025321 -0.017385764 19 8 0.009509337 0.000013143 -0.001783632 ------------------------------------------------------------------- Cartesian Forces: Max 0.040964724 RMS 0.009685704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615887 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.66381 # 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 1.824620 1.409538 -0.109904 2 6 0 0.720380 0.710241 -0.608449 3 6 0 0.720165 -0.709506 -0.609098 4 6 0 1.824054 -1.409614 -0.110943 5 6 0 2.908380 -0.700702 0.416467 6 6 0 2.908693 0.699794 0.416916 7 1 0 1.821240 2.497530 -0.091780 8 1 0 1.820214 -2.497619 -0.093597 9 1 0 3.750742 -1.241910 0.845539 10 1 0 3.751335 1.240343 0.846271 11 6 0 -0.641574 -1.270631 -0.808521 12 1 0 -0.994423 -1.216500 -1.851971 13 6 0 -0.641257 1.271874 -0.807100 14 1 0 -0.994247 1.219028 -1.850553 15 1 0 -0.745531 2.320776 -0.514885 16 1 0 -0.746069 -2.319886 -0.517605 17 16 0 -1.645462 -0.000015 0.211086 18 8 0 -1.379795 -0.001074 1.635630 19 8 0 -3.033854 0.000249 -0.188133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398896 0.000000 3 C 2.441181 1.419747 0.000000 4 C 2.819152 2.441187 1.398886 0.000000 5 C 2.429962 2.797956 2.416639 1.398742 0.000000 6 C 1.398746 2.416650 2.797943 2.429955 1.400496 7 H 1.088148 2.161768 3.430024 3.907192 3.415974 8 H 3.907193 3.430025 2.161758 1.088150 2.161754 9 H 3.413648 3.886910 3.403501 2.157570 1.089304 10 H 2.157575 3.403513 3.886901 3.413640 2.159389 11 C 3.708569 2.412219 1.486258 2.566175 3.798366 12 H 4.228223 2.863429 2.177518 3.318476 4.543536 13 C 2.566239 1.486253 2.412165 3.708473 4.241237 14 H 3.318459 2.177530 2.863505 4.228336 4.904614 15 H 2.756817 2.179787 3.367455 4.547719 4.831957 16 H 4.547886 3.367551 2.179802 2.756719 4.104783 17 S 3.759168 2.602558 2.602358 3.758752 4.612008 18 O 3.912159 3.154773 3.154443 3.911413 4.512680 19 O 5.059346 3.843830 3.843647 5.058947 6.013901 6 7 8 9 10 6 C 0.000000 7 H 2.161754 0.000000 8 H 3.415971 4.995149 0.000000 9 H 2.159393 4.311027 2.487110 0.000000 10 H 1.089304 2.487112 4.311025 2.482253 0.000000 11 C 4.241305 4.558312 2.842009 4.693525 5.323624 12 H 4.904522 4.981992 3.557432 5.458369 5.986551 13 C 3.798373 2.842148 4.558180 5.323530 4.693559 14 H 4.543563 3.557361 4.982123 5.986656 5.458376 15 H 4.104777 2.607407 5.475168 5.895757 4.820984 16 H 4.832089 5.475390 2.607141 4.820944 5.895933 17 S 4.612204 4.283396 4.282729 5.573495 5.573810 18 O 4.513049 4.412889 4.411691 5.337258 5.337855 19 O 6.014093 5.460553 5.459877 6.974394 6.974712 11 12 13 14 15 11 C 0.000000 12 H 1.102823 0.000000 13 C 2.542505 2.721853 0.000000 14 H 2.721876 2.435528 1.102810 0.000000 15 H 3.604891 3.789732 1.093828 1.749206 0.000000 16 H 1.093841 1.749192 3.604932 3.789757 4.640663 17 S 1.913597 2.481912 1.913853 2.482036 2.592872 18 O 2.851424 3.713371 2.851800 3.713592 3.227692 19 O 2.779032 2.899674 2.779329 2.899838 3.275368 16 17 18 19 16 H 0.000000 17 S 2.592624 0.000000 18 O 3.227215 1.449105 0.000000 19 O 3.274986 1.444648 2.462118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708325 0.7320834 0.6761060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7753350367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= -0.000226 -0.000001 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.656324304126E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001303246 0.000790584 -0.002605852 2 6 -0.003326883 0.000505278 0.009192783 3 6 -0.003321174 -0.000520362 0.009189485 4 6 -0.001292509 -0.000791455 -0.002610511 5 6 0.000743031 0.000864406 -0.003166779 6 6 0.000737153 -0.000860512 -0.003165337 7 1 0.000045674 0.000064324 -0.000259315 8 1 0.000047232 -0.000064448 -0.000260387 9 1 -0.000023825 -0.000055493 -0.000244008 10 1 -0.000024673 0.000056215 -0.000243473 11 6 -0.014350483 0.009348610 0.020692112 12 1 0.000157290 -0.001357039 0.001066924 13 6 -0.014372838 -0.009396175 0.020700273 14 1 0.000157077 0.001354865 0.001069286 15 1 -0.001537015 -0.000985666 0.002797999 16 1 -0.001534634 0.000980361 0.002797098 17 16 0.026601540 0.000028353 -0.035940102 18 8 0.004012438 0.000024483 -0.016218892 19 8 0.008585845 0.000013674 -0.002791303 ------------------------------------------------------------------- Cartesian Forces: Max 0.035940102 RMS 0.008445781 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738255 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 3.90800 # 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 1.823713 1.410123 -0.111631 2 6 0 0.717879 0.710589 -0.601830 3 6 0 0.717669 -0.709865 -0.602482 4 6 0 1.823155 -1.410200 -0.112674 5 6 0 2.908864 -0.700163 0.414079 6 6 0 2.909174 0.699258 0.414528 7 1 0 1.821656 2.498102 -0.094115 8 1 0 1.820644 -2.498192 -0.095942 9 1 0 3.750695 -1.242304 0.843123 10 1 0 3.751281 1.240743 0.843858 11 6 0 -0.650928 -1.264989 -0.794391 12 1 0 -0.993637 -1.228338 -1.843242 13 6 0 -0.650626 1.266198 -0.792962 14 1 0 -0.993465 1.230847 -1.841804 15 1 0 -0.757589 2.313301 -0.491349 16 1 0 -0.758108 -2.312455 -0.494077 17 16 0 -1.638925 -0.000008 0.201999 18 8 0 -1.377443 -0.001061 1.627177 19 8 0 -3.029472 0.000256 -0.189943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397322 0.000000 3 C 2.441028 1.420454 0.000000 4 C 2.820322 2.441035 1.397312 0.000000 5 C 2.430479 2.796910 2.415539 1.400138 0.000000 6 C 1.400142 2.415550 2.796897 2.430471 1.399421 7 H 1.088123 2.161319 3.430492 3.908346 3.416019 8 H 3.908348 3.430494 2.161308 1.088124 2.162696 9 H 3.414701 3.885827 3.401840 2.158042 1.089346 10 H 2.158047 3.401853 3.885817 3.414692 2.159049 11 C 3.707590 2.411145 1.489311 2.570391 3.801519 12 H 4.230533 2.868768 2.176434 3.310930 4.539161 13 C 2.570463 1.489309 2.411087 3.707491 4.241874 14 H 3.310910 2.176442 2.868843 4.230646 4.903670 15 H 2.760985 2.181261 3.365749 4.546217 4.831526 16 H 4.546389 3.365850 2.181276 2.760879 4.107422 17 S 3.751892 2.589521 2.589329 3.751488 4.606255 18 O 3.906698 3.140907 3.140585 3.905967 4.509189 19 O 5.054429 3.836256 3.836081 5.054042 6.009930 6 7 8 9 10 6 C 0.000000 7 H 2.162697 0.000000 8 H 3.416016 4.996295 0.000000 9 H 2.159054 4.311641 2.486804 0.000000 10 H 1.089346 2.486805 4.311638 2.483047 0.000000 11 C 4.241942 4.556853 2.849086 4.696408 5.323720 12 H 4.903578 4.987151 3.547642 5.452104 5.985910 13 C 3.801530 2.849237 4.556715 5.323625 4.696448 14 H 4.539186 3.547570 4.987282 5.986013 5.452109 15 H 4.107420 2.616190 5.473034 5.894724 4.823180 16 H 4.831659 5.473264 2.615907 4.823135 5.894903 17 S 4.606446 4.278301 4.277653 5.567975 5.568283 18 O 4.509551 4.409410 4.408238 5.334157 5.334743 19 O 6.010116 5.457275 5.456620 6.970068 6.970377 11 12 13 14 15 11 C 0.000000 12 H 1.104030 0.000000 13 C 2.531187 2.728269 0.000000 14 H 2.728297 2.459185 1.104018 0.000000 15 H 3.592683 3.798228 1.094914 1.746732 0.000000 16 H 1.094926 1.746720 3.592721 3.798257 4.625757 17 S 1.889208 2.471478 1.889433 2.471589 2.570774 18 O 2.826540 3.700989 2.826885 3.701197 3.198225 19 O 2.761100 2.896112 2.761366 2.896260 3.256144 16 17 18 19 16 H 0.000000 17 S 2.570559 0.000000 18 O 3.197786 1.448967 0.000000 19 O 3.255799 1.444727 2.455835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2888959 0.7346709 0.6772875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1619335375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= -0.000226 -0.000001 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.692420550742E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001182147 0.000804188 -0.002136420 2 6 -0.003529213 0.000469317 0.008943112 3 6 -0.003522901 -0.000484946 0.008938956 4 6 -0.001170726 -0.000805764 -0.002141256 5 6 0.000591561 0.000611475 -0.003377565 6 6 0.000585455 -0.000607092 -0.003376119 7 1 0.000048938 0.000066553 -0.000276807 8 1 0.000050563 -0.000066687 -0.000277810 9 1 0.000013363 -0.000036974 -0.000310626 10 1 0.000012478 0.000037793 -0.000310184 11 6 -0.011298468 0.006107230 0.017927545 12 1 0.000062570 -0.001374965 0.001052946 13 6 -0.011319334 -0.006151004 0.017939489 14 1 0.000062068 0.001372715 0.001055560 15 1 -0.001249625 -0.000759826 0.002619138 16 1 -0.001247536 0.000754864 0.002618172 17 16 0.021117644 0.000025803 -0.030443071 18 8 0.004552571 0.000023231 -0.014643386 19 8 0.007422738 0.000014089 -0.003801675 ------------------------------------------------------------------- Cartesian Forces: Max 0.030443071 RMS 0.007131089 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978834 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 = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 4.15213 # 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 1.822742 1.410805 -0.113260 2 6 0 0.714829 0.710962 -0.594294 3 6 0 0.714624 -0.710251 -0.594950 4 6 0 1.822195 -1.410884 -0.114307 5 6 0 2.909333 -0.699720 0.411097 6 6 0 2.909637 0.698818 0.411548 7 1 0 1.822168 2.498782 -0.097003 8 1 0 1.821173 -2.498873 -0.098839 9 1 0 3.751044 -1.242585 0.839571 10 1 0 3.751621 1.241033 0.840311 11 6 0 -0.659374 -1.261089 -0.780140 12 1 0 -0.993379 -1.242537 -1.833338 13 6 0 -0.659089 1.262262 -0.778700 14 1 0 -0.993213 1.245024 -1.831872 15 1 0 -0.768754 2.306853 -0.465579 16 1 0 -0.769253 -2.306057 -0.468317 17 16 0 -1.633004 0.000000 0.193078 18 8 0 -1.374366 -0.001047 1.618327 19 8 0 -3.025114 0.000265 -0.192724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395939 0.000000 3 C 2.441072 1.421213 0.000000 4 C 2.821689 2.441081 1.395929 0.000000 5 C 2.431038 2.795833 2.414330 1.401311 0.000000 6 C 1.401317 2.414342 2.795818 2.431028 1.398538 7 H 1.088098 2.160971 3.431107 3.909704 3.416212 8 H 3.909705 3.431110 2.160959 1.088100 2.163581 9 H 3.415657 3.884703 3.400159 2.158395 1.089390 10 H 2.158400 3.400172 3.884693 3.415647 2.158749 11 C 3.707377 2.410800 1.491840 2.573704 3.803926 12 H 4.234316 2.875649 2.175823 3.303159 4.534677 13 C 2.573784 1.491841 2.410739 3.707277 4.242479 14 H 3.303138 2.175829 2.875724 4.234430 4.903346 15 H 2.764577 2.182764 3.364531 4.545105 4.830773 16 H 4.545280 3.364635 2.182778 2.764464 4.109219 17 S 3.745183 2.576382 2.576199 3.744793 4.601083 18 O 3.900412 3.125281 3.124971 3.899700 4.505067 19 O 5.049519 3.827992 3.827827 5.049147 6.006017 6 7 8 9 10 6 C 0.000000 7 H 2.163581 0.000000 8 H 3.416208 4.997656 0.000000 9 H 2.158753 4.312257 2.486620 0.000000 10 H 1.089391 2.486620 4.312254 2.483619 0.000000 11 C 4.242546 4.556463 2.854714 4.698467 5.323847 12 H 4.903254 4.993959 3.536746 5.445548 5.985945 13 C 3.803941 2.854878 4.556320 5.323753 4.698512 14 H 4.534701 3.536672 4.994091 5.986050 5.445551 15 H 4.109220 2.624035 5.471492 5.893259 4.824428 16 H 4.830908 5.471728 2.623738 4.824379 5.893442 17 S 4.601268 4.273905 4.273280 5.563268 5.563565 18 O 4.505420 4.405601 4.404460 5.330826 5.331398 19 O 6.006196 5.454162 5.453531 6.966106 6.966405 11 12 13 14 15 11 C 0.000000 12 H 1.105047 0.000000 13 C 2.523352 2.738253 0.000000 14 H 2.738283 2.487561 1.105038 0.000000 15 H 3.583451 3.810432 1.096011 1.744884 0.000000 16 H 1.096022 1.744875 3.583486 3.810461 4.612911 17 S 1.866937 2.461581 1.867128 2.461674 2.549966 18 O 2.802064 3.687877 2.802376 3.688068 3.167938 19 O 2.744594 2.892078 2.744827 2.892205 3.238203 16 17 18 19 16 H 0.000000 17 S 2.549786 0.000000 18 O 3.167541 1.448527 0.000000 19 O 3.237897 1.444580 2.450485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063107 0.7373368 0.6783493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5386467052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= -0.000207 -0.000001 0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.722971736291E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.58D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001068749 0.000768844 -0.001653743 2 6 -0.003536455 0.000418624 0.008528948 3 6 -0.003529819 -0.000434591 0.008524136 4 6 -0.001056740 -0.000771073 -0.001658822 5 6 0.000502206 0.000413653 -0.003533057 6 6 0.000495898 -0.000408831 -0.003531628 7 1 0.000049343 0.000063848 -0.000283547 8 1 0.000051042 -0.000063993 -0.000284498 9 1 0.000054406 -0.000019699 -0.000378282 10 1 0.000053490 0.000020616 -0.000377930 11 6 -0.008341361 0.002968818 0.015046960 12 1 0.000025127 -0.001393457 0.000993909 13 6 -0.008359634 -0.003007281 0.015061280 14 1 0.000024454 0.001391279 0.000996641 15 1 -0.000939215 -0.000538154 0.002396361 16 1 -0.000937475 0.000533663 0.002395364 17 16 0.015528876 0.000021881 -0.024775282 18 8 0.004921429 0.000021550 -0.012709523 19 8 0.006063180 0.000014304 -0.004757286 ------------------------------------------------------------------- Cartesian Forces: Max 0.024775282 RMS 0.005828363 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 = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002350208 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 = 0.24401 NET REACTION COORDINATE UP TO THIS POINT = 4.39614 # 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 1.821696 1.411569 -0.114720 2 6 0 0.711241 0.711351 -0.585736 3 6 0 0.711043 -0.710658 -0.586397 4 6 0 1.821161 -1.411650 -0.115772 5 6 0 2.909851 -0.699362 0.407375 6 6 0 2.910148 0.698465 0.407828 7 1 0 1.822775 2.499548 -0.100469 8 1 0 1.821802 -2.499642 -0.102317 9 1 0 3.751995 -1.242728 0.834474 10 1 0 3.752560 1.241188 0.835217 11 6 0 -0.666615 -1.259447 -0.765926 12 1 0 -0.993230 -1.259786 -1.822394 13 6 0 -0.666348 1.260584 -0.764471 14 1 0 -0.993073 1.262249 -1.820896 15 1 0 -0.778365 2.301811 -0.437483 16 1 0 -0.778845 -2.301066 -0.440234 17 16 0 -1.628003 0.000008 0.184507 18 8 0 -1.370465 -0.001031 1.609269 19 8 0 -3.020971 0.000276 -0.196773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394730 0.000000 3 C 2.441286 1.422009 0.000000 4 C 2.823219 2.441296 1.394719 0.000000 5 C 2.431602 2.794685 2.412979 1.402242 0.000000 6 C 1.402248 2.412991 2.794669 2.431591 1.397827 7 H 1.088073 2.160703 3.431836 3.911229 3.416528 8 H 3.911230 3.431839 2.160690 1.088075 2.164404 9 H 3.416477 3.883504 3.398435 2.158615 1.089434 10 H 2.158621 3.398449 3.883493 3.416465 2.158458 11 C 3.708111 2.411431 1.493767 2.575829 3.805448 12 H 4.239823 2.884429 2.175725 3.294908 4.529899 13 C 2.575915 1.493771 2.411370 3.708011 4.243089 14 H 3.294884 2.175729 2.884503 4.239941 4.903664 15 H 2.767133 2.184140 3.363849 4.544318 4.829467 16 H 4.544495 3.363954 2.184154 2.767015 4.109790 17 S 3.739314 2.563464 2.563294 3.738941 4.596836 18 O 3.893259 3.107899 3.107603 3.892569 4.500368 19 O 5.044790 3.819205 3.819052 5.044437 6.002427 6 7 8 9 10 6 C 0.000000 7 H 2.164404 0.000000 8 H 3.416524 4.999190 0.000000 9 H 2.158464 4.312846 2.486575 0.000000 10 H 1.089435 2.486574 4.312842 2.483917 0.000000 11 C 4.243153 4.557405 2.858440 4.699539 5.324091 12 H 4.903570 5.002750 3.524246 5.438419 5.986677 13 C 3.805467 2.858612 4.557261 5.323997 4.699588 14 H 4.529922 3.524171 5.002885 5.986783 5.438421 15 H 4.109792 2.630325 5.470571 5.891162 4.824310 16 H 4.829603 5.470810 2.630016 4.824259 5.891348 17 S 4.597013 4.270455 4.269856 5.559787 5.560073 18 O 4.500711 4.401463 4.400358 5.327449 5.328006 19 O 6.002598 5.451377 5.450776 6.962873 6.963159 11 12 13 14 15 11 C 0.000000 12 H 1.105804 0.000000 13 C 2.520031 2.752875 0.000000 14 H 2.752905 2.522036 1.105797 0.000000 15 H 3.578117 3.827417 1.097097 1.743738 0.000000 16 H 1.097106 1.743730 3.578147 3.827445 4.602878 17 S 1.847652 2.453094 1.847807 2.453168 2.531216 18 O 2.778591 3.674655 2.778865 3.674825 3.137333 19 O 2.730170 2.888276 2.730367 2.888377 3.222465 16 17 18 19 16 H 0.000000 17 S 2.531069 0.000000 18 O 3.136979 1.447852 0.000000 19 O 3.222201 1.444207 2.446623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3224962 0.7400194 0.6792188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8905962880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= -0.000161 -0.000001 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.748322880544E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946087 0.000687697 -0.001175494 2 6 -0.003351544 0.000358661 0.007936682 3 6 -0.003344956 -0.000374613 0.007931571 4 6 -0.000933737 -0.000690474 -0.001180864 5 6 0.000498110 0.000268359 -0.003619964 6 6 0.000491686 -0.000263181 -0.003618513 7 1 0.000046877 0.000056367 -0.000274265 8 1 0.000048639 -0.000056519 -0.000275183 9 1 0.000097861 -0.000005128 -0.000441634 10 1 0.000096925 0.000006132 -0.000441355 11 6 -0.005693259 0.000265031 0.012269138 12 1 0.000035311 -0.001392319 0.000905172 13 6 -0.005707992 -0.000297059 0.012284044 14 1 0.000034612 0.001390363 0.000907859 15 1 -0.000631761 -0.000343612 0.002135048 16 1 -0.000630414 0.000339691 0.002134073 17 16 0.010256827 0.000016918 -0.019353817 18 8 0.005030792 0.000019481 -0.010547034 19 8 0.004602111 0.000014205 -0.005575464 ------------------------------------------------------------------- Cartesian Forces: Max 0.019353817 RMS 0.004649682 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 = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842581 at pt 36 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 = 0.24386 NET REACTION COORDINATE UP TO THIS POINT = 4.64000 # 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 1.820601 1.412371 -0.115904 2 6 0 0.707229 0.711742 -0.576216 3 6 0 0.707038 -0.711068 -0.576884 4 6 0 1.820082 -1.412456 -0.116964 5 6 0 2.910538 -0.699079 0.402803 6 6 0 2.910827 0.698189 0.403258 7 1 0 1.823457 2.500353 -0.104378 8 1 0 1.822511 -2.500449 -0.106240 9 1 0 3.753808 -1.242719 0.827430 10 1 0 3.754359 1.241195 0.828178 11 6 0 -0.672362 -1.260390 -0.752002 12 1 0 -0.992690 -1.280382 -1.810666 13 6 0 -0.672111 1.261491 -0.750528 14 1 0 -0.992543 1.282819 -1.809129 15 1 0 -0.785684 2.298461 -0.407465 16 1 0 -0.786147 -2.297771 -0.410230 17 16 0 -1.624264 0.000015 0.176535 18 8 0 -1.365795 -0.001013 1.600355 19 8 0 -3.017319 0.000290 -0.202350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393688 0.000000 3 C 2.441622 1.422810 0.000000 4 C 2.824827 2.441633 1.393678 0.000000 5 C 2.432127 2.793468 2.411502 1.402911 0.000000 6 C 1.402917 2.411514 2.793451 2.432114 1.397269 7 H 1.088047 2.160492 3.432619 3.912830 3.416920 8 H 3.912832 3.432623 2.160479 1.088048 2.165147 9 H 3.417115 3.882240 3.396698 2.158701 1.089476 10 H 2.158706 3.396711 3.882228 3.417102 2.158157 11 C 3.709870 2.413188 1.495047 2.576562 3.806023 12 H 4.247086 2.895194 2.176100 3.285993 4.524659 13 C 2.576650 1.495054 2.413129 3.709773 4.243746 14 H 3.285966 2.176104 2.895270 4.247210 4.904549 15 H 2.768191 2.185164 3.363657 4.543711 4.827405 16 H 4.543888 3.363761 2.185178 2.768071 4.108810 17 S 3.734617 2.551284 2.551127 3.734264 4.593948 18 O 3.885398 3.089160 3.088880 3.884734 4.495380 19 O 5.040527 3.810275 3.810136 5.040197 5.999567 6 7 8 9 10 6 C 0.000000 7 H 2.165147 0.000000 8 H 3.416915 5.000802 0.000000 9 H 2.158163 4.313364 2.486671 0.000000 10 H 1.089476 2.486669 4.313360 2.483914 0.000000 11 C 4.243807 4.559793 2.859920 4.699564 5.324543 12 H 4.904452 5.013587 3.509841 5.430489 5.988015 13 C 3.806044 2.860096 4.559653 5.324451 4.699613 14 H 4.524682 3.509761 5.013729 5.988125 5.430488 15 H 4.108811 2.634433 5.470188 5.888286 4.822511 16 H 4.827542 5.470427 2.634119 4.822461 5.888474 17 S 4.594116 4.268183 4.267615 5.558031 5.558305 18 O 4.495711 4.397076 4.396013 5.324432 5.324971 19 O 5.999728 5.449130 5.448567 6.960867 6.961139 11 12 13 14 15 11 C 0.000000 12 H 1.106245 0.000000 13 C 2.521881 2.772685 0.000000 14 H 2.772715 2.563202 1.106240 0.000000 15 H 3.577285 3.849668 1.098134 1.743268 0.000000 16 H 1.098141 1.743261 3.577311 3.849695 4.596233 17 S 1.832189 2.446890 1.832311 2.446941 2.515379 18 O 2.756893 3.662110 2.757130 3.662257 3.107322 19 O 2.718502 2.885468 2.718663 2.885540 3.209962 16 17 18 19 16 H 0.000000 17 S 2.515264 0.000000 18 O 3.107015 1.447090 0.000000 19 O 3.209739 1.443660 2.444847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368086 0.7425987 0.6798073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1991442730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= -0.000083 -0.000001 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.769235702836E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000798183 0.000571023 -0.000730377 2 6 -0.003000807 0.000293141 0.007185459 3 6 -0.002994688 -0.000308603 0.007180540 4 6 -0.000785896 -0.000574157 -0.000736064 5 6 0.000593274 0.000169119 -0.003631675 6 6 0.000586885 -0.000163711 -0.003630089 7 1 0.000041619 0.000045244 -0.000245052 8 1 0.000043409 -0.000045400 -0.000245962 9 1 0.000140279 0.000005394 -0.000493309 10 1 0.000139345 -0.000004333 -0.000493067 11 6 -0.003574335 -0.001671068 0.009841123 12 1 0.000072680 -0.001348917 0.000805569 13 6 -0.003585106 0.001645713 0.009854839 14 1 0.000072089 0.001347292 0.000808056 15 1 -0.000363819 -0.000198972 0.001851391 16 1 -0.000362875 0.000195656 0.001850501 17 16 0.005785296 0.000011730 -0.014631792 18 8 0.004795695 0.000017151 -0.008379225 19 8 0.003195139 0.000013697 -0.006160867 ------------------------------------------------------------------- Cartesian Forces: Max 0.014631792 RMS 0.003695123 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003449427 at pt 36 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 = 0.24376 NET REACTION COORDINATE UP TO THIS POINT = 4.88376 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.819536 1.413145 -0.116700 2 6 0 0.703029 0.712107 -0.566010 3 6 0 0.702848 -0.711456 -0.566685 4 6 0 1.819035 -1.413235 -0.117769 5 6 0 2.911580 -0.698859 0.397353 6 6 0 2.911859 0.697978 0.397810 7 1 0 1.824165 2.501122 -0.108361 8 1 0 1.823251 -2.501222 -0.110238 9 1 0 3.756727 -1.242576 0.818225 10 1 0 3.757262 1.241071 0.818976 11 6 0 -0.676531 -1.263731 -0.738585 12 1 0 -0.991360 -1.303831 -1.798460 13 6 0 -0.676293 1.264798 -0.737093 14 1 0 -0.991222 1.306243 -1.796883 15 1 0 -0.790309 2.296743 -0.376440 16 1 0 -0.790758 -2.296109 -0.379221 17 16 0 -1.622000 0.000020 0.169373 18 8 0 -1.360678 -0.000995 1.591994 19 8 0 -3.014416 0.000305 -0.209536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392810 0.000000 3 C 2.442009 1.423563 0.000000 4 C 2.826381 2.442022 1.392801 0.000000 5 C 2.432565 2.792237 2.409984 1.403331 0.000000 6 C 1.403337 2.409996 2.792219 2.432551 1.396837 7 H 1.088019 2.160316 3.433376 3.914372 3.417323 8 H 3.914374 3.433381 2.160303 1.088021 2.165784 9 H 3.417551 3.880975 3.395032 2.158671 1.089512 10 H 2.158676 3.395045 3.880962 3.417537 2.157840 11 C 3.712514 2.415969 1.495741 2.575968 3.805781 12 H 4.255750 2.907558 2.176813 3.276433 4.518907 13 C 2.576054 1.495750 2.415916 3.712423 4.244496 14 H 3.276401 2.176817 2.907640 4.255882 4.905810 15 H 2.767580 2.185650 3.363774 4.543074 4.824559 16 H 4.543250 3.363875 2.185664 2.767461 4.106285 17 S 3.731345 2.540398 2.540255 3.731014 4.592794 18 O 3.877266 3.069916 3.069656 3.876633 4.490697 19 O 5.037045 3.801728 3.801606 5.036741 5.997880 6 7 8 9 10 6 C 0.000000 7 H 2.165784 0.000000 8 H 3.417317 5.002344 0.000000 9 H 2.157846 4.313773 2.486879 0.000000 10 H 1.089512 2.486875 4.313768 2.483647 0.000000 11 C 4.244554 4.563418 2.859215 4.698711 5.325275 12 H 4.905707 5.026060 3.493690 5.421727 5.989733 13 C 3.805802 2.859387 4.563285 5.325186 4.698758 14 H 4.518928 3.493601 5.026213 5.989849 5.421722 15 H 4.106283 2.636116 5.470103 5.884687 4.819114 16 H 4.824698 5.470339 2.635805 4.819070 5.884879 17 S 4.592953 4.267166 4.266632 5.558396 5.558656 18 O 4.491015 4.392610 4.391597 5.322413 5.322931 19 O 5.998029 5.447585 5.447064 6.960562 6.960816 11 12 13 14 15 11 C 0.000000 12 H 1.106372 0.000000 13 C 2.528530 2.797074 0.000000 14 H 2.797105 2.610074 1.106369 0.000000 15 H 3.580653 3.876428 1.099082 1.743306 0.000000 16 H 1.099087 1.743300 3.580675 3.876453 4.592853 17 S 1.820816 2.443379 1.820908 2.443412 2.502911 18 O 2.737546 3.650884 2.737747 3.651008 3.078905 19 O 2.709869 2.884130 2.709996 2.884174 3.201272 16 17 18 19 16 H 0.000000 17 S 2.502823 0.000000 18 O 3.078643 1.446423 0.000000 19 O 3.201087 1.443050 2.445478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489217 0.7449181 0.6800423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4501116992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000015 -0.000001 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.786654019263E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618406 0.000437142 -0.000350475 2 6 -0.002541699 0.000227693 0.006339800 3 6 -0.002536387 -0.000242173 0.006335518 4 6 -0.000606661 -0.000440378 -0.000356430 5 6 0.000777682 0.000105822 -0.003576178 6 6 0.000771539 -0.000100350 -0.003574326 7 1 0.000034387 0.000032832 -0.000197033 8 1 0.000036145 -0.000032989 -0.000197954 9 1 0.000176954 0.000011359 -0.000526782 10 1 0.000176048 -0.000010282 -0.000526526 11 6 -0.002093141 -0.002691815 0.007921536 12 1 0.000112076 -0.001251154 0.000710909 13 6 -0.002100248 0.002672308 0.007932849 14 1 0.000111672 0.001249879 0.000713085 15 1 -0.000167201 -0.000113302 0.001570351 16 1 -0.000166616 0.000110549 0.001569610 17 16 0.002440777 0.000007343 -0.010892767 18 8 0.004184030 0.000014758 -0.006445727 19 8 0.002009048 0.000012758 -0.006449461 ------------------------------------------------------------------- Cartesian Forces: Max 0.010892767 RMS 0.002989866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004196611 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24382 NET REACTION COORDINATE UP TO THIS POINT = 5.12759 # 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 1.818621 1.413826 -0.117041 2 6 0 0.698923 0.712427 -0.555465 3 6 0 0.698750 -0.711800 -0.556146 4 6 0 1.818140 -1.413922 -0.118121 5 6 0 2.913197 -0.698686 0.391048 6 6 0 2.913467 0.697814 0.391509 7 1 0 1.824844 2.501788 -0.111908 8 1 0 1.823966 -2.501891 -0.113806 9 1 0 3.760915 -1.242349 0.806867 10 1 0 3.761431 1.240866 0.807625 11 6 0 -0.679340 -1.268753 -0.725689 12 1 0 -0.989126 -1.328976 -1.785980 13 6 0 -0.679113 1.269789 -0.724178 14 1 0 -0.988996 1.331367 -1.784361 15 1 0 -0.792499 2.296177 -0.345365 16 1 0 -0.792940 -2.295596 -0.348162 17 16 0 -1.621178 0.000024 0.163074 18 8 0 -1.355678 -0.000977 1.584454 19 8 0 -3.012362 0.000321 -0.218221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392085 0.000000 3 C 2.442378 1.424227 0.000000 4 C 2.827748 2.442391 1.392076 0.000000 5 C 2.432892 2.791082 2.408553 1.403555 0.000000 6 C 1.403561 2.408563 2.791063 2.432878 1.396501 7 H 1.087992 2.160152 3.434033 3.915721 3.417677 8 H 3.915722 3.434039 2.160140 1.087994 2.166299 9 H 3.417804 3.879806 3.393545 2.158568 1.089541 10 H 2.158573 3.393556 3.879793 3.417790 2.157522 11 C 3.715709 2.419433 1.496019 2.574416 3.805050 12 H 4.265180 2.920787 2.177687 3.266452 4.512742 13 C 2.574497 1.496028 2.419387 3.715626 4.245388 14 H 3.266414 2.177692 2.920878 4.265322 4.907202 15 H 2.765614 2.185577 3.363952 4.542236 4.821171 16 H 4.542408 3.364049 2.185590 2.765502 4.102683 17 S 3.729546 2.531143 2.531015 3.729238 4.593553 18 O 3.869487 3.051161 3.050920 3.868888 4.487128 19 O 5.034543 3.794003 3.793898 5.034267 5.997672 6 7 8 9 10 6 C 0.000000 7 H 2.166299 0.000000 8 H 3.417670 5.003680 0.000000 9 H 2.157528 4.314057 2.487138 0.000000 10 H 1.089542 2.487134 4.314051 2.483215 0.000000 11 C 4.245442 4.567784 2.856847 4.697371 5.326320 12 H 4.907093 5.039414 3.476404 5.412324 5.991549 13 C 3.805068 2.857008 4.567661 5.326236 4.697413 14 H 4.512761 3.476302 5.039581 5.991672 5.412313 15 H 4.102673 2.635766 5.470006 5.880679 4.814701 16 H 4.821314 5.470238 2.635465 4.814667 5.880876 17 S 4.593702 4.267260 4.266762 5.561015 5.561260 18 O 4.487430 4.388303 4.387345 5.322140 5.322635 19 O 5.997809 5.446761 5.446287 6.962206 6.962441 11 12 13 14 15 11 C 0.000000 12 H 1.106260 0.000000 13 C 2.538542 2.824377 0.000000 14 H 2.824411 2.660343 1.106258 0.000000 15 H 3.586945 3.905863 1.099922 1.743611 0.000000 16 H 1.099926 1.743606 3.586964 3.905888 4.591773 17 S 1.812940 2.442240 1.813010 2.442260 2.493499 18 O 2.720560 3.641121 2.720729 3.641224 3.052587 19 O 2.703898 2.884160 2.703996 2.884179 3.196078 16 17 18 19 16 H 0.000000 17 S 2.493433 0.000000 18 O 3.052368 1.445964 0.000000 19 O 3.195928 1.442491 2.448313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591116 0.7468449 0.6798956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6415551961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000113 -0.000001 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.801374423433E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000413958 0.000305898 -0.000055821 2 6 -0.002044622 0.000169840 0.005486514 3 6 -0.002040269 -0.000182976 0.005483121 4 6 -0.000403194 -0.000308999 -0.000061926 5 6 0.001015000 0.000067282 -0.003474480 6 6 0.001009289 -0.000061913 -0.003472230 7 1 0.000027047 0.000021618 -0.000137783 8 1 0.000028704 -0.000021771 -0.000138717 9 1 0.000204401 0.000013480 -0.000540251 10 1 0.000203545 -0.000012434 -0.000539937 11 6 -0.001178267 -0.002935515 0.006495015 12 1 0.000136877 -0.001106898 0.000627956 13 6 -0.001182539 0.002920449 0.006503502 14 1 0.000136666 0.001105903 0.000629768 15 1 -0.000048952 -0.000076230 0.001312891 16 1 -0.000048637 0.000073954 0.001312344 17 16 0.000218697 0.000004359 -0.008114019 18 8 0.003246224 0.000012481 -0.004867791 19 8 0.001133989 0.000011472 -0.006448154 ------------------------------------------------------------------- Cartesian Forces: Max 0.008114019 RMS 0.002478437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005017810 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 5.37155 # 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 1.817984 1.414371 -0.116922 2 6 0 0.695135 0.712692 -0.544827 3 6 0 0.694970 -0.712092 -0.545514 4 6 0 1.817524 -1.414473 -0.118014 5 6 0 2.915608 -0.698544 0.383896 6 6 0 2.915866 0.697684 0.384361 7 1 0 1.825477 2.502312 -0.114563 8 1 0 1.824639 -2.502419 -0.116484 9 1 0 3.766458 -1.242097 0.793472 10 1 0 3.766953 1.240639 0.794239 11 6 0 -0.681161 -1.274580 -0.713147 12 1 0 -0.986122 -1.354530 -1.773273 13 6 0 -0.680940 1.275588 -0.711622 14 1 0 -0.985996 1.356901 -1.771616 15 1 0 -0.792965 2.296122 -0.314863 16 1 0 -0.793401 -2.295592 -0.317673 17 16 0 -1.621592 0.000026 0.157560 18 8 0 -1.351483 -0.000959 1.577816 19 8 0 -3.011083 0.000338 -0.228214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391490 0.000000 3 C 2.442682 1.424784 0.000000 4 C 2.828844 2.442695 1.391482 0.000000 5 C 2.433106 2.790092 2.407326 1.403657 0.000000 6 C 1.403663 2.407334 2.790074 2.433092 1.396228 7 H 1.087969 2.159985 3.434553 3.916794 3.417942 8 H 3.916796 3.434559 2.159975 1.087971 2.166693 9 H 3.417922 3.878823 3.392319 2.158440 1.089564 10 H 2.158443 3.392328 3.878811 3.417908 2.157221 11 C 3.719095 2.423175 1.496072 2.572389 3.804217 12 H 4.274730 2.934129 2.178575 3.256364 4.506350 13 C 2.572460 1.496080 2.423137 3.719022 4.246471 14 H 3.256319 2.178581 2.934229 4.274884 4.908522 15 H 2.762919 2.185080 3.364001 4.541136 4.817655 16 H 4.541306 3.364092 2.185094 2.762819 4.098720 17 S 3.729128 2.523582 2.523467 3.728843 4.596239 18 O 3.862747 3.033737 3.033515 3.862184 4.485548 19 O 5.033067 3.787314 3.787224 5.032820 5.999065 6 7 8 9 10 6 C 0.000000 7 H 2.166692 0.000000 8 H 3.417935 5.004731 0.000000 9 H 2.157227 4.314225 2.487387 0.000000 10 H 1.089564 2.487382 4.314219 2.482737 0.000000 11 C 4.246522 4.572357 2.853529 4.695985 5.327688 12 H 4.908408 5.052884 3.458754 5.402577 5.993224 13 C 3.804230 2.853674 4.572248 5.327607 4.696019 14 H 4.506365 3.458636 5.053066 5.993353 5.402559 15 H 4.098700 2.634174 5.469662 5.876712 4.810094 16 H 4.817801 5.469886 2.633892 4.810074 5.876913 17 S 4.596378 4.268227 4.267767 5.565819 5.566049 18 O 4.485834 4.384471 4.383572 5.324373 5.324843 19 O 5.999188 5.446568 5.446143 6.965813 6.966027 11 12 13 14 15 11 C 0.000000 12 H 1.106011 0.000000 13 C 2.550169 2.852676 0.000000 14 H 2.852714 2.711431 1.106010 0.000000 15 H 3.594586 3.935928 1.100662 1.743997 0.000000 16 H 1.100664 1.743992 3.594603 3.935956 4.591715 17 S 1.807530 2.442695 1.807584 2.442706 2.486335 18 O 2.705542 3.632553 2.705684 3.632638 3.028326 19 O 2.699836 2.885020 2.699909 2.885018 3.193459 16 17 18 19 16 H 0.000000 17 S 2.486285 0.000000 18 O 3.028148 1.445714 0.000000 19 O 3.193339 1.442049 2.452757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680319 0.7482950 0.6793709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7806598129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000194 -0.000001 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.813928824103E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200750 0.000191271 0.000150959 2 6 -0.001565957 0.000124577 0.004696954 3 6 -0.001562558 -0.000136174 0.004694442 4 6 -0.000191237 -0.000194072 0.000144853 5 6 0.001258702 0.000044145 -0.003348823 6 6 0.001253545 -0.000039029 -0.003346131 7 1 0.000021826 0.000012851 -0.000078072 8 1 0.000023326 -0.000012999 -0.000079007 9 1 0.000221719 0.000013217 -0.000537085 10 1 0.000220933 -0.000012236 -0.000536685 11 6 -0.000654354 -0.002697649 0.005433413 12 1 0.000144632 -0.000937764 0.000555422 13 6 -0.000656721 0.002685692 0.005439237 14 1 0.000144571 0.000936937 0.000556862 15 1 0.000008344 -0.000067877 0.001087291 16 1 0.000008486 0.000066003 0.001086961 17 16 -0.001122882 0.000002704 -0.006077662 18 8 0.002089855 0.000010412 -0.003620467 19 8 0.000558522 0.000009990 -0.006222463 ------------------------------------------------------------------- Cartesian Forces: Max 0.006222463 RMS 0.002091896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005771255 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.61559 # 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 1.817749 1.414761 -0.116382 2 6 0 0.691825 0.712908 -0.534218 3 6 0 0.691667 -0.712334 -0.534911 4 6 0 1.817311 -1.414869 -0.117489 5 6 0 2.918983 -0.698421 0.375870 6 6 0 2.919229 0.697573 0.376343 7 1 0 1.826105 2.502684 -0.116038 8 1 0 1.825309 -2.502796 -0.117986 9 1 0 3.773390 -1.241869 0.778157 10 1 0 3.773863 1.240438 0.778937 11 6 0 -0.682310 -1.280497 -0.700805 12 1 0 -0.982555 -1.379383 -1.760366 13 6 0 -0.682093 1.281478 -0.699268 14 1 0 -0.982429 1.381735 -1.758674 15 1 0 -0.792438 2.296063 -0.285339 16 1 0 -0.792871 -2.295583 -0.288158 17 16 0 -1.623008 0.000028 0.152742 18 8 0 -1.348819 -0.000942 1.572116 19 8 0 -3.010418 0.000355 -0.239319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391003 0.000000 3 C 2.442900 1.425242 0.000000 4 C 2.829631 2.442912 1.390997 0.000000 5 C 2.433222 2.789327 2.406378 1.403703 0.000000 6 C 1.403708 2.406385 2.789311 2.433209 1.395994 7 H 1.087955 2.159807 3.434930 3.917564 3.418103 8 H 3.917565 3.434937 2.159798 1.087956 2.166976 9 H 3.417955 3.878083 3.391397 2.158323 1.089579 10 H 2.158325 3.391404 3.878072 3.417943 2.156956 11 C 3.722400 2.426862 1.496042 2.570295 3.803597 12 H 4.283880 2.946976 2.179384 3.246468 4.499913 13 C 2.570356 1.496049 2.426832 3.722335 4.247784 14 H 3.246416 2.179392 2.947086 4.284044 4.909618 15 H 2.760129 2.184343 3.363823 4.539822 4.814434 16 H 4.539989 3.363909 2.184358 2.760043 4.095085 17 S 3.729973 2.517650 2.517547 3.729712 4.600793 18 O 3.857771 3.018353 3.018149 3.857245 4.486827 19 O 5.032580 3.781706 3.781631 5.032363 6.002045 6 7 8 9 10 6 C 0.000000 7 H 2.166976 0.000000 8 H 3.418097 5.005480 0.000000 9 H 2.156961 4.314300 2.487576 0.000000 10 H 1.089579 2.487570 4.314294 2.482307 0.000000 11 C 4.247833 4.576741 2.849885 4.694900 5.329373 12 H 4.909500 5.065850 3.441448 5.392776 5.994584 13 C 3.803604 2.850011 4.576645 5.329296 4.694925 14 H 4.499924 3.441315 5.066047 5.994717 5.392750 15 H 4.095054 2.632133 5.468972 5.873225 4.806051 16 H 4.814585 5.469189 2.631874 4.806047 5.873431 17 S 4.600922 4.269884 4.269463 5.572662 5.572876 18 O 4.487096 4.381570 4.380732 5.329850 5.330294 19 O 6.002156 5.446909 5.446535 6.971258 6.971451 11 12 13 14 15 11 C 0.000000 12 H 1.105711 0.000000 13 C 2.561975 2.880345 0.000000 14 H 2.880388 2.761118 1.105710 0.000000 15 H 3.602294 3.964941 1.101316 1.744366 0.000000 16 H 1.101318 1.744362 3.602311 3.964973 4.591647 17 S 1.803663 2.443960 1.803705 2.443965 2.480632 18 O 2.692149 3.624871 2.692268 3.624941 3.005982 19 O 2.696969 2.886086 2.697022 2.886068 3.192465 16 17 18 19 16 H 0.000000 17 S 2.480595 0.000000 18 O 3.005840 1.445615 0.000000 19 O 3.192371 1.441742 2.458090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762867 0.7492143 0.6784798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8753994823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000256 -0.000001 0.000565 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.824688092187E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004726 0.000100129 0.000278079 2 6 -0.001139377 0.000091891 0.004011968 3 6 -0.001136799 -0.000101906 0.004010176 4 6 0.000012888 -0.000102558 0.000272099 5 6 0.001469348 0.000029842 -0.003214342 6 6 0.001464787 -0.000025093 -0.003211252 7 1 0.000020265 0.000006520 -0.000027361 8 1 0.000021575 -0.000006663 -0.000028276 9 1 0.000229840 0.000012008 -0.000522987 10 1 0.000229137 -0.000011108 -0.000522500 11 6 -0.000353432 -0.002251250 0.004608017 12 1 0.000140929 -0.000766471 0.000489215 13 6 -0.000354645 0.002241461 0.004611589 14 1 0.000140966 0.000765724 0.000490299 15 1 0.000029517 -0.000070207 0.000893512 16 1 0.000029571 0.000068682 0.000893398 17 16 -0.001866307 0.000001950 -0.004553580 18 8 0.000839531 0.000008583 -0.002620279 19 8 0.000217482 0.000008466 -0.005857775 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857775 RMS 0.001791100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006346192 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.85962 # 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 1.818022 1.415001 -0.115503 2 6 0 0.689101 0.713080 -0.523708 3 6 0 0.688949 -0.712532 -0.524405 4 6 0 1.817605 -1.415115 -0.116626 5 6 0 2.923411 -0.698309 0.366965 6 6 0 2.923645 0.697473 0.367447 7 1 0 1.826835 2.502915 -0.116282 8 1 0 1.826079 -2.503032 -0.118260 9 1 0 3.781675 -1.241693 0.761071 10 1 0 3.782125 1.240289 0.761868 11 6 0 -0.682970 -1.286021 -0.688629 12 1 0 -0.978592 -1.402633 -1.747383 13 6 0 -0.682756 1.286976 -0.687085 14 1 0 -0.978465 1.404963 -1.745662 15 1 0 -0.791432 2.295720 -0.257211 16 1 0 -0.791865 -2.295286 -0.260034 17 16 0 -1.625214 0.000030 0.148585 18 8 0 -1.348385 -0.000925 1.567438 19 8 0 -3.010190 0.000371 -0.251322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390606 0.000000 3 C 2.443031 1.425613 0.000000 4 C 2.830116 2.443042 1.390601 0.000000 5 C 2.433257 2.788810 2.405735 1.403737 0.000000 6 C 1.403741 2.405741 2.788796 2.433245 1.395783 7 H 1.087950 2.159616 3.435178 3.918041 3.418163 8 H 3.918042 3.435184 2.159609 1.087951 2.167165 9 H 3.417943 3.877604 3.390784 2.158240 1.089589 10 H 2.158241 3.390790 3.877595 3.417932 2.156734 11 C 3.725446 2.430264 1.496001 2.568409 3.803375 12 H 4.292218 2.958855 2.180047 3.237011 4.493569 13 C 2.568459 1.496007 2.430241 3.725389 4.249331 14 H 3.236951 2.180057 2.958973 4.292389 4.910354 15 H 2.757715 2.183516 3.363406 4.538406 4.811846 16 H 4.538570 3.363487 2.183532 2.757644 4.092277 17 S 3.731991 2.513259 2.513167 3.731753 4.607098 18 O 3.855290 3.005668 3.005481 3.854802 4.491739 19 O 5.033016 3.777155 3.777094 5.032828 6.006501 6 7 8 9 10 6 C 0.000000 7 H 2.167165 0.000000 8 H 3.418157 5.005947 0.000000 9 H 2.156738 4.314306 2.487681 0.000000 10 H 1.089589 2.487676 4.314301 2.481981 0.000000 11 C 4.249378 4.580691 2.846360 4.694321 5.331346 12 H 4.910235 5.077815 3.425069 5.383158 5.995481 13 C 3.803377 2.846466 4.580608 5.331272 4.694337 14 H 4.493577 3.424920 5.078024 5.995618 5.383125 15 H 4.092235 2.630230 5.467969 5.870562 4.803111 16 H 4.812001 5.468178 2.629998 4.803122 5.870771 17 S 4.607217 4.272145 4.271762 5.581350 5.581547 18 O 4.491990 4.380199 4.379422 5.339218 5.339633 19 O 6.006599 5.447731 5.447406 6.978331 6.978503 11 12 13 14 15 11 C 0.000000 12 H 1.105419 0.000000 13 C 2.572997 2.906157 0.000000 14 H 2.906205 2.807596 1.105418 0.000000 15 H 3.609259 3.991673 1.101892 1.744682 0.000000 16 H 1.101893 1.744679 3.609276 3.991710 4.591006 17 S 1.800744 2.445461 1.800778 2.445463 2.475894 18 O 2.680314 3.617951 2.680415 3.618009 2.985652 19 O 2.694809 2.886869 2.694846 2.886839 3.192420 16 17 18 19 16 H 0.000000 17 S 2.475867 0.000000 18 O 2.985541 1.445607 0.000000 19 O 3.192348 1.441557 2.463633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842088 0.7495648 0.6772369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9305035447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000306 -0.000001 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.833980014563E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189771 0.000034087 0.000337991 2 6 -0.000780365 0.000068619 0.003446211 3 6 -0.000778433 -0.000077120 0.003444920 4 6 0.000196634 -0.000036131 0.000332238 5 6 0.001623063 0.000020150 -0.003078743 6 6 0.001619088 -0.000015831 -0.003075381 7 1 0.000022611 0.000002077 0.000008936 8 1 0.000023723 -0.000002216 0.000008058 9 1 0.000230440 0.000010795 -0.000503122 10 1 0.000229824 -0.000009992 -0.000502565 11 6 -0.000164354 -0.001772431 0.003941207 12 1 0.000132018 -0.000609730 0.000426753 13 6 -0.000164935 0.001764234 0.003942989 14 1 0.000132108 0.000609014 0.000427515 15 1 0.000033903 -0.000071939 0.000730206 16 1 0.000033927 0.000070724 0.000730282 17 16 -0.002233903 0.000001649 -0.003381397 18 8 -0.000385530 0.000007014 -0.001802294 19 8 0.000040411 0.000007027 -0.005433803 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433803 RMS 0.001561804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006616293 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.10359 # 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 1.818871 1.415109 -0.114405 2 6 0 0.687030 0.713214 -0.513367 3 6 0 0.686884 -0.712690 -0.514067 4 6 0 1.818475 -1.415230 -0.115547 5 6 0 2.928850 -0.698205 0.357257 6 6 0 2.929072 0.697382 0.357750 7 1 0 1.827799 2.503026 -0.115476 8 1 0 1.827083 -2.503149 -0.117487 9 1 0 3.791153 -1.241575 0.742478 10 1 0 3.791579 1.240199 0.743297 11 6 0 -0.683218 -1.290873 -0.676716 12 1 0 -0.974345 -1.423586 -1.734559 13 6 0 -0.683006 1.291804 -0.675169 14 1 0 -0.974215 1.425892 -1.732815 15 1 0 -0.790233 2.295019 -0.230957 16 1 0 -0.790665 -2.294627 -0.233777 17 16 0 -1.628018 0.000032 0.145101 18 8 0 -1.350714 -0.000910 1.563898 19 8 0 -3.010227 0.000387 -0.263969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390284 0.000000 3 C 2.443083 1.425904 0.000000 4 C 2.830339 2.443092 1.390280 0.000000 5 C 2.433231 2.788520 2.405375 1.403780 0.000000 6 C 1.403784 2.405379 2.788509 2.433221 1.395588 7 H 1.087954 2.159421 3.435316 3.918267 3.418139 8 H 3.918268 3.435321 2.159415 1.087955 2.167279 9 H 3.417911 3.877361 3.390445 2.158199 1.089593 10 H 2.158199 3.390449 3.877354 3.417901 2.156557 11 C 3.728134 2.433234 1.495971 2.566875 3.803603 12 H 4.299435 2.969409 2.180517 3.228176 4.487405 13 C 2.566914 1.495976 2.433217 3.728084 4.251063 14 H 3.228110 2.180527 2.969533 4.299610 4.910611 15 H 2.755948 2.182698 3.362788 4.537028 4.810090 16 H 4.537188 3.362865 2.182714 2.755891 4.090560 17 S 3.735081 2.510310 2.510228 3.734865 4.614932 18 O 3.855915 2.996231 2.996060 3.855463 4.500763 19 O 5.034282 3.773596 3.773546 5.034120 6.012203 6 7 8 9 10 6 C 0.000000 7 H 2.167278 0.000000 8 H 3.418133 5.006176 0.000000 9 H 2.156561 4.314265 2.487706 0.000000 10 H 1.089594 2.487701 4.314261 2.481774 0.000000 11 C 4.251109 4.584089 2.843231 4.694310 5.333533 12 H 4.910492 5.088391 3.410041 5.373902 5.995795 13 C 3.803599 2.843318 4.584018 5.333463 4.694318 14 H 4.487409 3.409880 5.088606 5.995931 5.373863 15 H 4.090507 2.628819 5.466776 5.868916 4.801543 16 H 4.810247 5.466976 2.628614 4.801568 5.869125 17 S 4.615040 4.274991 4.274645 5.591589 5.591770 18 O 4.500997 4.380974 4.380257 5.352829 5.353216 19 O 6.012288 5.449013 5.448735 6.986714 6.986865 11 12 13 14 15 11 C 0.000000 12 H 1.105169 0.000000 13 C 2.582677 2.929253 0.000000 14 H 2.929306 2.849478 1.105168 0.000000 15 H 3.615076 4.015313 1.102390 1.744938 0.000000 16 H 1.102390 1.744936 3.615094 4.015354 4.589648 17 S 1.798462 2.446855 1.798490 2.446856 2.471896 18 O 2.670188 3.611852 2.670274 3.611901 2.967648 19 O 2.693080 2.887065 2.693102 2.887025 3.192930 16 17 18 19 16 H 0.000000 17 S 2.471876 0.000000 18 O 2.967563 1.445642 0.000000 19 O 3.192875 1.441471 2.468822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918630 0.7493379 0.6756728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9484503432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000346 -0.000001 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.842130731217E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.13D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346282 -0.000009000 0.000345168 2 6 -0.000492468 0.000051376 0.002996162 3 6 -0.000491005 -0.000058511 0.002995189 4 6 0.000351980 0.000007306 0.000339695 5 6 0.001713196 0.000012781 -0.002945522 6 6 0.001709764 -0.000008919 -0.002942032 7 1 0.000027889 -0.000000986 0.000030022 8 1 0.000028816 0.000000855 0.000029187 9 1 0.000225487 0.000009942 -0.000480837 10 1 0.000224958 -0.000009227 -0.000480240 11 6 -0.000031079 -0.001347939 0.003401137 12 1 0.000121775 -0.000477052 0.000368490 13 6 -0.000031350 0.001340978 0.003401569 14 1 0.000121889 0.000476350 0.000368974 15 1 0.000032401 -0.000068888 0.000596980 16 1 0.000032426 0.000067941 0.000597203 17 16 -0.002376898 0.000001508 -0.002468958 18 8 -0.001484972 0.000005724 -0.001138308 19 8 -0.000029091 0.000005759 -0.005013878 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013878 RMS 0.001397339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006468172 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 6.34753 # 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 1.820308 1.415118 -0.113234 2 6 0 0.685625 0.713311 -0.503282 3 6 0 0.685483 -0.712811 -0.503986 4 6 0 1.819931 -1.415245 -0.114395 5 6 0 2.935127 -0.698110 0.346923 6 6 0 2.935338 0.697300 0.347429 7 1 0 1.829114 2.503048 -0.113972 8 1 0 1.828435 -2.503176 -0.116017 9 1 0 3.801527 -1.241510 0.722796 10 1 0 3.801930 1.240160 0.723640 11 6 0 -0.683090 -1.294937 -0.665206 12 1 0 -0.969909 -1.441842 -1.722153 13 6 0 -0.682878 1.295845 -0.663659 14 1 0 -0.969774 1.444121 -1.720393 15 1 0 -0.788966 2.294021 -0.206956 16 1 0 -0.789398 -2.293666 -0.209766 17 16 0 -1.631231 0.000034 0.142303 18 8 0 -1.356010 -0.000896 1.561554 19 8 0 -3.010368 0.000401 -0.276978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390027 0.000000 3 C 2.443071 1.426122 0.000000 4 C 2.830363 2.443078 1.390024 0.000000 5 C 2.433166 2.788407 2.405236 1.403837 0.000000 6 C 1.403840 2.405239 2.788399 2.433158 1.395410 7 H 1.087965 2.159233 3.435368 3.918303 3.418055 8 H 3.918304 3.435372 2.159228 1.087966 2.167336 9 H 3.417872 3.877298 3.390317 2.158193 1.089594 10 H 2.158193 3.390320 3.877294 3.417865 2.156422 11 C 3.730426 2.435706 1.495946 2.565732 3.804221 12 H 4.305363 2.978443 2.180766 3.220063 4.481464 13 C 2.565762 1.495950 2.435693 3.730382 4.252892 14 H 3.219993 2.180777 2.978570 4.305538 4.910316 15 H 2.754917 2.181942 3.362033 4.535809 4.809210 16 H 4.535964 3.362106 2.181959 2.754872 4.089962 17 S 3.739102 2.508658 2.508585 3.738907 4.623948 18 O 3.859923 2.990303 2.990145 3.859506 4.513900 19 O 5.036235 3.770917 3.770877 5.036097 6.018810 6 7 8 9 10 6 C 0.000000 7 H 2.167336 0.000000 8 H 3.418050 5.006225 0.000000 9 H 2.156425 4.314198 2.487670 0.000000 10 H 1.089594 2.487666 4.314195 2.481671 0.000000 11 C 4.252935 4.586907 2.840635 4.694805 5.335824 12 H 4.910199 5.097346 3.396591 5.365120 5.995456 13 C 3.804213 2.840704 4.586847 5.335758 4.694806 14 H 4.481465 3.396423 5.097563 5.995590 5.365078 15 H 4.089903 2.628057 5.465543 5.868309 4.801350 16 H 4.809366 5.465734 2.627876 4.801385 5.868516 17 S 4.624047 4.278404 4.278093 5.602969 5.603134 18 O 4.514116 4.384306 4.383645 5.370552 5.370909 19 O 6.018884 5.450725 5.450488 6.995984 6.996116 11 12 13 14 15 11 C 0.000000 12 H 1.104982 0.000000 13 C 2.590782 2.949191 0.000000 14 H 2.949246 2.885964 1.104981 0.000000 15 H 3.619644 4.035497 1.102809 1.745139 0.000000 16 H 1.102809 1.745138 3.619662 4.035541 4.587688 17 S 1.796662 2.447969 1.796684 2.447969 2.468556 18 O 2.661921 3.606679 2.661995 3.606720 2.952255 19 O 2.691625 2.886532 2.691636 2.886486 3.193778 16 17 18 19 16 H 0.000000 17 S 2.468542 0.000000 18 O 2.952189 1.445690 0.000000 19 O 3.193739 1.441463 2.473277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991629 0.7485734 0.6738433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9322370446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.849448660029E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-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 0.000470406 -0.000033881 0.000315581 2 6 -0.000271627 0.000037968 0.002646834 3 6 -0.000270496 -0.000043934 0.002646048 4 6 0.000475123 0.000032496 0.000310411 5 6 0.001746908 0.000006886 -0.002816821 6 6 0.001743954 -0.000003463 -0.002813342 7 1 0.000034509 -0.000002972 0.000038562 8 1 0.000035277 0.000002849 0.000037776 9 1 0.000217078 0.000009369 -0.000457878 10 1 0.000216633 -0.000008731 -0.000457269 11 6 0.000068367 -0.001007510 0.002976084 12 1 0.000111931 -0.000371789 0.000317035 13 6 0.000068232 0.001001526 0.002975558 14 1 0.000112051 0.000371106 0.000317302 15 1 0.000029804 -0.000061897 0.000492923 16 1 0.000029846 0.000061169 0.000493248 17 16 -0.002393447 0.000001382 -0.001763687 18 8 -0.002392310 0.000004718 -0.000618925 19 8 -0.000032238 0.000004706 -0.004639440 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639440 RMS 0.001287394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005930055 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.59149 # 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 1.822277 1.415063 -0.112128 2 6 0 0.684833 0.713374 -0.493532 3 6 0 0.684694 -0.712895 -0.494239 4 6 0 1.821918 -1.415194 -0.113308 5 6 0 2.941986 -0.698025 0.336197 6 6 0 2.942187 0.697228 0.336717 7 1 0 1.830836 2.503009 -0.112163 8 1 0 1.830190 -2.503143 -0.114244 9 1 0 3.812429 -1.241484 0.702515 10 1 0 3.812811 1.240159 0.703385 11 6 0 -0.682624 -1.298230 -0.654186 12 1 0 -0.965378 -1.457385 -1.710331 13 6 0 -0.682412 1.299115 -0.652643 14 1 0 -0.965238 1.459636 -1.708560 15 1 0 -0.787674 2.292826 -0.185296 16 1 0 -0.788105 -2.292504 -0.188090 17 16 0 -1.634683 0.000036 0.140162 18 8 0 -1.364086 -0.000883 1.560343 19 8 0 -3.010482 0.000413 -0.290100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389826 0.000000 3 C 2.443013 1.426270 0.000000 4 C 2.830258 2.443018 1.389824 0.000000 5 C 2.433081 2.788412 2.405247 1.403902 0.000000 6 C 1.403904 2.405249 2.788406 2.433075 1.395253 7 H 1.087979 2.159064 3.435355 3.918214 3.417938 8 H 3.918214 3.435358 2.159061 1.087980 2.167357 9 H 3.417834 3.877352 3.390332 2.158211 1.089590 10 H 2.158211 3.390334 3.877350 3.417828 2.156321 11 C 3.732334 2.437683 1.495914 2.564948 3.805115 12 H 4.310016 2.985966 2.180799 3.212675 4.475757 13 C 2.564970 1.495917 2.437675 3.732295 4.254719 14 H 3.212604 2.180810 2.986092 4.310187 4.909474 15 H 2.754573 2.181274 3.361202 4.534818 4.809107 16 H 4.534966 3.361271 2.181290 2.754538 4.090332 17 S 3.743865 2.508101 2.508036 3.743690 4.633748 18 O 3.867167 2.987747 2.987602 3.866782 4.530651 19 O 5.038697 3.768958 3.768927 5.038580 6.025939 6 7 8 9 10 6 C 0.000000 7 H 2.167357 0.000000 8 H 3.417934 5.006152 0.000000 9 H 2.156324 4.314121 2.487599 0.000000 10 H 1.089590 2.487595 4.314118 2.481644 0.000000 11 C 4.254761 4.589193 2.838589 4.695674 5.338104 12 H 4.909361 5.104672 3.384716 5.356853 5.994486 13 C 3.805104 2.838644 4.589140 5.338042 4.695670 14 H 4.475756 3.384545 5.104887 5.994617 5.356809 15 H 4.090268 2.627951 5.464392 5.868604 4.802325 16 H 4.809261 5.464573 2.627791 4.802367 5.868804 17 S 4.633837 4.282332 4.282052 5.615037 5.615186 18 O 4.530850 4.390249 4.389640 5.391778 5.392108 19 O 6.026003 5.452798 5.452598 7.005691 7.005805 11 12 13 14 15 11 C 0.000000 12 H 1.104863 0.000000 13 C 2.597345 2.965985 0.000000 14 H 2.966041 2.917022 1.104861 0.000000 15 H 3.623062 4.052332 1.103157 1.745299 0.000000 16 H 1.103156 1.745298 3.623080 4.052377 4.585331 17 S 1.795244 2.448748 1.795262 2.448747 2.465813 18 O 2.655492 3.602453 2.655557 3.602489 2.939491 19 O 2.690345 2.885252 2.690348 2.885201 3.194842 16 17 18 19 16 H 0.000000 17 S 2.465803 0.000000 18 O 2.939438 1.445731 0.000000 19 O 3.194814 1.441509 2.476844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060051 0.7473592 0.6718224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8868784016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.856189451015E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000562234 -0.000046358 0.000264785 2 6 -0.000108814 0.000027408 0.002378042 3 6 -0.000107920 -0.000032419 0.002377373 4 6 0.000566159 0.000045228 0.000259921 5 6 0.001738317 0.000002435 -0.002694459 6 6 0.001735776 0.000000605 -0.002691090 7 1 0.000040995 -0.000004088 0.000038663 8 1 0.000041626 0.000003978 0.000037928 9 1 0.000207032 0.000008875 -0.000435207 10 1 0.000206659 -0.000008305 -0.000434610 11 6 0.000141890 -0.000751420 0.002654041 12 1 0.000103092 -0.000292648 0.000274992 13 6 0.000141793 0.000746203 0.002652887 14 1 0.000103208 0.000291990 0.000275103 15 1 0.000027781 -0.000053783 0.000415076 16 1 0.000027840 0.000053218 0.000415462 17 16 -0.002344656 0.000001252 -0.001227389 18 8 -0.003084958 0.000003959 -0.000233175 19 8 0.000001945 0.000003869 -0.004328345 ------------------------------------------------------------------- Cartesian Forces: Max 0.004328345 RMS 0.001216602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005220114 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 6.83553 # 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 1.824685 1.414971 -0.111184 2 6 0 0.684556 0.713408 -0.484154 3 6 0 0.684421 -0.712947 -0.484863 4 6 0 1.824340 -1.415106 -0.112384 5 6 0 2.949176 -0.697952 0.325293 6 6 0 2.949367 0.697167 0.325826 7 1 0 1.832955 2.502933 -0.110368 8 1 0 1.832338 -2.503072 -0.112484 9 1 0 3.823525 -1.241484 0.682058 10 1 0 3.823887 1.240183 0.682957 11 6 0 -0.681877 -1.300856 -0.643650 12 1 0 -0.960840 -1.470535 -1.699106 13 6 0 -0.681666 1.301721 -0.642112 14 1 0 -0.960694 1.472756 -1.697332 15 1 0 -0.786358 2.291521 -0.165744 16 1 0 -0.786785 -2.291226 -0.168519 17 16 0 -1.638243 0.000038 0.138600 18 8 0 -1.374492 -0.000872 1.560091 19 8 0 -3.010475 0.000424 -0.303179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389673 0.000000 3 C 2.442923 1.426355 0.000000 4 C 2.830077 2.442927 1.389671 0.000000 5 C 2.432989 2.788484 2.405347 1.403968 0.000000 6 C 1.403970 2.405348 2.788480 2.432983 1.395118 7 H 1.087995 2.158921 3.435297 3.918049 3.417809 8 H 3.918050 3.435299 2.158918 1.087995 2.167357 9 H 3.417798 3.877471 3.390433 2.158245 1.089585 10 H 2.158245 3.390434 3.877470 3.417794 2.156249 11 C 3.733910 2.439229 1.495867 2.564453 3.806165 12 H 4.313559 2.992164 2.180644 3.205930 4.470269 13 C 2.564469 1.495870 2.439223 3.733876 4.256475 14 H 3.205859 2.180655 2.992287 4.313725 4.908163 15 H 2.754789 2.180691 3.360336 4.534057 4.809603 16 H 4.534199 3.360401 2.180707 2.754762 4.091428 17 S 3.749173 2.508409 2.508351 3.749015 4.643970 18 O 3.877178 2.988112 2.987978 3.876823 4.550248 19 O 5.041486 3.767540 3.767514 5.041386 6.033254 6 7 8 9 10 6 C 0.000000 7 H 2.167357 0.000000 8 H 3.417806 5.006006 0.000000 9 H 2.156251 4.314043 2.487515 0.000000 10 H 1.089585 2.487512 4.314041 2.481667 0.000000 11 C 4.256514 4.591033 2.837029 4.696773 5.340288 12 H 4.908055 5.110561 3.374218 5.349071 5.992982 13 C 3.806152 2.837073 4.590988 5.340231 4.696766 14 H 4.470266 3.374047 5.110770 5.993108 5.349026 15 H 4.091363 2.628414 5.463380 5.869575 4.804162 16 H 4.809751 5.463551 2.628274 4.804207 5.869767 17 S 4.644051 4.286688 4.286436 5.627401 5.627536 18 O 4.550432 4.398545 4.397985 5.415667 5.415970 19 O 6.033309 5.455140 5.454970 7.015454 7.015553 11 12 13 14 15 11 C 0.000000 12 H 1.104807 0.000000 13 C 2.602578 2.980031 0.000000 14 H 2.980086 2.943292 1.104806 0.000000 15 H 3.625532 4.066290 1.103445 1.745430 0.000000 16 H 1.103443 1.745430 3.625550 4.066334 4.582748 17 S 1.794123 2.449209 1.794138 2.449207 2.463581 18 O 2.650689 3.599081 2.650747 3.599113 2.929074 19 O 2.689167 2.883286 2.689164 2.883232 3.196046 16 17 18 19 16 H 0.000000 17 S 2.463574 0.000000 18 O 2.929030 1.445754 0.000000 19 O 3.196028 1.441592 2.479560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123437 0.7458055 0.6696829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8187617804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.862535095210E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000625342 -0.000051591 0.000205644 2 6 0.000007314 0.000019086 0.002169545 3 6 0.000008052 -0.000023346 0.002168949 4 6 0.000628631 0.000050668 0.000201088 5 6 0.001701641 -0.000000856 -0.002579919 6 6 0.001699455 0.000003578 -0.002576720 7 1 0.000046432 -0.000004588 0.000034115 8 1 0.000046958 0.000004492 0.000033424 9 1 0.000196513 0.000008345 -0.000413485 10 1 0.000196199 -0.000007833 -0.000412915 11 6 0.000194168 -0.000567117 0.002417403 12 1 0.000095376 -0.000235526 0.000243130 13 6 0.000194071 0.000562499 0.002415882 14 1 0.000095488 0.000234901 0.000243140 15 1 0.000026666 -0.000046750 0.000358738 16 1 0.000026739 0.000046300 0.000359153 17 16 -0.002266149 0.000001112 -0.000826931 18 8 -0.003577836 0.000003406 0.000039212 19 8 0.000054941 0.000003219 -0.004079453 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079453 RMS 0.001169510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004580056 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 7.07966 # 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 1.827425 1.414858 -0.110453 2 6 0 0.684684 0.713416 -0.475140 3 6 0 0.684552 -0.712972 -0.475852 4 6 0 1.827094 -1.414997 -0.111672 5 6 0 2.956502 -0.697890 0.314356 6 6 0 2.956685 0.697116 0.314903 7 1 0 1.835417 2.502837 -0.108784 8 1 0 1.834826 -2.502979 -0.110934 9 1 0 3.834578 -1.241499 0.661708 10 1 0 3.834922 1.240220 0.662634 11 6 0 -0.680912 -1.302959 -0.633514 12 1 0 -0.956360 -1.481784 -1.688382 13 6 0 -0.680701 1.303805 -0.631984 14 1 0 -0.956208 1.483975 -1.686606 15 1 0 -0.785002 2.290154 -0.147879 16 1 0 -0.785426 -2.289883 -0.150633 17 16 0 -1.641829 0.000040 0.137516 18 8 0 -1.386703 -0.000862 1.560584 19 8 0 -3.010290 0.000434 -0.316152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389559 0.000000 3 C 2.442813 1.426388 0.000000 4 C 2.829855 2.442816 1.389557 0.000000 5 C 2.432896 2.788592 2.405497 1.404032 0.000000 6 C 1.404033 2.405498 2.788589 2.432891 1.395006 7 H 1.088009 2.158803 3.435208 3.917843 3.417679 8 H 3.917844 3.435210 2.158800 1.088010 2.167344 9 H 3.417766 3.877621 3.390582 2.158288 1.089578 10 H 2.158288 3.390583 3.877621 3.417763 2.156198 11 C 3.735221 2.440431 1.495805 2.564170 3.807276 12 H 4.316232 2.997313 2.180342 3.199702 4.464969 13 C 2.564181 1.495807 2.440427 3.735190 4.258121 14 H 3.199633 2.180353 2.997431 4.316391 4.906495 15 H 2.755417 2.180179 3.359453 4.533487 4.810502 16 H 4.533621 3.359514 2.180195 2.755396 4.093005 17 S 3.754853 2.509365 2.509313 3.754710 4.654356 18 O 3.889376 2.990821 2.990697 3.889050 4.571910 19 O 5.044442 3.766491 3.766471 5.044358 6.040514 6 7 8 9 10 6 C 0.000000 7 H 2.167344 0.000000 8 H 3.417677 5.005816 0.000000 9 H 2.156200 4.313972 2.487431 0.000000 10 H 1.089578 2.487430 4.313970 2.481720 0.000000 11 C 4.258157 4.592530 2.835855 4.697981 5.342333 12 H 4.906392 5.115306 3.364803 5.341699 5.991075 13 C 3.807262 2.835889 4.592491 5.342280 4.697971 14 H 4.464965 3.364636 5.115507 5.991195 5.341655 15 H 4.092940 2.629327 5.462508 5.870990 4.806558 16 H 4.810643 5.462667 2.629202 4.806604 5.871172 17 S 4.654429 4.291375 4.291148 5.639789 5.639911 18 O 4.572080 4.408781 4.408266 5.441409 5.441688 19 O 6.040562 5.457646 5.457503 7.025014 7.025100 11 12 13 14 15 11 C 0.000000 12 H 1.104806 0.000000 13 C 2.606764 2.991901 0.000000 14 H 2.991954 2.965760 1.104805 0.000000 15 H 3.627277 4.077993 1.103685 1.745542 0.000000 16 H 1.103684 1.745541 3.627294 4.078037 4.580038 17 S 1.793224 2.449402 1.793237 2.449400 2.461753 18 O 2.647199 3.596401 2.647252 3.596430 2.920555 19 O 2.688039 2.880731 2.688031 2.880675 3.197349 16 17 18 19 16 H 0.000000 17 S 2.461748 0.000000 18 O 2.920516 1.445756 0.000000 19 O 3.197338 1.441701 2.481567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4181957 0.7440165 0.6674828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7341622635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.868598957773E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000664878 -0.000053164 0.000146708 2 6 0.000088114 0.000012644 0.002004610 3 6 0.000088737 -0.000016323 0.002004055 4 6 0.000667662 0.000052406 0.000142448 5 6 0.001647964 -0.000003243 -0.002473867 6 6 0.001646071 0.000005714 -0.002470864 7 1 0.000050486 -0.000004725 0.000027599 8 1 0.000050927 0.000004643 0.000026956 9 1 0.000186051 0.000007785 -0.000393173 10 1 0.000185786 -0.000007320 -0.000392639 11 6 0.000229681 -0.000438411 0.002246216 12 1 0.000088655 -0.000195459 0.000220300 13 6 0.000229576 0.000434262 0.002244513 14 1 0.000088759 0.000194865 0.000220251 15 1 0.000026320 -0.000041593 0.000318844 16 1 0.000026401 0.000041222 0.000319267 17 16 -0.002176332 0.000000976 -0.000532081 18 8 -0.003905735 0.000003001 0.000222608 19 8 0.000115997 0.000002719 -0.003881751 ------------------------------------------------------------------- Cartesian Forces: Max 0.003905735 RMS 0.001134727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004114170 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 7.32385 # 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 1.830407 1.414735 -0.109947 2 6 0 0.685117 0.713403 -0.466455 3 6 0 0.684987 -0.712975 -0.467169 4 6 0 1.830088 -1.414877 -0.111184 5 6 0 2.963837 -0.697838 0.303467 6 6 0 2.964012 0.697075 0.304026 7 1 0 1.838155 2.502727 -0.107504 8 1 0 1.837585 -2.502874 -0.109688 9 1 0 3.845444 -1.241524 0.641607 10 1 0 3.845773 1.240266 0.642560 11 6 0 -0.679784 -1.304676 -0.623669 12 1 0 -0.951980 -1.491635 -1.678011 13 6 0 -0.679574 1.305504 -0.622146 14 1 0 -0.951822 1.493796 -1.676237 15 1 0 -0.783592 2.288746 -0.131241 16 1 0 -0.784012 -2.288496 -0.133971 17 16 0 -1.645390 0.000041 0.136809 18 8 0 -1.400249 -0.000852 1.561615 19 8 0 -3.009894 0.000442 -0.329016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389479 0.000000 3 C 2.442691 1.426378 0.000000 4 C 2.829611 2.442693 1.389477 0.000000 5 C 2.432805 2.788717 2.405673 1.404089 0.000000 6 C 1.404090 2.405674 2.788716 2.432801 1.394914 7 H 1.088023 2.158709 3.435098 3.917614 3.417555 8 H 3.917615 3.435098 2.158707 1.088024 2.167323 9 H 3.417736 3.877784 3.390758 2.158334 1.089571 10 H 2.158334 3.390758 3.877785 3.417733 2.156165 11 C 3.736330 2.441375 1.495728 2.564028 3.808386 12 H 4.318274 3.001691 2.179934 3.193860 4.459820 13 C 2.564036 1.495729 2.441373 3.736302 4.259646 14 H 3.193793 2.179944 3.001804 4.318425 4.904577 15 H 2.756327 2.179721 3.358556 4.533050 4.811640 16 H 4.533176 3.358614 2.179736 2.756311 4.094864 17 S 3.760773 2.510793 2.510745 3.760644 4.664739 18 O 3.903222 2.995327 2.995212 3.902922 4.594995 19 O 5.047448 3.765676 3.765660 5.047376 6.047569 6 7 8 9 10 6 C 0.000000 7 H 2.167323 0.000000 8 H 3.417553 5.005602 0.000000 9 H 2.156166 4.313908 2.487356 0.000000 10 H 1.089571 2.487355 4.313907 2.481791 0.000000 11 C 4.259680 4.593774 2.834961 4.699213 5.344224 12 H 4.904479 5.119207 3.356176 5.334648 5.988887 13 C 3.808372 2.834988 4.593740 5.344176 4.699202 14 H 4.459816 3.356015 5.119398 5.989002 5.334605 15 H 4.094802 2.630572 5.461745 5.872655 4.809272 16 H 4.811773 5.461894 2.630460 4.809318 5.872825 17 S 4.664805 4.296302 4.296099 5.652042 5.652152 18 O 4.595150 4.420535 4.420061 5.468362 5.468619 19 O 6.047610 5.460227 5.460106 7.034220 7.034294 11 12 13 14 15 11 C 0.000000 12 H 1.104845 0.000000 13 C 2.610180 3.002173 0.000000 14 H 3.002224 2.985432 1.104844 0.000000 15 H 3.628490 4.088048 1.103890 1.745640 0.000000 16 H 1.103889 1.745640 3.628507 4.088090 4.577243 17 S 1.792487 2.449385 1.792498 2.449383 2.460227 18 O 2.644710 3.594240 2.644760 3.594266 2.913466 19 O 2.686925 2.877689 2.686913 2.877632 3.198729 16 17 18 19 16 H 0.000000 17 S 2.460223 0.000000 18 O 2.913431 1.445741 0.000000 19 O 3.198724 1.441826 2.483032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236122 0.7420759 0.6652619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6382970852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.874445300380E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000686138 -0.000053112 0.000092637 2 6 0.000143218 0.000007738 0.001870805 3 6 0.000143752 -0.000010967 0.001870291 4 6 0.000688521 0.000052485 0.000088669 5 6 0.001584797 -0.000005003 -0.002376190 6 6 0.001583150 0.000007277 -0.002373392 7 1 0.000053176 -0.000004687 0.000020710 8 1 0.000053549 0.000004619 0.000020109 9 1 0.000175851 0.000007242 -0.000374483 10 1 0.000175625 -0.000006816 -0.000373988 11 6 0.000252613 -0.000350261 0.002122321 12 1 0.000082735 -0.000167876 0.000204474 13 6 0.000252501 0.000346478 0.002120570 14 1 0.000082832 0.000167318 0.000204395 15 1 0.000026485 -0.000038196 0.000290918 16 1 0.000026570 0.000037875 0.000291333 17 16 -0.002083739 0.000000847 -0.000317027 18 8 -0.004107164 0.000002702 0.000339808 19 8 0.000179390 0.000002335 -0.003721959 ------------------------------------------------------------------- Cartesian Forces: Max 0.004107164 RMS 0.001105509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003812545 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 7.56809 # 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 1.833555 1.414605 -0.109657 2 6 0 0.685775 0.713374 -0.458054 3 6 0 0.685646 -0.712959 -0.458770 4 6 0 1.833246 -1.414750 -0.110912 5 6 0 2.971101 -0.697796 0.292658 6 6 0 2.971269 0.697043 0.293230 7 1 0 1.841101 2.502611 -0.106553 8 1 0 1.840551 -2.502760 -0.108768 9 1 0 3.856052 -1.241555 0.621805 10 1 0 3.856367 1.240317 0.622784 11 6 0 -0.678537 -1.306120 -0.614007 12 1 0 -0.947721 -1.500520 -1.667849 13 6 0 -0.678328 1.306932 -0.612493 14 1 0 -0.947557 1.502651 -1.666078 15 1 0 -0.782115 2.287300 -0.115424 16 1 0 -0.782530 -2.287069 -0.118132 17 16 0 -1.648905 0.000043 0.136392 18 8 0 -1.414763 -0.000843 1.563018 19 8 0 -3.009271 0.000450 -0.341793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389426 0.000000 3 C 2.442561 1.426333 0.000000 4 C 2.829355 2.442562 1.389425 0.000000 5 C 2.432716 2.788850 2.405864 1.404139 0.000000 6 C 1.404139 2.405864 2.788850 2.432714 1.394839 7 H 1.088036 2.158634 3.434971 3.917371 3.417437 8 H 3.917371 3.434971 2.158632 1.088037 2.167298 9 H 3.417707 3.877951 3.390948 2.158382 1.089564 10 H 2.158382 3.390949 3.877953 3.417705 2.156145 11 C 3.737288 2.442135 1.495639 2.563974 3.809457 12 H 4.319885 3.005534 2.179452 3.188289 4.454787 13 C 2.563980 1.495640 2.442134 3.737264 4.261052 14 H 3.188226 2.179462 3.005640 4.320028 4.902499 15 H 2.757419 2.179298 3.357643 4.532693 4.812895 16 H 4.532810 3.357696 2.179312 2.757405 4.096863 17 S 3.766836 2.512555 2.512512 3.766719 4.675025 18 O 3.918279 3.001183 3.001076 3.918003 4.619023 19 O 5.050414 3.764989 3.764977 5.050354 6.054332 6 7 8 9 10 6 C 0.000000 7 H 2.167298 0.000000 8 H 3.417435 5.005371 0.000000 9 H 2.156146 4.313852 2.487291 0.000000 10 H 1.089564 2.487290 4.313851 2.481873 0.000000 11 C 4.261083 4.594836 2.834258 4.700415 5.345966 12 H 4.902407 5.122522 3.348086 5.327834 5.986522 13 C 3.809443 2.834280 4.594806 5.345922 4.700404 14 H 4.454783 3.347933 5.122702 5.986630 5.327794 15 H 4.096804 2.632052 5.461053 5.874429 4.812134 16 H 4.813019 5.461191 2.631951 4.812178 5.874587 17 S 4.675084 4.301396 4.301212 5.664075 5.664174 18 O 4.619165 4.433441 4.433005 5.496067 5.496302 19 O 6.054367 5.462807 5.462704 7.042994 7.043058 11 12 13 14 15 11 C 0.000000 12 H 1.104913 0.000000 13 C 2.613053 3.011334 0.000000 14 H 3.011382 3.003171 1.104912 0.000000 15 H 3.629323 4.096953 1.104070 1.745729 0.000000 16 H 1.104069 1.745729 3.629338 4.096993 4.574370 17 S 1.791863 2.449210 1.791873 2.449207 2.458919 18 O 2.642956 3.592445 2.643002 3.592469 2.907407 19 O 2.685805 2.874252 2.685791 2.874196 3.200180 16 17 18 19 16 H 0.000000 17 S 2.458916 0.000000 18 O 2.907373 1.445713 0.000000 19 O 3.200179 1.441963 2.484102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286539 0.7400451 0.6630458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5351124339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.880108881656E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000693708 -0.000052421 0.000045386 2 6 0.000180034 0.000004054 0.001759422 3 6 0.000180501 -0.000006939 0.001758937 4 6 0.000695763 0.000051904 0.000041696 5 6 0.001516956 -0.000006309 -0.002286259 6 6 0.001515519 0.000008431 -0.002283663 7 1 0.000054683 -0.000004581 0.000014264 8 1 0.000055003 0.000004524 0.000013707 9 1 0.000165988 0.000006752 -0.000357417 10 1 0.000165794 -0.000006357 -0.000356958 11 6 0.000266453 -0.000290574 0.002031195 12 1 0.000077457 -0.000149110 0.000193653 13 6 0.000266339 0.000287081 0.002029476 14 1 0.000077550 0.000148585 0.000193561 15 1 0.000026922 -0.000036136 0.000271396 16 1 0.000027006 0.000035852 0.000271794 17 16 -0.001991968 0.000000736 -0.000161057 18 8 -0.004215818 0.000002471 0.000409346 19 8 0.000242110 0.000002036 -0.003588478 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215818 RMS 0.001078437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003628994 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.81236 # 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 1.836813 1.414472 -0.109565 2 6 0 0.686595 0.713331 -0.449892 3 6 0 0.686468 -0.712929 -0.450611 4 6 0 1.836514 -1.414619 -0.110837 5 6 0 2.978252 -0.697761 0.281938 6 6 0 2.978414 0.697018 0.282522 7 1 0 1.844198 2.502489 -0.105917 8 1 0 1.843666 -2.502641 -0.108163 9 1 0 3.866369 -1.241590 0.602304 10 1 0 3.866670 1.240371 0.603307 11 6 0 -0.677205 -1.307380 -0.604442 12 1 0 -0.943590 -1.508771 -1.657776 13 6 0 -0.676996 1.308176 -0.602936 14 1 0 -0.943421 1.510874 -1.656008 15 1 0 -0.780563 2.285812 -0.100113 16 1 0 -0.780974 -2.285599 -0.102798 17 16 0 -1.652360 0.000044 0.136196 18 8 0 -1.429974 -0.000835 1.564663 19 8 0 -3.008413 0.000457 -0.354509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389397 0.000000 3 C 2.442425 1.426261 0.000000 4 C 2.829091 2.442426 1.389396 0.000000 5 C 2.432629 2.788987 2.406061 1.404180 0.000000 6 C 1.404181 2.406061 2.788987 2.432627 1.394779 7 H 1.088049 2.158576 3.434832 3.917119 3.417325 8 H 3.917119 3.434832 2.158575 1.088049 2.167269 9 H 3.417677 3.878118 3.391147 2.158430 1.089558 10 H 2.158430 3.391148 3.878120 3.417676 2.156136 11 C 3.738137 2.442767 1.495540 2.563968 3.810469 12 H 4.321220 3.009024 2.178922 3.182902 4.449840 13 C 2.563972 1.495541 2.442766 3.738115 4.262349 14 H 3.182842 2.178931 3.009123 4.321354 4.900329 15 H 2.758619 2.178897 3.356706 4.532372 4.814183 16 H 4.532480 3.356756 2.178910 2.758608 4.098906 17 S 3.772974 2.514554 2.514515 3.772868 4.685161 18 O 3.934213 3.008044 3.007945 3.933959 4.643657 19 O 5.053282 3.764355 3.764346 5.053230 6.060754 6 7 8 9 10 6 C 0.000000 7 H 2.167269 0.000000 8 H 3.417324 5.005131 0.000000 9 H 2.156137 4.313801 2.487236 0.000000 10 H 1.089558 2.487235 4.313801 2.481961 0.000000 11 C 4.262378 4.595770 2.833678 4.701556 5.347570 12 H 4.900242 5.125450 3.340341 5.321189 5.984053 13 C 3.810455 2.833696 4.595744 5.347530 4.701545 14 H 4.449837 3.340195 5.125620 5.984155 5.321152 15 H 4.098851 2.633695 5.460396 5.876217 4.815031 16 H 4.814299 5.460524 2.633604 4.815072 5.876364 17 S 4.685215 4.306595 4.306430 5.675850 5.675940 18 O 4.643788 4.447209 4.446808 5.524207 5.524422 19 O 6.060784 5.465327 5.465241 7.051298 7.051353 11 12 13 14 15 11 C 0.000000 12 H 1.105003 0.000000 13 C 2.615556 3.019760 0.000000 14 H 3.019804 3.019645 1.105002 0.000000 15 H 3.629884 4.105088 1.104232 1.745813 0.000000 16 H 1.104231 1.745813 3.629899 4.105125 4.571411 17 S 1.791320 2.448920 1.791329 2.448917 2.457764 18 O 2.641731 3.590899 2.641774 3.590922 2.902062 19 O 2.684667 2.870499 2.684651 2.870444 3.201700 16 17 18 19 16 H 0.000000 17 S 2.457762 0.000000 18 O 2.902030 1.445675 0.000000 19 O 3.201702 1.442107 2.484893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333767 0.7379673 0.6608505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4274530827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.885608379796E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000691298 -0.000051520 0.000005374 2 6 0.000204008 0.000001322 0.001664455 3 6 0.000204423 -0.000003934 0.001663995 4 6 0.000693081 0.000051089 0.000001951 5 6 0.001447404 -0.000007330 -0.002203179 6 6 0.001446143 0.000009334 -0.002200777 7 1 0.000055234 -0.000004461 0.000008597 8 1 0.000055510 0.000004415 0.000008078 9 1 0.000156514 0.000006326 -0.000341872 10 1 0.000156346 -0.000005956 -0.000341449 11 6 0.000273820 -0.000250422 0.001962054 12 1 0.000072697 -0.000136384 0.000186241 13 6 0.000273708 0.000247169 0.001960414 14 1 0.000072783 0.000135890 0.000186147 15 1 0.000027471 -0.000035031 0.000257605 16 1 0.000027553 0.000034769 0.000257980 17 16 -0.001902528 0.000000642 -0.000048365 18 8 -0.004258133 0.000002284 0.000445194 19 8 0.000302668 0.000001801 -0.003472443 ------------------------------------------------------------------- Cartesian Forces: Max 0.004258133 RMS 0.001051988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003527556 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.05664 # 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 1.840139 1.414336 -0.109647 2 6 0 0.687533 0.713278 -0.441929 3 6 0 0.687408 -0.712888 -0.442650 4 6 0 1.839849 -1.414485 -0.110935 5 6 0 2.985264 -0.697733 0.271302 6 6 0 2.985420 0.696999 0.271898 7 1 0 1.847399 2.502364 -0.105568 8 1 0 1.846882 -2.502518 -0.107843 9 1 0 3.876385 -1.241627 0.583081 10 1 0 3.876675 1.240426 0.584107 11 6 0 -0.675811 -1.308518 -0.594908 12 1 0 -0.939587 -1.516633 -1.647701 13 6 0 -0.675602 1.309298 -0.593409 14 1 0 -0.939412 1.518708 -1.645936 15 1 0 -0.778935 2.284274 -0.085072 16 1 0 -0.779341 -2.284078 -0.087736 17 16 0 -1.655749 0.000045 0.136167 18 8 0 -1.445687 -0.000826 1.566454 19 8 0 -3.007317 0.000463 -0.367189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389386 0.000000 3 C 2.442286 1.426167 0.000000 4 C 2.828820 2.442286 1.389385 0.000000 5 C 2.432543 2.789125 2.406263 1.404213 0.000000 6 C 1.404214 2.406262 2.789125 2.432541 1.394732 7 H 1.088060 2.158531 3.434683 3.916860 3.417219 8 H 3.916860 3.434683 2.158530 1.088061 2.167237 9 H 3.417646 3.878283 3.391351 2.158476 1.089552 10 H 2.158476 3.391351 3.878285 3.417645 2.156135 11 C 3.738906 2.443311 1.495434 2.563982 3.811410 12 H 4.322391 3.012293 2.178363 3.177632 4.444955 13 C 2.563984 1.495435 2.443310 3.738886 4.263548 14 H 3.177576 2.178372 3.012386 4.322516 4.898112 15 H 2.759881 2.178509 3.355742 4.532053 4.815450 16 H 4.532154 3.355789 2.178521 2.759871 4.100933 17 S 3.779137 2.516718 2.516683 3.779042 4.695121 18 O 3.950779 3.015655 3.015564 3.950545 4.668664 19 O 5.056006 3.763723 3.763717 5.055963 6.066810 6 7 8 9 10 6 C 0.000000 7 H 2.167237 0.000000 8 H 3.417218 5.004883 0.000000 9 H 2.156136 4.313756 2.487188 0.000000 10 H 1.089552 2.487188 4.313756 2.482053 0.000000 11 C 4.263574 4.596614 2.833169 4.702618 5.349049 12 H 4.898031 5.128138 3.332798 5.314659 5.981532 13 C 3.811398 2.833184 4.596591 5.349013 4.702608 14 H 4.444953 3.332661 5.128297 5.981628 5.314624 15 H 4.100882 2.635452 5.459744 5.877959 4.817896 16 H 4.815557 5.459863 2.635369 4.817934 5.878094 17 S 4.695170 4.311853 4.311704 5.687354 5.687435 18 O 4.668784 4.461617 4.461249 5.552572 5.552770 19 O 6.066836 5.467744 5.467671 7.059119 7.059166 11 12 13 14 15 11 C 0.000000 12 H 1.105107 0.000000 13 C 2.617817 3.027723 0.000000 14 H 3.027764 3.035342 1.105107 0.000000 15 H 3.630251 4.112725 1.104383 1.745892 0.000000 16 H 1.104382 1.745893 3.630264 4.112760 4.568352 17 S 1.790834 2.448547 1.790841 2.448544 2.456715 18 O 2.640881 3.589512 2.640922 3.589533 2.897202 19 O 2.683507 2.866496 2.683490 2.866443 3.203290 16 17 18 19 16 H 0.000000 17 S 2.456713 0.000000 18 O 2.897171 1.445631 0.000000 19 O 3.203295 1.442256 2.485491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378278 0.7358719 0.6586855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3173258585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.890954178327E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000681722 -0.000050566 -0.000027807 2 6 0.000218992 -0.000000671 0.001581753 3 6 0.000219360 -0.000001722 0.001581319 4 6 0.000683279 0.000050207 -0.000030975 5 6 0.001377996 -0.000008135 -0.002126023 6 6 0.001376885 0.000010042 -0.002123805 7 1 0.000055044 -0.000004344 0.000003805 8 1 0.000055284 0.000004307 0.000003325 9 1 0.000147447 0.000005967 -0.000327670 10 1 0.000147301 -0.000005619 -0.000327281 11 6 0.000276655 -0.000223402 0.001907236 12 1 0.000068382 -0.000127715 0.000181075 13 6 0.000276551 0.000220346 0.001905704 14 1 0.000068463 0.000127252 0.000180987 15 1 0.000028015 -0.000034572 0.000247619 16 1 0.000028093 0.000034327 0.000247970 17 16 -0.001815937 0.000000557 0.000032868 18 8 -0.004253713 0.000002127 0.000457536 19 8 0.000360181 0.000001614 -0.003367637 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253713 RMS 0.001025587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003482453 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30093 # 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 1.843502 1.414197 -0.109881 2 6 0 0.688558 0.713217 -0.434133 3 6 0 0.688435 -0.712838 -0.434857 4 6 0 1.843220 -1.414348 -0.111185 5 6 0 2.992126 -0.697709 0.260741 6 6 0 2.992277 0.696985 0.261347 7 1 0 1.850666 2.502236 -0.105470 8 1 0 1.850163 -2.502392 -0.107773 9 1 0 3.886103 -1.241665 0.564102 10 1 0 3.886383 1.240482 0.565150 11 6 0 -0.674371 -1.309578 -0.585358 12 1 0 -0.935706 -1.524279 -1.637558 13 6 0 -0.674163 1.310343 -0.583868 14 1 0 -0.935527 1.526328 -1.635796 15 1 0 -0.777230 2.282678 -0.070137 16 1 0 -0.777633 -2.282499 -0.072781 17 16 0 -1.659072 0.000046 0.136264 18 8 0 -1.461763 -0.000819 1.568320 19 8 0 -3.005983 0.000469 -0.379848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389392 0.000000 3 C 2.442145 1.426055 0.000000 4 C 2.828546 2.442145 1.389391 0.000000 5 C 2.432457 2.789263 2.406466 1.404238 0.000000 6 C 1.404238 2.406465 2.789263 2.432456 1.394695 7 H 1.088072 2.158496 3.434528 3.916595 3.417118 8 H 3.916596 3.434528 2.158495 1.088072 2.167201 9 H 3.417613 3.878445 3.391557 2.158519 1.089547 10 H 2.158519 3.391557 3.878447 3.417612 2.156142 11 C 3.739615 2.443797 1.495322 2.563997 3.812279 12 H 4.323475 3.015435 2.177788 3.172433 4.440115 13 C 2.563999 1.495323 2.443796 3.739597 4.264659 14 H 3.172380 2.177796 3.015522 4.323592 4.895881 15 H 2.761174 2.178127 3.354745 4.531716 4.816663 16 H 4.531809 3.354789 2.178139 2.761165 4.102911 17 S 3.785292 2.518994 2.518962 3.785206 4.704891 18 O 3.967796 3.023829 3.023745 3.967582 4.693883 19 O 5.058559 3.763056 3.763051 5.058523 6.072488 6 7 8 9 10 6 C 0.000000 7 H 2.167201 0.000000 8 H 3.417117 5.004629 0.000000 9 H 2.156143 4.313714 2.487147 0.000000 10 H 1.089547 2.487147 4.313714 2.482148 0.000000 11 C 4.264682 4.597394 2.832697 4.703595 5.350417 12 H 4.895805 5.130690 3.325360 5.308204 5.978994 13 C 3.812267 2.832708 4.597373 5.350384 4.703584 14 H 4.440113 3.325231 5.130839 5.979085 5.308172 15 H 4.102863 2.637289 5.459077 5.879621 4.820690 16 H 4.816761 5.459187 2.637213 4.820725 5.879745 17 S 4.704935 4.317134 4.316999 5.698584 5.698657 18 O 4.693993 4.476499 4.476160 5.581024 5.581204 19 O 6.072510 5.470024 5.469963 7.066456 7.066496 11 12 13 14 15 11 C 0.000000 12 H 1.105222 0.000000 13 C 2.619921 3.035416 0.000000 14 H 3.035454 3.050607 1.105221 0.000000 15 H 3.630473 4.120054 1.104526 1.745970 0.000000 16 H 1.104525 1.745970 3.630486 4.120086 4.565179 17 S 1.790388 2.448115 1.790395 2.448112 2.455739 18 O 2.640296 3.588219 2.640335 3.588239 2.892661 19 O 2.682325 2.862295 2.682308 2.862244 3.204955 16 17 18 19 16 H 0.000000 17 S 2.455738 0.000000 18 O 2.892630 1.445584 0.000000 19 O 3.204962 1.442408 2.485956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420447 0.7337791 0.6565568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2061325284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.896152487734E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667109 -0.000049613 -0.000054901 2 6 0.000227696 -0.000002091 0.001508412 3 6 0.000228027 -0.000000123 0.001508000 4 6 0.000668470 0.000049315 -0.000057827 5 6 0.001309838 -0.000008770 -0.002053898 6 6 0.001308858 0.000010599 -0.002051856 7 1 0.000054300 -0.000004237 -0.000000146 8 1 0.000054508 0.000004206 -0.000000590 9 1 0.000138795 0.000005668 -0.000314630 10 1 0.000138668 -0.000005337 -0.000314273 11 6 0.000276331 -0.000205068 0.001861472 12 1 0.000064458 -0.000121711 0.000177352 13 6 0.000276235 0.000202181 0.001860061 14 1 0.000064536 0.000121275 0.000177272 15 1 0.000028486 -0.000034547 0.000240090 16 1 0.000028560 0.000034314 0.000240416 17 16 -0.001732394 0.000000485 0.000091260 18 8 -0.004216692 0.000001990 0.000453640 19 8 0.000414210 0.000001465 -0.003269854 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216692 RMS 0.000999089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003478100 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.54521 # 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 1.846879 1.414057 -0.110247 2 6 0 0.689646 0.713149 -0.426477 3 6 0 0.689524 -0.712781 -0.427203 4 6 0 1.846603 -1.414210 -0.111565 5 6 0 2.998831 -0.697691 0.250243 6 6 0 2.998977 0.696976 0.250859 7 1 0 1.853970 2.502107 -0.105590 8 1 0 1.853481 -2.502264 -0.107919 9 1 0 3.895531 -1.241704 0.545336 10 1 0 3.895801 1.240539 0.546405 11 6 0 -0.672899 -1.310590 -0.575763 12 1 0 -0.931942 -1.531826 -1.627302 13 6 0 -0.672692 1.311340 -0.574279 14 1 0 -0.931757 1.533849 -1.625544 15 1 0 -0.775454 2.281019 -0.055198 16 1 0 -0.775852 -2.280857 -0.057821 17 16 0 -1.662327 0.000047 0.136459 18 8 0 -1.478103 -0.000811 1.570209 19 8 0 -3.004411 0.000475 -0.392497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389411 0.000000 3 C 2.442002 1.425930 0.000000 4 C 2.828267 2.442002 1.389410 0.000000 5 C 2.432371 2.789400 2.406670 1.404255 0.000000 6 C 1.404255 2.406669 2.789401 2.432370 1.394667 7 H 1.088082 2.158469 3.434367 3.916328 3.417020 8 H 3.916328 3.434366 2.158469 1.088083 2.167162 9 H 3.417577 3.878604 3.391765 2.158560 1.089541 10 H 2.158560 3.391765 3.878606 3.417576 2.156154 11 C 3.740279 2.444245 1.495206 2.564002 3.813074 12 H 4.324527 3.018516 2.177206 3.167271 4.435305 13 C 2.564003 1.495206 2.444245 3.740264 4.265691 14 H 3.167222 2.177213 3.018596 4.324635 4.893656 15 H 2.762478 2.177747 3.353713 4.531344 4.817804 16 H 4.531430 3.353753 2.177758 2.762470 4.104820 17 S 3.791413 2.521346 2.521317 3.791336 4.714464 18 O 3.985134 3.032430 3.032352 3.984938 4.719204 19 O 5.060918 3.762328 3.762325 5.060888 6.077784 6 7 8 9 10 6 C 0.000000 7 H 2.167162 0.000000 8 H 3.417020 5.004372 0.000000 9 H 2.156155 4.313675 2.487112 0.000000 10 H 1.089541 2.487112 4.313674 2.482242 0.000000 11 C 4.265712 4.598128 2.832236 4.704483 5.351685 12 H 4.893585 5.133179 3.317959 5.301794 5.976463 13 C 3.813063 2.832245 4.598110 5.351657 4.704473 14 H 4.435303 3.317839 5.133317 5.976548 5.301765 15 H 4.104777 2.639184 5.458377 5.881183 4.823396 16 H 4.817895 5.458478 2.639114 4.823428 5.881297 17 S 4.714504 4.322411 4.322289 5.709545 5.709611 18 O 4.719305 4.491727 4.491417 5.609467 5.609632 19 O 6.077803 5.472143 5.472093 7.073311 7.073346 11 12 13 14 15 11 C 0.000000 12 H 1.105344 0.000000 13 C 2.621931 3.042970 0.000000 14 H 3.043006 3.065676 1.105343 0.000000 15 H 3.630587 4.127202 1.104664 1.746047 0.000000 16 H 1.104663 1.746047 3.630599 4.127232 4.561877 17 S 1.789971 2.447643 1.789977 2.447639 2.454814 18 O 2.639899 3.586973 2.639935 3.586992 2.888324 19 O 2.681124 2.857940 2.681106 2.857890 3.206697 16 17 18 19 16 H 0.000000 17 S 2.454812 0.000000 18 O 2.888294 1.445537 0.000000 19 O 3.206705 1.442562 2.486329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460570 0.7317025 0.6544679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0948480249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.901207433208E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000649053 -0.000048671 -0.000076748 2 6 0.000232012 -0.000003085 0.001442347 3 6 0.000232305 0.000001022 0.001441959 4 6 0.000650248 0.000048425 -0.000079442 5 6 0.001243564 -0.000009291 -0.001986021 6 6 0.001242701 0.000011054 -0.001984142 7 1 0.000053150 -0.000004137 -0.000003345 8 1 0.000053332 0.000004113 -0.000003753 9 1 0.000130553 0.000005421 -0.000302579 10 1 0.000130443 -0.000005105 -0.000302252 11 6 0.000273812 -0.000192388 0.001821223 12 1 0.000060882 -0.000117413 0.000174527 13 6 0.000273725 0.000189648 0.001819935 14 1 0.000060954 0.000117002 0.000174457 15 1 0.000028849 -0.000034810 0.000234094 16 1 0.000028919 0.000034586 0.000234395 17 16 -0.001651949 0.000000423 0.000133067 18 8 -0.004157090 0.000001864 0.000438646 19 8 0.000464538 0.000001343 -0.003176367 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157090 RMS 0.000972520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003504888 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.78950 # 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 1.850252 1.413916 -0.110727 2 6 0 0.690780 0.713076 -0.418939 3 6 0 0.690659 -0.712719 -0.419667 4 6 0 1.849982 -1.414070 -0.112059 5 6 0 3.005377 -0.697676 0.239798 6 6 0 3.005519 0.696971 0.240424 7 1 0 1.857290 2.501976 -0.105895 8 1 0 1.856811 -2.502135 -0.108249 9 1 0 3.904677 -1.241742 0.526751 10 1 0 3.904939 1.240595 0.527840 11 6 0 -0.671403 -1.311574 -0.566101 12 1 0 -0.928285 -1.539355 -1.616906 13 6 0 -0.671195 1.312311 -0.564623 14 1 0 -0.928095 1.541353 -1.615149 15 1 0 -0.773610 2.279291 -0.040179 16 1 0 -0.774004 -2.279144 -0.042784 17 16 0 -1.665514 0.000048 0.136729 18 8 0 -1.494638 -0.000804 1.572083 19 8 0 -3.002603 0.000480 -0.405141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389442 0.000000 3 C 2.441859 1.425794 0.000000 4 C 2.827986 2.441858 1.389441 0.000000 5 C 2.432284 2.789537 2.406874 1.404265 0.000000 6 C 1.404265 2.406873 2.789538 2.432283 1.394647 7 H 1.088093 2.158450 3.434201 3.916057 3.416926 8 H 3.916057 3.434201 2.158449 1.088093 2.167121 9 H 3.417538 3.878760 3.391974 2.158598 1.089537 10 H 2.158598 3.391974 3.878762 3.417537 2.156171 11 C 3.740910 2.444669 1.495087 2.563989 3.813798 12 H 4.325581 3.021578 2.176623 3.162124 4.430516 13 C 2.563990 1.495086 2.444668 3.740896 4.266653 14 H 3.162078 2.176630 3.021652 4.325681 4.891451 15 H 2.763784 2.177367 3.352643 4.530928 4.818865 16 H 4.531008 3.352680 2.177377 2.763776 4.106655 17 S 3.797482 2.523747 2.523721 3.797412 4.723841 18 O 4.002695 3.041356 3.041285 4.002516 4.744550 19 O 5.063071 3.761524 3.761523 5.063046 6.082697 6 7 8 9 10 6 C 0.000000 7 H 2.167121 0.000000 8 H 3.416925 5.004111 0.000000 9 H 2.156172 4.313637 2.487081 0.000000 10 H 1.089537 2.487081 4.313637 2.482337 0.000000 11 C 4.266672 4.598830 2.831771 4.705285 5.352866 12 H 4.891384 5.135652 3.310551 5.295409 5.973952 13 C 3.813788 2.831779 4.598814 5.352840 4.705276 14 H 4.430514 3.310440 5.135781 5.974031 5.295382 15 H 4.106616 2.641124 5.457635 5.882640 4.826008 16 H 4.818948 5.457728 2.641060 4.826037 5.882744 17 S 4.723877 4.327662 4.327552 5.720244 5.720304 18 O 4.744641 4.507209 4.506926 5.637841 5.637991 19 O 6.082713 5.474083 5.474042 7.079694 7.079723 11 12 13 14 15 11 C 0.000000 12 H 1.105470 0.000000 13 C 2.623885 3.050473 0.000000 14 H 3.050506 3.080708 1.105469 0.000000 15 H 3.630613 4.134252 1.104799 1.746124 0.000000 16 H 1.104798 1.746124 3.630624 4.134281 4.558436 17 S 1.789575 2.447142 1.789581 2.447138 2.453923 18 O 2.639633 3.585742 2.639667 3.585759 2.884112 19 O 2.679905 2.853465 2.679888 2.853418 3.208518 16 17 18 19 16 H 0.000000 17 S 2.453922 0.000000 18 O 2.884084 1.445490 0.000000 19 O 3.208527 1.442716 2.486639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4498877 0.7296510 0.6524208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9841482912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.906122090637E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000628693 -0.000047743 -0.000094170 2 6 0.000233269 -0.000003735 0.001382044 3 6 0.000233532 0.000001803 0.001381677 4 6 0.000629743 0.000047540 -0.000096647 5 6 0.001179530 -0.000009704 -0.001921708 6 6 0.001178767 0.000011410 -0.001919985 7 1 0.000051714 -0.000004045 -0.000005898 8 1 0.000051873 0.000004026 -0.000006274 9 1 0.000122708 0.000005216 -0.000291363 10 1 0.000122613 -0.000004913 -0.000291064 11 6 0.000269772 -0.000183317 0.001784167 12 1 0.000057611 -0.000114172 0.000172235 13 6 0.000269694 0.000180706 0.001783000 14 1 0.000057679 0.000113786 0.000172177 15 1 0.000029091 -0.000035260 0.000229012 16 1 0.000029156 0.000035042 0.000229290 17 16 -0.001574584 0.000000368 0.000162796 18 8 -0.004081962 0.000001747 0.000416173 19 8 0.000511103 0.000001245 -0.003085462 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081962 RMS 0.000945962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003554511 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.03380 # 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 1.853609 1.413774 -0.111304 2 6 0 0.691949 0.712998 -0.411502 3 6 0 0.691829 -0.712651 -0.412231 4 6 0 1.853345 -1.413929 -0.112649 5 6 0 3.011766 -0.697665 0.229398 6 6 0 3.011904 0.696968 0.230033 7 1 0 1.860606 2.501844 -0.106358 8 1 0 1.860138 -2.502004 -0.108735 9 1 0 3.913553 -1.241781 0.508322 10 1 0 3.913807 1.240651 0.509429 11 6 0 -0.669888 -1.312544 -0.556360 12 1 0 -0.924727 -1.546915 -1.606349 13 6 0 -0.669681 1.313266 -0.554889 14 1 0 -0.924533 1.548889 -1.604594 15 1 0 -0.771703 2.277488 -0.025035 16 1 0 -0.772093 -2.277357 -0.027622 17 16 0 -1.668635 0.000049 0.137057 18 8 0 -1.511316 -0.000797 1.573914 19 8 0 -3.000563 0.000485 -0.417780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389482 0.000000 3 C 2.441715 1.425650 0.000000 4 C 2.827703 2.441715 1.389481 0.000000 5 C 2.432197 2.789673 2.407077 1.404268 0.000000 6 C 1.404268 2.407077 2.789674 2.432196 1.394633 7 H 1.088103 2.158435 3.434032 3.915784 3.416834 8 H 3.915784 3.434032 2.158435 1.088104 2.167076 9 H 3.417496 3.878914 3.392182 2.158633 1.089532 10 H 2.158633 3.392182 3.878916 3.417496 2.156192 11 C 3.741513 2.445078 1.494964 2.563954 3.814455 12 H 4.326660 3.024650 2.176044 3.156977 4.425739 13 C 2.563954 1.494964 2.445077 3.741501 4.267552 14 H 3.156935 2.176050 3.024718 4.326753 4.889272 15 H 2.765086 2.176984 3.351534 4.530464 4.819845 16 H 4.530537 3.351568 2.176993 2.765079 4.108416 17 S 3.803486 2.526177 2.526153 3.803423 4.733021 18 O 4.020410 3.050534 3.050469 4.020246 4.769866 19 O 5.065007 3.760632 3.760632 5.064986 6.087228 6 7 8 9 10 6 C 0.000000 7 H 2.167076 0.000000 8 H 3.416834 5.003848 0.000000 9 H 2.156192 4.313600 2.487053 0.000000 10 H 1.089532 2.487053 4.313600 2.482432 0.000000 11 C 4.267569 4.599506 2.831292 4.706005 5.353967 12 H 4.889210 5.138142 3.303107 5.289035 5.971469 13 C 3.814446 2.831299 4.599492 5.353944 4.705997 14 H 4.425738 3.303004 5.138261 5.971543 5.289010 15 H 4.108380 2.643104 5.456843 5.883990 4.828528 16 H 4.819921 5.456929 2.643046 4.828554 5.884086 17 S 4.733053 4.332872 4.332773 5.730690 5.730743 18 O 4.769950 4.522874 4.522616 5.666104 5.666241 19 O 6.087242 5.475833 5.475799 7.085611 7.085636 11 12 13 14 15 11 C 0.000000 12 H 1.105599 0.000000 13 C 2.625811 3.057982 0.000000 14 H 3.058012 3.095805 1.105599 0.000000 15 H 3.630565 4.141259 1.104933 1.746201 0.000000 16 H 1.104932 1.746202 3.630575 4.141285 4.554846 17 S 1.789196 2.446622 1.789200 2.446619 2.453057 18 O 2.639460 3.584500 2.639491 3.584516 2.879974 19 O 2.678674 2.848901 2.678657 2.848857 3.210422 16 17 18 19 16 H 0.000000 17 S 2.453056 0.000000 18 O 2.879947 1.445444 0.000000 19 O 3.210431 1.442870 2.486906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535551 0.7276306 0.6504165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8745005013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.910898999106E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000606873 -0.000046825 -0.000107912 2 6 0.000232388 -0.000004122 0.001326370 3 6 0.000232622 0.000002305 0.001326028 4 6 0.000607796 0.000046660 -0.000110184 5 6 0.001117888 -0.000010035 -0.001860394 6 6 0.001117213 0.000011690 -0.001858813 7 1 0.000050082 -0.000003959 -0.000007911 8 1 0.000050221 0.000003944 -0.000008256 9 1 0.000115242 0.000005045 -0.000280852 10 1 0.000115159 -0.000004755 -0.000280578 11 6 0.000264679 -0.000176492 0.001748813 12 1 0.000054610 -0.000111562 0.000170241 13 6 0.000264612 0.000173999 0.001747763 14 1 0.000054674 0.000111197 0.000170194 15 1 0.000029210 -0.000035826 0.000224443 16 1 0.000029270 0.000035614 0.000224698 17 16 -0.001500235 0.000000320 0.000183696 18 8 -0.003996245 0.000001637 0.000388768 19 8 0.000553941 0.000001164 -0.002996113 ------------------------------------------------------------------- Cartesian Forces: Max 0.003996245 RMS 0.000919504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003626296 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.27809 # 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 1.856939 1.413631 -0.111966 2 6 0 0.693143 0.712917 -0.404151 3 6 0 0.693025 -0.712580 -0.404882 4 6 0 1.856681 -1.413787 -0.113323 5 6 0 3.017998 -0.697656 0.219033 6 6 0 3.018133 0.696969 0.219677 7 1 0 1.863908 2.501711 -0.106953 8 1 0 1.863449 -2.501872 -0.109353 9 1 0 3.922168 -1.241819 0.490024 10 1 0 3.922414 1.240706 0.491148 11 6 0 -0.668360 -1.313508 -0.546533 12 1 0 -0.921261 -1.554540 -1.595620 13 6 0 -0.668154 1.314216 -0.545068 14 1 0 -0.921062 1.556491 -1.593867 15 1 0 -0.769739 2.275606 -0.009737 16 1 0 -0.770126 -2.275492 -0.012307 17 16 0 -1.671691 0.000049 0.137430 18 8 0 -1.528102 -0.000791 1.575681 19 8 0 -2.998292 0.000490 -0.430414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389530 0.000000 3 C 2.441572 1.425498 0.000000 4 C 2.827419 2.441572 1.389530 0.000000 5 C 2.432109 2.789808 2.407280 1.404265 0.000000 6 C 1.404266 2.407279 2.789809 2.432108 1.394625 7 H 1.088114 2.158425 3.433861 3.915510 3.416745 8 H 3.915510 3.433860 2.158425 1.088114 2.167029 9 H 3.417452 3.879065 3.392391 2.158665 1.089528 10 H 2.158665 3.392391 3.879066 3.417451 2.156215 11 C 3.742095 2.445478 1.494840 2.563895 3.815049 12 H 4.327779 3.027749 2.175470 3.151821 4.420970 13 C 2.563895 1.494840 2.445478 3.742084 4.268395 14 H 3.151782 2.175476 3.027812 4.327865 4.887124 15 H 2.766386 2.176598 3.350384 4.529948 4.820744 16 H 4.530015 3.350416 2.176607 2.766379 4.110105 17 S 3.809415 2.528622 2.528601 3.809359 4.742007 18 O 4.038223 3.059909 3.059850 4.038075 4.795116 19 O 5.066719 3.759645 3.759646 5.066703 6.091382 6 7 8 9 10 6 C 0.000000 7 H 2.167030 0.000000 8 H 3.416744 5.003584 0.000000 9 H 2.156216 4.313564 2.487028 0.000000 10 H 1.089528 2.487028 4.313564 2.482525 0.000000 11 C 4.268410 4.600164 2.830794 4.706648 5.354998 12 H 4.887067 5.140668 3.295609 5.282661 5.969019 13 C 3.815041 2.830799 4.600151 5.354977 4.706640 14 H 4.420970 3.295514 5.140778 5.969088 5.282639 15 H 4.110073 2.645121 5.455997 5.885238 4.830963 16 H 4.820814 5.456075 2.645068 4.830987 5.885325 17 S 4.742036 4.338028 4.337940 5.740889 5.740937 18 O 4.795192 4.538667 4.538432 5.694229 5.694353 19 O 6.091393 5.477382 5.477355 7.091071 7.091092 11 12 13 14 15 11 C 0.000000 12 H 1.105730 0.000000 13 C 2.627724 3.065532 0.000000 14 H 3.065560 3.111032 1.105730 0.000000 15 H 3.630450 4.148253 1.105065 1.746279 0.000000 16 H 1.105064 1.746280 3.630459 4.148277 4.551099 17 S 1.788829 2.446090 1.788833 2.446087 2.452210 18 O 2.639352 3.583232 2.639381 3.583247 2.875873 19 O 2.677434 2.844272 2.677417 2.844230 3.212409 16 17 18 19 16 H 0.000000 17 S 2.452209 0.000000 18 O 2.875848 1.445401 0.000000 19 O 3.212418 1.443024 2.487142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570737 0.7256452 0.6484554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7662266921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.915540415309E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000584209 -0.000045916 -0.000118621 2 6 0.000230001 -0.000004316 0.001274467 3 6 0.000230211 0.000002600 0.001274147 4 6 0.000585018 0.000045785 -0.000120699 5 6 0.001058673 -0.000010306 -0.001801609 6 6 0.001058078 0.000011916 -0.001800162 7 1 0.000048320 -0.000003877 -0.000009478 8 1 0.000048442 0.000003866 -0.000009794 9 1 0.000108133 0.000004903 -0.000270931 10 1 0.000108062 -0.000004623 -0.000270682 11 6 0.000258865 -0.000171026 0.001714241 12 1 0.000051845 -0.000109302 0.000168392 13 6 0.000258806 0.000168639 0.001713301 14 1 0.000051905 0.000108958 0.000168356 15 1 0.000029214 -0.000036460 0.000220127 16 1 0.000029270 0.000036252 0.000220362 17 16 -0.001428805 0.000000278 0.000198103 18 8 -0.003903393 0.000001532 0.000358222 19 8 0.000593146 0.000001098 -0.002907741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903393 RMS 0.000893222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003715432 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.52238 # 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 1.860237 1.413488 -0.112701 2 6 0 0.694356 0.712834 -0.396876 3 6 0 0.694239 -0.712506 -0.397608 4 6 0 1.859983 -1.413645 -0.114070 5 6 0 3.024076 -0.697650 0.208697 6 6 0 3.024207 0.696972 0.209349 7 1 0 1.867183 2.501578 -0.107661 8 1 0 1.866733 -2.501740 -0.110082 9 1 0 3.930530 -1.241856 0.471839 10 1 0 3.930770 1.240761 0.472980 11 6 0 -0.666822 -1.314470 -0.536617 12 1 0 -0.917879 -1.562250 -1.584715 13 6 0 -0.666616 1.315165 -0.535157 14 1 0 -0.917676 1.564177 -1.582961 15 1 0 -0.767723 2.273642 0.005731 16 1 0 -0.768107 -2.273544 0.003177 17 16 0 -1.674681 0.000050 0.137840 18 8 0 -1.544968 -0.000784 1.577368 19 8 0 -2.995793 0.000494 -0.443040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389586 0.000000 3 C 2.441430 1.425341 0.000000 4 C 2.827133 2.441429 1.389586 0.000000 5 C 2.432020 2.789942 2.407481 1.404257 0.000000 6 C 1.404257 2.407481 2.789943 2.432020 1.394622 7 H 1.088124 2.158419 3.433687 3.915235 3.416657 8 H 3.915235 3.433687 2.158419 1.088124 2.166980 9 H 3.417405 3.879214 3.392599 2.158695 1.089524 10 H 2.158695 3.392599 3.879215 3.417404 2.156241 11 C 3.742659 2.445874 1.494715 2.563811 3.815585 12 H 4.328946 3.030886 2.174904 3.146649 4.416205 13 C 2.563811 1.494714 2.445874 3.742649 4.269186 14 H 3.146613 2.174910 3.030944 4.329025 4.885009 15 H 2.767682 2.176210 3.349194 4.529379 4.821567 16 H 4.529440 3.349223 2.176217 2.767676 4.111730 17 S 3.815263 2.531071 2.531052 3.815212 4.750802 18 O 4.056097 3.069440 3.069386 4.055962 4.820274 19 O 5.068205 3.758558 3.758559 5.068192 6.095160 6 7 8 9 10 6 C 0.000000 7 H 2.166980 0.000000 8 H 3.416657 5.003319 0.000000 9 H 2.156242 4.313528 2.487005 0.000000 10 H 1.089524 2.487005 4.313528 2.482618 0.000000 11 C 4.269200 4.600806 2.830273 4.707218 5.355964 12 H 4.884956 5.143244 3.288046 5.276280 5.966605 13 C 3.815578 2.830277 4.600795 5.355946 4.707211 14 H 4.416205 3.287958 5.143344 5.966668 5.276260 15 H 4.111701 2.647176 5.455094 5.886388 4.833322 16 H 4.821630 5.455166 2.647127 4.833343 5.886467 17 S 4.750828 4.343123 4.343044 5.750850 5.750893 18 O 4.820342 4.554549 4.554335 5.722196 5.722308 19 O 6.095169 5.478725 5.478704 7.096082 7.096099 11 12 13 14 15 11 C 0.000000 12 H 1.105863 0.000000 13 C 2.629635 3.073145 0.000000 14 H 3.073170 3.126427 1.105862 0.000000 15 H 3.630271 4.155253 1.105197 1.746359 0.000000 16 H 1.105197 1.746359 3.630281 4.155275 4.547187 17 S 1.788473 2.445552 1.788476 2.445549 2.451377 18 O 2.639289 3.581924 2.639316 3.581938 2.871788 19 O 2.676190 2.839598 2.676174 2.839559 3.214481 16 17 18 19 16 H 0.000000 17 S 2.451376 0.000000 18 O 2.871764 1.445361 0.000000 19 O 3.214490 1.443176 2.487357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604549 0.7236972 0.6465376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6595481421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.920048444055E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000561139 -0.000045017 -0.000126842 2 6 0.000226552 -0.000004368 0.001225672 3 6 0.000226739 0.000002745 0.001225377 4 6 0.000561850 0.000044916 -0.000128741 5 6 0.001001848 -0.000010539 -0.001744971 6 6 0.001001321 0.000012107 -0.001743647 7 1 0.000046479 -0.000003799 -0.000010682 8 1 0.000046587 0.000003790 -0.000010971 9 1 0.000101361 0.000004783 -0.000261510 10 1 0.000101300 -0.000004513 -0.000261282 11 6 0.000252558 -0.000166342 0.001679899 12 1 0.000049287 -0.000107218 0.000166591 13 6 0.000252509 0.000164054 0.001679060 14 1 0.000049342 0.000106892 0.000166566 15 1 0.000029114 -0.000037129 0.000215907 16 1 0.000029165 0.000036925 0.000216123 17 16 -0.001360185 0.000000240 0.000207695 18 8 -0.003805822 0.000001431 0.000325811 19 8 0.000628857 0.000001042 -0.002820054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805822 RMS 0.000867178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003820009 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.76667 # 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 1.863497 1.413345 -0.113500 2 6 0 0.695584 0.712749 -0.389666 3 6 0 0.695468 -0.712430 -0.390400 4 6 0 1.863247 -1.413502 -0.114880 5 6 0 3.030001 -0.697646 0.198386 6 6 0 3.030130 0.696977 0.199046 7 1 0 1.870425 2.501445 -0.108466 8 1 0 1.869983 -2.501608 -0.110906 9 1 0 3.938647 -1.241893 0.453751 10 1 0 3.938882 1.240815 0.454907 11 6 0 -0.665277 -1.315434 -0.526611 12 1 0 -0.914576 -1.570054 -1.573628 13 6 0 -0.665071 1.316115 -0.525155 14 1 0 -0.914368 1.571960 -1.571874 15 1 0 -0.765660 2.271593 0.021377 16 1 0 -0.766040 -2.271511 0.018838 17 16 0 -1.677609 0.000050 0.138278 18 8 0 -1.561893 -0.000778 1.578963 19 8 0 -2.993068 0.000499 -0.455654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389648 0.000000 3 C 2.441288 1.425179 0.000000 4 C 2.826848 2.441288 1.389648 0.000000 5 C 2.431931 2.790075 2.407682 1.404244 0.000000 6 C 1.404244 2.407682 2.790076 2.431931 1.394623 7 H 1.088134 2.158416 3.433512 3.914959 3.416571 8 H 3.914959 3.433512 2.158416 1.088134 2.166929 9 H 3.417355 3.879360 3.392807 2.158721 1.089521 10 H 2.158721 3.392807 3.879362 3.417355 2.156269 11 C 3.743206 2.446267 1.494588 2.563703 3.816066 12 H 4.330165 3.034068 2.174347 3.141457 4.411441 13 C 2.563703 1.494588 2.446267 3.743198 4.269930 14 H 3.141425 2.174353 3.034121 4.330238 4.882927 15 H 2.768979 2.175818 3.347962 4.528757 4.822318 16 H 4.528813 3.347989 2.175825 2.768973 4.113298 17 S 3.821024 2.533517 2.533500 3.820979 4.759410 18 O 4.074000 3.079095 3.079045 4.073878 4.845318 19 O 5.069460 3.757368 3.757369 5.069450 6.098568 6 7 8 9 10 6 C 0.000000 7 H 2.166929 0.000000 8 H 3.416571 5.003054 0.000000 9 H 2.156270 4.313493 2.486985 0.000000 10 H 1.089521 2.486985 4.313492 2.482709 0.000000 11 C 4.269942 4.601434 2.829728 4.707721 5.356871 12 H 4.882879 5.145876 3.280413 5.269889 5.964226 13 C 3.816059 2.829731 4.601425 5.356855 4.707715 14 H 4.411442 3.280333 5.145968 5.964284 5.269871 15 H 4.113271 2.649271 5.454132 5.887448 4.835614 16 H 4.822376 5.454198 2.649225 4.835633 5.887519 17 S 4.759433 4.348149 4.348079 5.760580 5.760618 18 O 4.845380 4.570487 4.570293 5.749993 5.750094 19 O 6.098576 5.479858 5.479841 7.100651 7.100665 11 12 13 14 15 11 C 0.000000 12 H 1.105996 0.000000 13 C 2.631550 3.080831 0.000000 14 H 3.080854 3.142014 1.105995 0.000000 15 H 3.630031 4.162267 1.105329 1.746440 0.000000 16 H 1.105329 1.746440 3.630040 4.162287 4.543105 17 S 1.788125 2.445009 1.788128 2.445006 2.450555 18 O 2.639258 3.580569 2.639282 3.580582 2.867705 19 O 2.674944 2.834896 2.674929 2.834860 3.216640 16 17 18 19 16 H 0.000000 17 S 2.450554 0.000000 18 O 2.867682 1.445324 0.000000 19 O 3.216649 1.443326 2.487555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637080 0.7217880 0.6446628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5546165495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.924425106311E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000537885 -0.000044125 -0.000133052 2 6 0.000222393 -0.000004236 0.001179481 3 6 0.000222561 0.000002695 0.001179206 4 6 0.000538507 0.000044050 -0.000134784 5 6 0.000947387 -0.000010662 -0.001690165 6 6 0.000946924 0.000012190 -0.001688960 7 1 0.000044596 -0.000003722 -0.000011590 8 1 0.000044689 0.000003717 -0.000011853 9 1 0.000094904 0.000004681 -0.000252508 10 1 0.000094851 -0.000004420 -0.000252301 11 6 0.000245916 -0.000162078 0.001645477 12 1 0.000046908 -0.000105198 0.000164783 13 6 0.000245873 0.000159882 0.001644731 14 1 0.000046961 0.000104889 0.000164767 15 1 0.000028922 -0.000037808 0.000211687 16 1 0.000028970 0.000037609 0.000211886 17 16 -0.001294250 0.000000206 0.000213716 18 8 -0.003705228 0.000001335 0.000292424 19 8 0.000661232 0.000000996 -0.002732945 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705228 RMS 0.000841416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003938289 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.01097 # 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 1.866714 1.413203 -0.114356 2 6 0 0.696823 0.712662 -0.382514 3 6 0 0.696707 -0.712352 -0.383251 4 6 0 1.866468 -1.413360 -0.115746 5 6 0 3.035776 -0.697644 0.188095 6 6 0 3.035902 0.696984 0.188761 7 1 0 1.873627 2.501313 -0.109353 8 1 0 1.873192 -2.501475 -0.111812 9 1 0 3.946528 -1.241930 0.435746 10 1 0 3.946757 1.240868 0.436916 11 6 0 -0.663726 -1.316401 -0.516514 12 1 0 -0.911345 -1.577959 -1.562359 13 6 0 -0.663521 1.317069 -0.515063 14 1 0 -0.911134 1.579843 -1.560605 15 1 0 -0.763554 2.269455 0.037204 16 1 0 -0.763931 -2.269390 0.034679 17 16 0 -1.680473 0.000051 0.138741 18 8 0 -1.578864 -0.000772 1.580455 19 8 0 -2.990121 0.000504 -0.468253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389716 0.000000 3 C 2.441148 1.425014 0.000000 4 C 2.826562 2.441147 1.389716 0.000000 5 C 2.431842 2.790207 2.407881 1.404226 0.000000 6 C 1.404226 2.407881 2.790208 2.431841 1.394628 7 H 1.088144 2.158416 3.433337 3.914684 3.416487 8 H 3.914684 3.433337 2.158415 1.088144 2.166877 9 H 3.417304 3.879505 3.393013 2.158745 1.089517 10 H 2.158745 3.393013 3.879506 3.417304 2.156299 11 C 3.743740 2.446660 1.494461 2.563571 3.816497 12 H 4.331440 3.037298 2.173800 3.136244 4.406678 13 C 2.563571 1.494461 2.446660 3.743733 4.270632 14 H 3.136215 2.173804 3.037346 4.331506 4.880880 15 H 2.770279 2.175424 3.346688 4.528083 4.823002 16 H 4.528134 3.346713 2.175431 2.770274 4.114815 17 S 3.826694 2.535953 2.535938 3.826654 4.767832 18 O 4.091908 3.088849 3.088804 4.091798 4.870236 19 O 5.070484 3.756072 3.756074 5.070476 6.101609 6 7 8 9 10 6 C 0.000000 7 H 2.166877 0.000000 8 H 3.416487 5.002789 0.000000 9 H 2.156300 4.313457 2.486965 0.000000 10 H 1.089517 2.486965 4.313457 2.482798 0.000000 11 C 4.270642 4.602052 2.829159 4.708162 5.357724 12 H 4.880835 5.148568 3.272708 5.263485 5.961883 13 C 3.816491 2.829162 4.602044 5.357710 4.708156 14 H 4.406678 3.272634 5.148653 5.961937 5.263468 15 H 4.114790 2.651408 5.453110 5.888423 4.837850 16 H 4.823055 5.453170 2.651366 4.837867 5.888488 17 S 4.767852 4.353101 4.353039 5.770084 5.770117 18 O 4.870292 4.586456 4.586281 5.777610 5.777702 19 O 6.101615 5.480776 5.480763 7.104784 7.104795 11 12 13 14 15 11 C 0.000000 12 H 1.106129 0.000000 13 C 2.633471 3.088597 0.000000 14 H 3.088618 3.157802 1.106129 0.000000 15 H 3.629729 4.169297 1.105461 1.746522 0.000000 16 H 1.105460 1.746522 3.629737 4.169316 4.538846 17 S 1.787786 2.444466 1.787789 2.444463 2.449744 18 O 2.639249 3.579159 2.639271 3.579171 2.863614 19 O 2.673702 2.830181 2.673687 2.830147 3.218886 16 17 18 19 16 H 0.000000 17 S 2.449743 0.000000 18 O 2.863593 1.445291 0.000000 19 O 3.218894 1.443475 2.487740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668409 0.7199185 0.6428307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4515357635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.928672376414E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.13D-08 Max=9.42D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514795 -0.000043243 -0.000137600 2 6 0.000217672 -0.000004065 0.001135480 3 6 0.000217823 0.000002602 0.001135224 4 6 0.000515339 0.000043190 -0.000139172 5 6 0.000895131 -0.000010804 -0.001636957 6 6 0.000894725 0.000012295 -0.001635861 7 1 0.000042698 -0.000003648 -0.000012262 8 1 0.000042779 0.000003645 -0.000012501 9 1 0.000088744 0.000004593 -0.000243866 10 1 0.000088699 -0.000004341 -0.000243680 11 6 0.000239054 -0.000158011 0.001610817 12 1 0.000044686 -0.000103180 0.000162935 13 6 0.000239018 0.000155901 0.001610155 14 1 0.000044735 0.000102886 0.000162927 15 1 0.000028651 -0.000038483 0.000207415 16 1 0.000028695 0.000038288 0.000207598 17 16 -0.001230878 0.000000177 0.000217044 18 8 -0.003602800 0.000001243 0.000258710 19 8 0.000690437 0.000000956 -0.002646408 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602800 RMS 0.000815973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004070014 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.25526 # 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 1.869885 1.413060 -0.115261 2 6 0 0.698070 0.712573 -0.375416 3 6 0 0.697955 -0.712273 -0.376154 4 6 0 1.869643 -1.413217 -0.116661 5 6 0 3.041403 -0.697643 0.177820 6 6 0 3.041527 0.696993 0.178493 7 1 0 1.876786 2.501180 -0.110310 8 1 0 1.876357 -2.501343 -0.112787 9 1 0 3.954176 -1.241965 0.417815 10 1 0 3.954401 1.240921 0.418999 11 6 0 -0.662171 -1.317371 -0.506327 12 1 0 -0.908183 -1.585966 -1.550908 13 6 0 -0.661966 1.318026 -0.504880 14 1 0 -0.907967 1.587829 -1.549152 15 1 0 -0.761409 2.267226 0.053212 16 1 0 -0.761784 -2.267178 0.050700 17 16 0 -1.683276 0.000051 0.139222 18 8 0 -1.595868 -0.000767 1.581837 19 8 0 -2.986953 0.000508 -0.480832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389788 0.000000 3 C 2.441008 1.424846 0.000000 4 C 2.826278 2.441008 1.389788 0.000000 5 C 2.431752 2.790338 2.408080 1.404204 0.000000 6 C 1.404204 2.408079 2.790339 2.431752 1.394637 7 H 1.088153 2.158418 3.433161 3.914409 3.416405 8 H 3.914409 3.433160 2.158417 1.088153 2.166822 9 H 3.417250 3.879647 3.393219 2.158767 1.089514 10 H 2.158767 3.393219 3.879648 3.417250 2.156331 11 C 3.744262 2.447053 1.494334 2.563417 3.816881 12 H 4.332770 3.040577 2.173262 3.131009 4.401914 13 C 2.563416 1.494334 2.447053 3.744255 4.271293 14 H 3.130982 2.173266 3.040621 4.332831 4.878866 15 H 2.771586 2.175028 3.345372 4.527356 4.823625 16 H 4.527403 3.345395 2.175034 2.771581 4.116288 17 S 3.832272 2.538375 2.538361 3.832236 4.776071 18 O 4.109804 3.098684 3.098643 4.109705 4.895016 19 O 5.071274 3.754670 3.754672 5.071268 6.104286 6 7 8 9 10 6 C 0.000000 7 H 2.166822 0.000000 8 H 3.416405 5.002524 0.000000 9 H 2.156331 4.313421 2.486947 0.000000 10 H 1.089514 2.486947 4.313421 2.482886 0.000000 11 C 4.271302 4.602659 2.828566 4.708545 5.358528 12 H 4.878825 5.151323 3.264930 5.257066 5.959576 13 C 3.816876 2.828568 4.602652 5.358516 4.708539 14 H 4.401914 3.264863 5.151401 5.959625 5.257051 15 H 4.116266 2.653591 5.452029 5.889321 4.840038 16 H 4.823672 5.452084 2.653553 4.840053 5.889380 17 S 4.776089 4.357975 4.357920 5.779367 5.779397 18 O 4.895066 4.602437 4.602279 5.805042 5.805124 19 O 6.104291 5.481478 5.481469 7.108487 7.108496 11 12 13 14 15 11 C 0.000000 12 H 1.106262 0.000000 13 C 2.635398 3.096444 0.000000 14 H 3.096464 3.173795 1.106262 0.000000 15 H 3.629362 4.176342 1.105593 1.746606 0.000000 16 H 1.105592 1.746606 3.629370 4.176359 4.534405 17 S 1.787454 2.443923 1.787456 2.443921 2.448942 18 O 2.639255 3.577689 2.639275 3.577700 2.859512 19 O 2.672465 2.825465 2.672452 2.825434 3.221220 16 17 18 19 16 H 0.000000 17 S 2.448941 0.000000 18 O 2.859493 1.445261 0.000000 19 O 3.221228 1.443621 2.487915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698597 0.7180892 0.6410409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3503773765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.932792204009E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491978 -0.000042369 -0.000140806 2 6 0.000212564 -0.000003840 0.001093354 3 6 0.000212698 0.000002448 0.001093119 4 6 0.000492451 0.000042337 -0.000142230 5 6 0.000845009 -0.000010946 -0.001585143 6 6 0.000844652 0.000012398 -0.001584146 7 1 0.000040803 -0.000003576 -0.000012743 8 1 0.000040874 0.000003575 -0.000012960 9 1 0.000082863 0.000004517 -0.000235535 10 1 0.000082824 -0.000004273 -0.000235367 11 6 0.000232055 -0.000154014 0.001575855 12 1 0.000042601 -0.000101123 0.000161028 13 6 0.000232025 0.000151984 0.001575272 14 1 0.000042646 0.000100844 0.000161028 15 1 0.000028312 -0.000039143 0.000203064 16 1 0.000028353 0.000038952 0.000203233 17 16 -0.001169954 0.000000150 0.000218338 18 8 -0.003499387 0.000001155 0.000225139 19 8 0.000716631 0.000000923 -0.002560502 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499387 RMS 0.000790871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004214239 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.49955 # 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 1.873008 1.412918 -0.116212 2 6 0 0.699323 0.712484 -0.368365 3 6 0 0.699209 -0.712192 -0.369104 4 6 0 1.872769 -1.413075 -0.117621 5 6 0 3.046883 -0.697644 0.167559 6 6 0 3.047005 0.697004 0.168238 7 1 0 1.879896 2.501048 -0.111329 8 1 0 1.879473 -2.501211 -0.113822 9 1 0 3.961599 -1.242000 0.399949 10 1 0 3.961819 1.240972 0.401145 11 6 0 -0.660613 -1.318345 -0.496051 12 1 0 -0.905084 -1.594075 -1.539275 13 6 0 -0.660408 1.318987 -0.494608 14 1 0 -0.904865 1.595917 -1.537517 15 1 0 -0.759228 2.264904 0.069398 16 1 0 -0.759600 -2.264873 0.066899 17 16 0 -1.686017 0.000052 0.139720 18 8 0 -1.612895 -0.000761 1.583103 19 8 0 -2.983566 0.000513 -0.493387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389865 0.000000 3 C 2.440871 1.424676 0.000000 4 C 2.825993 2.440870 1.389865 0.000000 5 C 2.431662 2.790469 2.408276 1.404178 0.000000 6 C 1.404178 2.408276 2.790469 2.431662 1.394648 7 H 1.088163 2.158422 3.432984 3.914135 3.416324 8 H 3.914135 3.432984 2.158421 1.088163 2.166766 9 H 3.417195 3.879788 3.393424 2.158786 1.089510 10 H 2.158786 3.393424 3.879789 3.417195 2.156364 11 C 3.744771 2.447447 1.494207 2.563242 3.817222 12 H 4.334156 3.043906 2.172734 3.125752 4.397149 13 C 2.563241 1.494207 2.447447 3.744766 4.271917 14 H 3.125727 2.172738 3.043946 4.334211 4.876886 15 H 2.772904 2.174630 3.344013 4.526579 4.824190 16 H 4.526621 3.344034 2.174636 2.772900 4.117725 17 S 3.837753 2.540779 2.540767 3.837722 4.784130 18 O 4.127673 3.108585 3.108548 4.127584 4.919649 19 O 5.071830 3.753159 3.753162 5.071826 6.106602 6 7 8 9 10 6 C 0.000000 7 H 2.166767 0.000000 8 H 3.416324 5.002260 0.000000 9 H 2.156364 4.313386 2.486931 0.000000 10 H 1.089510 2.486931 4.313386 2.482972 0.000000 11 C 4.271926 4.603256 2.827951 4.708874 5.359287 12 H 4.876848 5.154142 3.257080 5.250633 5.957304 13 C 3.817217 2.827953 4.603250 5.359276 4.708869 14 H 4.397149 3.257018 5.154212 5.957350 5.250620 15 H 4.117705 2.655825 5.450887 5.890148 4.842188 16 H 4.824233 5.450937 2.655790 4.842201 5.890201 17 S 4.784146 4.362768 4.362719 5.788435 5.788461 18 O 4.919694 4.618414 4.618272 5.832282 5.832355 19 O 6.106606 5.481962 5.481956 7.111765 7.111772 11 12 13 14 15 11 C 0.000000 12 H 1.106394 0.000000 13 C 2.637333 3.104372 0.000000 14 H 3.104390 3.189992 1.106394 0.000000 15 H 3.628930 4.183398 1.105725 1.746691 0.000000 16 H 1.105724 1.746691 3.628937 4.183414 4.529777 17 S 1.787128 2.443383 1.787131 2.443381 2.448150 18 O 2.639271 3.576156 2.639290 3.576165 2.855396 19 O 2.671236 2.820759 2.671224 2.820731 3.223643 16 17 18 19 16 H 0.000000 17 S 2.448149 0.000000 18 O 2.855379 1.445234 0.000000 19 O 3.223650 1.443765 2.488082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727697 0.7163003 0.6392930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2511902102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.936786526160E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000469567 -0.000041505 -0.000142910 2 6 0.000207162 -0.000003600 0.001052852 3 6 0.000207280 0.000002275 0.001052634 4 6 0.000469979 0.000041490 -0.000144195 5 6 0.000796910 -0.000011090 -0.001534571 6 6 0.000796599 0.000012507 -0.001533673 7 1 0.000038927 -0.000003505 -0.000013072 8 1 0.000038988 0.000003505 -0.000013266 9 1 0.000077246 0.000004450 -0.000227472 10 1 0.000077213 -0.000004214 -0.000227321 11 6 0.000224979 -0.000150015 0.001540586 12 1 0.000040636 -0.000099008 0.000159055 13 6 0.000224953 0.000148063 0.001540073 14 1 0.000040679 0.000098743 0.000159062 15 1 0.000027917 -0.000039782 0.000198623 16 1 0.000027956 0.000039594 0.000198779 17 16 -0.001111362 0.000000124 0.000218083 18 8 -0.003395598 0.000001073 0.000192048 19 8 0.000739971 0.000000894 -0.002475313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395598 RMS 0.000766132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004370569 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.74385 # 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 1.876080 1.412776 -0.117204 2 6 0 0.700580 0.712393 -0.361359 3 6 0 0.700466 -0.712110 -0.362099 4 6 0 1.875844 -1.412934 -0.118621 5 6 0 3.052219 -0.697646 0.157309 6 6 0 3.052339 0.697015 0.157995 7 1 0 1.882956 2.500917 -0.112402 8 1 0 1.882537 -2.501080 -0.114910 9 1 0 3.968799 -1.242033 0.382142 10 1 0 3.969016 1.241023 0.383349 11 6 0 -0.659054 -1.319322 -0.485689 12 1 0 -0.902046 -1.602284 -1.527460 13 6 0 -0.658849 1.319951 -0.484249 14 1 0 -0.901823 1.604106 -1.525700 15 1 0 -0.757015 2.262485 0.085760 16 1 0 -0.757384 -2.262471 0.083273 17 16 0 -1.688698 0.000052 0.140231 18 8 0 -1.629939 -0.000756 1.584247 19 8 0 -2.979962 0.000517 -0.505915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389946 0.000000 3 C 2.440735 1.424504 0.000000 4 C 2.825711 2.440734 1.389946 0.000000 5 C 2.431572 2.790598 2.408472 1.404148 0.000000 6 C 1.404148 2.408472 2.790598 2.431572 1.394662 7 H 1.088173 2.158427 3.432808 3.913862 3.416244 8 H 3.913862 3.432808 2.158427 1.088173 2.166709 9 H 3.417138 3.879927 3.393628 2.158803 1.089507 10 H 2.158803 3.393628 3.879928 3.417138 2.156398 11 C 3.745270 2.447842 1.494080 2.563047 3.817522 12 H 4.335597 3.047283 2.172216 3.120473 4.392383 13 C 2.563046 1.494080 2.447842 3.745265 4.272507 14 H 3.120451 2.172219 3.047319 4.335647 4.874939 15 H 2.774237 2.174231 3.342611 4.525751 4.824703 16 H 4.525789 3.342630 2.174236 2.774232 4.119130 17 S 3.843138 2.543161 2.543151 3.843110 4.792011 18 O 4.145502 3.118539 3.118506 4.145422 4.944129 19 O 5.072151 3.751540 3.751542 5.072149 6.108560 6 7 8 9 10 6 C 0.000000 7 H 2.166709 0.000000 8 H 3.416244 5.001997 0.000000 9 H 2.156398 4.313350 2.486915 0.000000 10 H 1.089507 2.486915 4.313350 2.483057 0.000000 11 C 4.272514 4.603844 2.827316 4.709153 5.360002 12 H 4.874905 5.157023 3.249160 5.244187 5.955068 13 C 3.817518 2.827317 4.603839 5.359993 4.709149 14 H 4.392384 3.249104 5.157087 5.955110 5.244175 15 H 4.119113 2.658113 5.449684 5.890909 4.844307 16 H 4.824742 5.449729 2.658081 4.844319 5.890957 17 S 4.792025 4.367478 4.367434 5.797290 5.797313 18 O 4.944169 4.634374 4.634247 5.859326 5.859392 19 O 6.108563 5.482228 5.482223 7.114623 7.114628 11 12 13 14 15 11 C 0.000000 12 H 1.106526 0.000000 13 C 2.639273 3.112377 0.000000 14 H 3.112393 3.206391 1.106526 0.000000 15 H 3.628428 4.190460 1.105856 1.746778 0.000000 16 H 1.105856 1.746778 3.628435 4.190475 4.524957 17 S 1.786810 2.442846 1.786812 2.442844 2.447367 18 O 2.639293 3.574555 2.639311 3.574564 2.851267 19 O 2.670019 2.816072 2.670007 2.816046 3.226154 16 17 18 19 16 H 0.000000 17 S 2.447366 0.000000 18 O 2.851251 1.445211 0.000000 19 O 3.226161 1.443907 2.488241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755754 0.7145518 0.6375865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1540081700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.940657275221E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000447489 -0.000040649 -0.000144151 2 6 0.000201614 -0.000003223 0.001013795 3 6 0.000201719 0.000001962 0.001013598 4 6 0.000447844 0.000040649 -0.000145306 5 6 0.000750824 -0.000011119 -0.001485101 6 6 0.000750551 0.000012501 -0.001484290 7 1 0.000037078 -0.000003435 -0.000013279 8 1 0.000037131 0.000003437 -0.000013455 9 1 0.000071880 0.000004389 -0.000219650 10 1 0.000071852 -0.000004161 -0.000219513 11 6 0.000217861 -0.000145965 0.001505027 12 1 0.000038776 -0.000096831 0.000157016 13 6 0.000217841 0.000144084 0.001504578 14 1 0.000038816 0.000096577 0.000157029 15 1 0.000027476 -0.000040393 0.000194091 16 1 0.000027512 0.000040210 0.000194236 17 16 -0.001055004 0.000000104 0.000216633 18 8 -0.003291871 0.000000995 0.000159677 19 8 0.000760609 0.000000867 -0.002390934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291871 RMS 0.000741767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004539202 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.98814 # 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 1.879100 1.412636 -0.118233 2 6 0 0.701839 0.712303 -0.354394 3 6 0 0.701726 -0.712028 -0.355136 4 6 0 1.878867 -1.412793 -0.119658 5 6 0 3.057411 -0.697650 0.147071 6 6 0 3.057529 0.697028 0.147761 7 1 0 1.885963 2.500786 -0.113523 8 1 0 1.885549 -2.500949 -0.116045 9 1 0 3.975781 -1.242066 0.364388 10 1 0 3.975994 1.241074 0.365606 11 6 0 -0.657493 -1.320301 -0.475241 12 1 0 -0.899066 -1.610592 -1.515464 13 6 0 -0.657288 1.320917 -0.473804 14 1 0 -0.898840 1.612394 -1.513700 15 1 0 -0.754771 2.259968 0.102293 16 1 0 -0.755137 -2.259971 0.099818 17 16 0 -1.691319 0.000052 0.140754 18 8 0 -1.646993 -0.000751 1.585266 19 8 0 -2.976142 0.000522 -0.518412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390030 0.000000 3 C 2.440600 1.424331 0.000000 4 C 2.825429 2.440600 1.390030 0.000000 5 C 2.431482 2.790726 2.408666 1.404116 0.000000 6 C 1.404116 2.408665 2.790726 2.431482 1.394678 7 H 1.088182 2.158435 3.432632 3.913590 3.416166 8 H 3.913590 3.432632 2.158434 1.088182 2.166651 9 H 3.417080 3.880064 3.393831 2.158818 1.089504 10 H 2.158818 3.393831 3.880065 3.417080 2.156432 11 C 3.745758 2.448237 1.493954 2.562833 3.817784 12 H 4.337092 3.050708 2.171708 3.115174 4.387619 13 C 2.562833 1.493953 2.448237 3.745754 4.273065 14 H 3.115154 2.171711 3.050741 4.337138 4.873026 15 H 2.775587 2.173832 3.341165 4.524874 4.825167 16 H 4.524909 3.341183 2.173836 2.775582 4.120511 17 S 3.848423 2.545521 2.545511 3.848398 4.799715 18 O 4.163281 3.128536 3.128507 4.163210 4.968450 19 O 5.072237 3.749810 3.749813 5.072235 6.110161 6 7 8 9 10 6 C 0.000000 7 H 2.166651 0.000000 8 H 3.416166 5.001735 0.000000 9 H 2.156433 4.313314 2.486900 0.000000 10 H 1.089504 2.486900 4.313314 2.483140 0.000000 11 C 4.273071 4.604423 2.826661 4.709387 5.360678 12 H 4.872995 5.159966 3.241171 5.237727 5.952868 13 C 3.817781 2.826662 4.604418 5.360669 4.709383 14 H 4.387620 3.241121 5.160024 5.952906 5.237717 15 H 4.120495 2.660459 5.448421 5.891609 4.846403 16 H 4.825202 5.448462 2.660430 4.846413 5.891652 17 S 4.799727 4.372101 4.372063 5.805935 5.805956 18 O 4.968485 4.650306 4.650193 5.886170 5.886228 19 O 6.110163 5.482273 5.482270 7.117063 7.117067 11 12 13 14 15 11 C 0.000000 12 H 1.106658 0.000000 13 C 2.641218 3.120457 0.000000 14 H 3.120472 3.222986 1.106657 0.000000 15 H 3.627855 4.197522 1.105988 1.746867 0.000000 16 H 1.105987 1.746867 3.627861 4.197535 4.519940 17 S 1.786498 2.442314 1.786500 2.442312 2.446594 18 O 2.639320 3.572885 2.639335 3.572892 2.847125 19 O 2.668814 2.811413 2.668804 2.811390 3.228755 16 17 18 19 16 H 0.000000 17 S 2.446593 0.000000 18 O 2.847110 1.445192 0.000000 19 O 3.228761 1.444047 2.488393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782805 0.7128436 0.6359210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0588550264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.944406383261E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.99D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000425936 -0.000039801 -0.000144653 2 6 0.000195905 -0.000002847 0.000976011 3 6 0.000195997 0.000001645 0.000975835 4 6 0.000426244 0.000039817 -0.000145690 5 6 0.000706594 -0.000011169 -0.001436662 6 6 0.000706359 0.000012514 -0.001435932 7 1 0.000035265 -0.000003367 -0.000013387 8 1 0.000035311 0.000003369 -0.000013545 9 1 0.000066752 0.000004334 -0.000212038 10 1 0.000066729 -0.000004113 -0.000211916 11 6 0.000210738 -0.000141854 0.001469225 12 1 0.000037011 -0.000094583 0.000154911 13 6 0.000210723 0.000140042 0.001468834 14 1 0.000037047 0.000094342 0.000154929 15 1 0.000026996 -0.000040976 0.000189471 16 1 0.000027029 0.000040796 0.000189606 17 16 -0.001000793 0.000000083 0.000214252 18 8 -0.003188535 0.000000922 0.000128204 19 8 0.000778693 0.000000844 -0.002307454 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188535 RMS 0.000717787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004720698 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.23243 # 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 1.882067 1.412496 -0.119296 2 6 0 0.703099 0.712212 -0.347467 3 6 0 0.702987 -0.711945 -0.348210 4 6 0 1.881835 -1.412653 -0.120729 5 6 0 3.062460 -0.697654 0.136842 6 6 0 3.062577 0.697043 0.137537 7 1 0 1.888914 2.500656 -0.114686 8 1 0 1.888504 -2.500819 -0.117221 9 1 0 3.982547 -1.242098 0.346684 10 1 0 3.982758 1.241123 0.347912 11 6 0 -0.655932 -1.321281 -0.464709 12 1 0 -0.896142 -1.618994 -1.503287 13 6 0 -0.655727 1.321884 -0.463275 14 1 0 -0.895913 1.620777 -1.501520 15 1 0 -0.752498 2.257350 0.118994 16 1 0 -0.752863 -2.257371 0.116530 17 16 0 -1.693880 0.000053 0.141287 18 8 0 -1.664052 -0.000747 1.586154 19 8 0 -2.972106 0.000527 -0.530875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390117 0.000000 3 C 2.440467 1.424157 0.000000 4 C 2.825150 2.440467 1.390117 0.000000 5 C 2.431393 2.790853 2.408858 1.404080 0.000000 6 C 1.404080 2.408858 2.790854 2.431393 1.394697 7 H 1.088191 2.158443 3.432457 3.913320 3.416089 8 H 3.913320 3.432457 2.158443 1.088191 2.166592 9 H 3.417020 3.880200 3.394033 2.158832 1.089501 10 H 2.158832 3.394033 3.880201 3.417020 2.156468 11 C 3.746236 2.448633 1.493828 2.562603 3.818012 12 H 4.338641 3.054180 2.171210 3.109856 4.382856 13 C 2.562602 1.493828 2.448633 3.746232 4.273593 14 H 3.109838 2.171213 3.054209 4.338682 4.871146 15 H 2.776958 2.173432 3.339675 4.523948 4.825586 16 H 4.523979 3.339691 2.173435 2.776954 4.121871 17 S 3.853608 2.547854 2.547845 3.853586 4.807243 18 O 4.181002 3.138568 3.138541 4.180938 4.992605 19 O 5.072086 3.747969 3.747972 5.072085 6.111407 6 7 8 9 10 6 C 0.000000 7 H 2.166592 0.000000 8 H 3.416089 5.001475 0.000000 9 H 2.156468 4.313279 2.486886 0.000000 10 H 1.089501 2.486886 4.313279 2.483221 0.000000 11 C 4.273598 4.604993 2.825989 4.709577 5.361315 12 H 4.871118 5.162971 3.233118 5.231257 5.950703 13 C 3.818008 2.825990 4.604989 5.361308 4.709574 14 H 4.382857 3.233072 5.163023 5.950738 5.231248 15 H 4.121857 2.662868 5.447097 5.892253 4.848481 16 H 4.825617 5.447133 2.662842 4.848490 5.892291 17 S 4.807254 4.376637 4.376603 5.814374 5.814392 18 O 4.992637 4.666202 4.666101 5.912810 5.912862 19 O 6.111409 5.482096 5.482096 7.119089 7.119093 11 12 13 14 15 11 C 0.000000 12 H 1.106788 0.000000 13 C 2.643165 3.128608 0.000000 14 H 3.128621 3.239771 1.106788 0.000000 15 H 3.627207 4.204578 1.106119 1.746957 0.000000 16 H 1.106118 1.746958 3.627212 4.204590 4.514721 17 S 1.786193 2.441786 1.786195 2.441784 2.445831 18 O 2.639347 3.571143 2.639361 3.571149 2.842972 19 O 2.667624 2.806788 2.667615 2.806767 3.231446 16 17 18 19 16 H 0.000000 17 S 2.445830 0.000000 18 O 2.842959 1.445176 0.000000 19 O 3.231451 1.444183 2.488538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808883 0.7111758 0.6342961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9657490811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.948035785014E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.03D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404875 -0.000038960 -0.000144563 2 6 0.000190111 -0.000002428 0.000939392 3 6 0.000190191 0.000001279 0.000939231 4 6 0.000405141 0.000038988 -0.000145489 5 6 0.000664187 -0.000011173 -0.001389171 6 6 0.000663981 0.000012483 -0.001388511 7 1 0.000033493 -0.000003299 -0.000013417 8 1 0.000033532 0.000003303 -0.000013560 9 1 0.000061854 0.000004284 -0.000204622 10 1 0.000061835 -0.000004070 -0.000204513 11 6 0.000203633 -0.000137683 0.001433213 12 1 0.000035333 -0.000092273 0.000152741 13 6 0.000203621 0.000135938 0.001432876 14 1 0.000035366 0.000092042 0.000152765 15 1 0.000026484 -0.000041526 0.000184771 16 1 0.000026514 0.000041350 0.000184895 17 16 -0.000948617 0.000000067 0.000211178 18 8 -0.003085834 0.000000854 0.000097778 19 8 0.000794300 0.000000822 -0.002224994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085834 RMS 0.000694199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004913834 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.47673 # 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 1.884978 1.412357 -0.120392 2 6 0 0.704360 0.712120 -0.340578 3 6 0 0.704248 -0.711862 -0.341322 4 6 0 1.884749 -1.412514 -0.121831 5 6 0 3.067368 -0.697660 0.126621 6 6 0 3.067484 0.697058 0.127321 7 1 0 1.891809 2.500527 -0.115888 8 1 0 1.891402 -2.500689 -0.118435 9 1 0 3.989101 -1.242130 0.329027 10 1 0 3.989309 1.241171 0.330264 11 6 0 -0.654371 -1.322261 -0.454094 12 1 0 -0.893272 -1.627488 -1.490930 13 6 0 -0.654166 1.322851 -0.452662 14 1 0 -0.893039 1.629252 -1.489158 15 1 0 -0.750200 2.254628 0.135859 16 1 0 -0.750562 -2.254666 0.133405 17 16 0 -1.696381 0.000053 0.141828 18 8 0 -1.681110 -0.000742 1.586910 19 8 0 -2.967858 0.000531 -0.543299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390206 0.000000 3 C 2.440336 1.423982 0.000000 4 C 2.824872 2.440336 1.390206 0.000000 5 C 2.431303 2.790979 2.409048 1.404042 0.000000 6 C 1.404042 2.409048 2.790980 2.431303 1.394718 7 H 1.088201 2.158453 3.432283 3.913052 3.416014 8 H 3.913052 3.432283 2.158453 1.088201 2.166533 9 H 3.416959 3.880334 3.394233 2.158843 1.089498 10 H 2.158843 3.394233 3.880334 3.416959 2.156504 11 C 3.746704 2.449029 1.493703 2.562357 3.818206 12 H 4.340243 3.057696 2.170723 3.104520 4.378096 13 C 2.562356 1.493703 2.449029 3.746700 4.274091 14 H 3.104504 2.170726 3.057722 4.340280 4.869301 15 H 2.778353 2.173032 3.338141 4.522974 4.825963 16 H 4.523002 3.338155 2.173035 2.778350 4.123215 17 S 3.858691 2.550159 2.550152 3.858672 4.814597 18 O 4.198656 3.148626 3.148603 4.198600 5.016591 19 O 5.071698 3.746016 3.746019 5.071698 6.112300 6 7 8 9 10 6 C 0.000000 7 H 2.166533 0.000000 8 H 3.416014 5.001217 0.000000 9 H 2.156505 4.313243 2.486873 0.000000 10 H 1.089498 2.486873 4.313243 2.483301 0.000000 11 C 4.274096 4.605553 2.825300 4.709727 5.361918 12 H 4.869275 5.166036 3.225001 5.224779 5.948576 13 C 3.818204 2.825301 4.605550 5.361912 4.709725 14 H 4.378097 3.224960 5.166083 5.948607 5.224771 15 H 4.123203 2.665343 5.445711 5.892843 4.850549 16 H 4.825990 5.445744 2.665319 4.850557 5.892878 17 S 4.814606 4.381084 4.381054 5.822608 5.822624 18 O 5.016619 4.682053 4.681963 5.939243 5.939289 19 O 6.112301 5.481698 5.481699 7.120705 7.120707 11 12 13 14 15 11 C 0.000000 12 H 1.106917 0.000000 13 C 2.645113 3.136826 0.000000 14 H 3.136837 3.256741 1.106917 0.000000 15 H 3.626481 4.211620 1.106250 1.747049 0.000000 16 H 1.106249 1.747050 3.626486 4.211631 4.509295 17 S 1.785895 2.441264 1.785896 2.441263 2.445078 18 O 2.639375 3.569326 2.639388 3.569332 2.838809 19 O 2.666450 2.802205 2.666442 2.802187 3.234226 16 17 18 19 16 H 0.000000 17 S 2.445077 0.000000 18 O 2.838797 1.445164 0.000000 19 O 3.234230 1.444317 2.488677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834017 0.7095481 0.6327115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8747018808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.951547418161E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384380 -0.000038129 -0.000143968 2 6 0.000184237 -0.000001996 0.000903829 3 6 0.000184311 0.000000903 0.000903685 4 6 0.000384606 0.000038167 -0.000144797 5 6 0.000623510 -0.000011181 -0.001342585 6 6 0.000623332 0.000012456 -0.001341994 7 1 0.000031764 -0.000003232 -0.000013381 8 1 0.000031797 0.000003237 -0.000013508 9 1 0.000057175 0.000004237 -0.000197379 10 1 0.000057159 -0.000004030 -0.000197282 11 6 0.000196556 -0.000133438 0.001397054 12 1 0.000033733 -0.000089901 0.000150516 13 6 0.000196549 0.000131756 0.001396764 14 1 0.000033764 0.000089681 0.000150544 15 1 0.000025946 -0.000042043 0.000179996 16 1 0.000025974 0.000041871 0.000180111 17 16 -0.000898431 0.000000050 0.000207529 18 8 -0.002983961 0.000000791 0.000068470 19 8 0.000807599 0.000000802 -0.002143601 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983961 RMS 0.000671009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005121791 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.72102 # 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 1.887833 1.412220 -0.121518 2 6 0 0.705619 0.712029 -0.333724 3 6 0 0.705507 -0.711779 -0.334470 4 6 0 1.887605 -1.412377 -0.122964 5 6 0 3.072135 -0.697667 0.116409 6 6 0 3.072250 0.697074 0.117114 7 1 0 1.894645 2.500399 -0.117126 8 1 0 1.894242 -2.500561 -0.119684 9 1 0 3.995445 -1.242160 0.311414 10 1 0 3.995650 1.241219 0.312661 11 6 0 -0.652811 -1.323241 -0.443398 12 1 0 -0.890455 -1.636071 -1.478392 13 6 0 -0.652606 1.323818 -0.441968 14 1 0 -0.890219 1.637816 -1.476616 15 1 0 -0.747876 2.251800 0.152884 16 1 0 -0.748236 -2.251856 0.150440 17 16 0 -1.698823 0.000053 0.142376 18 8 0 -1.698163 -0.000738 1.587530 19 8 0 -2.963396 0.000536 -0.555683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390298 0.000000 3 C 2.440207 1.423808 0.000000 4 C 2.824597 2.440207 1.390298 0.000000 5 C 2.431214 2.791104 2.409236 1.404002 0.000000 6 C 1.404002 2.409236 2.791104 2.431214 1.394741 7 H 1.088210 2.158464 3.432109 3.912787 3.415940 8 H 3.912787 3.432109 2.158464 1.088210 2.166472 9 H 3.416898 3.880466 3.394431 2.158853 1.089496 10 H 2.158853 3.394431 3.880466 3.416898 2.156541 11 C 3.747162 2.449425 1.493579 2.562096 3.818370 12 H 4.341897 3.061256 2.170246 3.099168 4.373341 13 C 2.562096 1.493579 2.449425 3.747159 4.274563 14 H 3.099154 2.170249 3.061280 4.341930 4.867490 15 H 2.779776 2.172632 3.336561 4.521952 4.826300 16 H 4.521977 3.336574 2.172635 2.779772 4.124548 17 S 3.863671 2.552435 2.552428 3.863655 4.821777 18 O 4.216238 3.158706 3.158685 4.216189 5.040402 19 O 5.071072 3.743949 3.743952 5.071073 6.112841 6 7 8 9 10 6 C 0.000000 7 H 2.166472 0.000000 8 H 3.415940 5.000961 0.000000 9 H 2.156541 4.313207 2.486860 0.000000 10 H 1.089495 2.486860 4.313207 2.483379 0.000000 11 C 4.274567 4.606106 2.824598 4.709841 5.362487 12 H 4.867467 5.169160 3.216825 5.218293 5.946485 13 C 3.818368 2.824598 4.606103 5.362482 4.709838 14 H 4.373342 3.216789 5.169202 5.946513 5.218286 15 H 4.124538 2.667887 5.444265 5.893385 4.852612 16 H 4.826325 5.444295 2.667866 4.852618 5.893415 17 S 4.821785 4.385440 4.385415 5.830639 5.830653 18 O 5.040427 4.697851 4.697773 5.965465 5.965505 19 O 6.112842 5.481077 5.481079 7.121911 7.121912 11 12 13 14 15 11 C 0.000000 12 H 1.107046 0.000000 13 C 2.647059 3.145106 0.000000 14 H 3.145116 3.273888 1.107045 0.000000 15 H 3.625673 4.218642 1.106380 1.747143 0.000000 16 H 1.106380 1.747143 3.625678 4.218651 4.503657 17 S 1.785603 2.440748 1.785604 2.440747 2.444336 18 O 2.639402 3.567434 2.639413 3.567440 2.834640 19 O 2.665294 2.797670 2.665287 2.797654 3.237095 16 17 18 19 16 H 0.000000 17 S 2.444335 0.000000 18 O 2.834629 1.445155 0.000000 19 O 3.237099 1.444448 2.488811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858232 0.7079604 0.6311669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7857242025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.954943224610E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364517 -0.000037308 -0.000142948 2 6 0.000178288 -0.000001616 0.000869254 3 6 0.000178350 0.000000573 0.000869118 4 6 0.000364712 0.000037355 -0.000143679 5 6 0.000584478 -0.000011240 -0.001296862 6 6 0.000584326 0.000012480 -0.001296340 7 1 0.000030081 -0.000003166 -0.000013295 8 1 0.000030110 0.000003171 -0.000013406 9 1 0.000052708 0.000004192 -0.000190304 10 1 0.000052696 -0.000003993 -0.000190220 11 6 0.000189538 -0.000129153 0.001360781 12 1 0.000032203 -0.000087469 0.000148235 13 6 0.000189531 0.000127532 0.001360535 14 1 0.000032233 0.000087258 0.000148266 15 1 0.000025387 -0.000042524 0.000175154 16 1 0.000025412 0.000042356 0.000175262 17 16 -0.000850169 0.000000038 0.000203443 18 8 -0.002883061 0.000000731 0.000040377 19 8 0.000818659 0.000000781 -0.002063372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883061 RMS 0.000648221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005343394 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.96531 # 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 1.890630 1.412084 -0.122674 2 6 0 0.706876 0.711938 -0.326905 3 6 0 0.706764 -0.711695 -0.327651 4 6 0 1.890404 -1.412240 -0.124124 5 6 0 3.076762 -0.697674 0.106206 6 6 0 3.076875 0.697091 0.106914 7 1 0 1.897422 2.500273 -0.118396 8 1 0 1.897021 -2.500434 -0.120964 9 1 0 4.001580 -1.242189 0.293846 10 1 0 4.001783 1.241266 0.295100 11 6 0 -0.651252 -1.324219 -0.432622 12 1 0 -0.887688 -1.644739 -1.465674 13 6 0 -0.651048 1.324784 -0.431194 14 1 0 -0.887449 1.646465 -1.463893 15 1 0 -0.745528 2.248864 0.170065 16 1 0 -0.745886 -2.248938 0.167630 17 16 0 -1.701206 0.000053 0.142931 18 8 0 -1.715207 -0.000734 1.588012 19 8 0 -2.958721 0.000541 -0.568023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390392 0.000000 3 C 2.440080 1.423633 0.000000 4 C 2.824324 2.440080 1.390392 0.000000 5 C 2.431125 2.791228 2.409423 1.403959 0.000000 6 C 1.403959 2.409423 2.791228 2.431125 1.394765 7 H 1.088219 2.158476 3.431937 3.912523 3.415868 8 H 3.912523 3.431937 2.158476 1.088219 2.166411 9 H 3.416835 3.880596 3.394627 2.158861 1.089493 10 H 2.158861 3.394627 3.880596 3.416835 2.156579 11 C 3.747611 2.449820 1.493457 2.561823 3.818506 12 H 4.343601 3.064858 2.169780 3.093802 4.368593 13 C 2.561823 1.493457 2.449821 3.747608 4.275009 14 H 3.093789 2.169782 3.064879 4.343631 4.865714 15 H 2.781228 2.172234 3.334934 4.520882 4.826600 16 H 4.520904 3.334946 2.172237 2.781225 4.125874 17 S 3.868548 2.554679 2.554673 3.868534 4.828784 18 O 4.233741 3.168800 3.168782 4.233697 5.064034 19 O 5.070207 3.741768 3.741770 5.070209 6.113031 6 7 8 9 10 6 C 0.000000 7 H 2.166412 0.000000 8 H 3.415868 5.000708 0.000000 9 H 2.156579 4.313172 2.486848 0.000000 10 H 1.089493 2.486849 4.313172 2.483455 0.000000 11 C 4.275012 4.606649 2.823883 4.709919 5.363024 12 H 4.865693 5.172342 3.208593 5.211804 5.944433 13 C 3.818504 2.823883 4.606646 5.363020 4.709917 14 H 4.368594 3.208560 5.172380 5.944458 5.211798 15 H 4.125864 2.670506 5.442757 5.893880 4.854674 16 H 4.826622 5.442783 2.670487 4.854680 5.893907 17 S 4.828791 4.389705 4.389683 5.838468 5.838480 18 O 5.064056 4.713592 4.713522 5.991472 5.991508 19 O 6.113031 5.480233 5.480235 7.122710 7.122711 11 12 13 14 15 11 C 0.000000 12 H 1.107173 0.000000 13 C 2.649003 3.153445 0.000000 14 H 3.153454 3.291205 1.107172 0.000000 15 H 3.624781 4.225636 1.106510 1.747239 0.000000 16 H 1.106510 1.747239 3.624785 4.225644 4.497802 17 S 1.785318 2.440238 1.785319 2.440237 2.443605 18 O 2.639427 3.565465 2.639437 3.565469 2.830467 19 O 2.664157 2.793189 2.664151 2.793174 3.240055 16 17 18 19 16 H 0.000000 17 S 2.443605 0.000000 18 O 2.830457 1.445149 0.000000 19 O 3.240058 1.444576 2.488939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881551 0.7064126 0.6296619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6988232058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.958225149159E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345116 -0.000036493 -0.000141598 2 6 0.000172373 -0.000001122 0.000835617 3 6 0.000172425 0.000000126 0.000835499 4 6 0.000345280 0.000036548 -0.000142243 5 6 0.000547133 -0.000011186 -0.001251958 6 6 0.000547004 0.000012391 -0.001251492 7 1 0.000028448 -0.000003101 -0.000013166 8 1 0.000028473 0.000003107 -0.000013265 9 1 0.000048446 0.000004150 -0.000183389 10 1 0.000048436 -0.000003958 -0.000183314 11 6 0.000182578 -0.000124815 0.001324442 12 1 0.000030742 -0.000084986 0.000145904 13 6 0.000182574 0.000123254 0.001324234 14 1 0.000030768 0.000084784 0.000145938 15 1 0.000024809 -0.000042970 0.000170255 16 1 0.000024834 0.000042806 0.000170355 17 16 -0.000803770 0.000000026 0.000199007 18 8 -0.002783255 0.000000678 0.000013530 19 8 0.000827587 0.000000761 -0.001984356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783255 RMS 0.000625838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005580171 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.20961 # 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 1.893369 1.411949 -0.123856 2 6 0 0.708129 0.711847 -0.320120 3 6 0 0.708018 -0.711612 -0.320867 4 6 0 1.893145 -1.412105 -0.125312 5 6 0 3.081249 -0.697682 0.096011 6 6 0 3.081361 0.697109 0.096723 7 1 0 1.900138 2.500148 -0.119696 8 1 0 1.899740 -2.500308 -0.122274 9 1 0 4.007510 -1.242218 0.276319 10 1 0 4.007711 1.241312 0.277581 11 6 0 -0.649695 -1.325194 -0.421768 12 1 0 -0.884972 -1.653489 -1.452775 13 6 0 -0.649491 1.325746 -0.420342 14 1 0 -0.884730 1.655197 -1.450989 15 1 0 -0.743159 2.245817 0.187397 16 1 0 -0.743515 -2.245909 0.184971 17 16 0 -1.703530 0.000053 0.143491 18 8 0 -1.732238 -0.000730 1.588353 19 8 0 -2.953836 0.000546 -0.580315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390488 0.000000 3 C 2.439955 1.423459 0.000000 4 C 2.824054 2.439955 1.390488 0.000000 5 C 2.431037 2.791350 2.409607 1.403915 0.000000 6 C 1.403915 2.409607 2.791350 2.431037 1.394791 7 H 1.088228 2.158489 3.431766 3.912263 3.415797 8 H 3.912263 3.431766 2.158489 1.088228 2.166350 9 H 3.416772 3.880724 3.394822 2.158867 1.089490 10 H 2.158867 3.394822 3.880724 3.416772 2.156617 11 C 3.748050 2.450215 1.493335 2.561538 3.818614 12 H 4.345356 3.068501 2.169324 3.088423 4.363854 13 C 2.561537 1.493335 2.450216 3.748048 4.275430 14 H 3.088412 2.169326 3.068519 4.345382 4.863974 15 H 2.782713 2.171837 3.333262 4.519765 4.826866 16 H 4.519785 3.333272 2.171839 2.782710 4.127195 17 S 3.873320 2.556890 2.556885 3.873308 4.835618 18 O 4.251159 3.178904 3.178888 4.251121 5.087483 19 O 5.069103 3.739470 3.739473 5.069105 6.112871 6 7 8 9 10 6 C 0.000000 7 H 2.166350 0.000000 8 H 3.415797 5.000457 0.000000 9 H 2.156617 4.313136 2.486838 0.000000 10 H 1.089490 2.486838 4.313136 2.483530 0.000000 11 C 4.275433 4.607183 2.823156 4.709965 5.363532 12 H 4.863955 5.175581 3.200306 5.205314 5.942420 13 C 3.818612 2.823157 4.607181 5.363528 4.709963 14 H 4.363855 3.200277 5.175614 5.942442 5.205308 15 H 4.127187 2.673201 5.441187 5.894331 4.856740 16 H 4.826885 5.441210 2.673184 4.856745 5.894355 17 S 4.835624 4.393877 4.393858 5.846097 5.846107 18 O 5.087502 4.729268 4.729207 6.017261 6.017292 19 O 6.112870 5.479164 5.479167 7.123104 7.123104 11 12 13 14 15 11 C 0.000000 12 H 1.107298 0.000000 13 C 2.650941 3.161837 0.000000 14 H 3.161846 3.308687 1.107298 0.000000 15 H 3.623801 4.232595 1.106639 1.747336 0.000000 16 H 1.106639 1.747336 3.623805 4.232603 4.491726 17 S 1.785039 2.439735 1.785040 2.439734 2.442887 18 O 2.639449 3.563416 2.639458 3.563420 2.826293 19 O 2.663040 2.788766 2.663034 2.788753 3.243103 16 17 18 19 16 H 0.000000 17 S 2.442886 0.000000 18 O 2.826284 1.445147 0.000000 19 O 3.243106 1.444701 2.489061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4903995 0.7049045 0.6281963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6140052341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.961395139005E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326335 -0.000035688 -0.000139940 2 6 0.000166430 -0.000000655 0.000802866 3 6 0.000166476 -0.000000295 0.000802762 4 6 0.000326475 0.000035752 -0.000140507 5 6 0.000511352 -0.000011158 -0.001207871 6 6 0.000511239 0.000012327 -0.001207457 7 1 0.000026864 -0.000003036 -0.000013002 8 1 0.000026884 0.000003043 -0.000013089 9 1 0.000044381 0.000004109 -0.000176624 10 1 0.000044374 -0.000003924 -0.000176558 11 6 0.000175692 -0.000120447 0.001288075 12 1 0.000029343 -0.000082454 0.000143525 13 6 0.000175690 0.000118941 0.001287902 14 1 0.000029367 0.000082260 0.000143562 15 1 0.000024218 -0.000043378 0.000165304 16 1 0.000024240 0.000043219 0.000165398 17 16 -0.000759182 0.000000014 0.000194296 18 8 -0.002684641 0.000000629 -0.000012026 19 8 0.000834463 0.000000742 -0.001906616 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684641 RMS 0.000603861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005832905 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.45390 # 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 1.896049 1.411816 -0.125065 2 6 0 0.709379 0.711756 -0.313367 3 6 0 0.709268 -0.711529 -0.314115 4 6 0 1.895825 -1.411971 -0.126526 5 6 0 3.085597 -0.697691 0.085825 6 6 0 3.085708 0.697128 0.086540 7 1 0 1.902792 2.500024 -0.121025 8 1 0 1.902396 -2.500184 -0.123611 9 1 0 4.013234 -1.242246 0.258835 10 1 0 4.013434 1.241357 0.260103 11 6 0 -0.648141 -1.326165 -0.410836 12 1 0 -0.882305 -1.662318 -1.439696 13 6 0 -0.647937 1.326705 -0.409412 14 1 0 -0.882061 1.664007 -1.437904 15 1 0 -0.740768 2.242656 0.204876 16 1 0 -0.741122 -2.242766 0.202459 17 16 0 -1.705795 0.000053 0.144057 18 8 0 -1.749253 -0.000726 1.588552 19 8 0 -2.948739 0.000550 -0.592558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390585 0.000000 3 C 2.439832 1.423286 0.000000 4 C 2.823787 2.439832 1.390585 0.000000 5 C 2.430950 2.791471 2.409789 1.403868 0.000000 6 C 1.403868 2.409789 2.791471 2.430950 1.394819 7 H 1.088237 2.158502 3.431597 3.912005 3.415727 8 H 3.912005 3.431597 2.158502 1.088237 2.166289 9 H 3.416708 3.880850 3.395015 2.158873 1.089488 10 H 2.158873 3.395015 3.880850 3.416708 2.156655 11 C 3.748480 2.450609 1.493215 2.561242 3.818698 12 H 4.347160 3.072182 2.168880 3.083034 4.359125 13 C 2.561241 1.493215 2.450609 3.748479 4.275829 14 H 3.083024 2.168881 3.072199 4.347184 4.862271 15 H 2.784234 2.171441 3.331541 4.518600 4.827099 16 H 4.518618 3.331551 2.171443 2.784231 4.128516 17 S 3.877986 2.559066 2.559062 3.877975 4.842279 18 O 4.268487 3.189012 3.188998 4.268454 5.110745 19 O 5.067759 3.737056 3.737058 5.067761 6.112360 6 7 8 9 10 6 C 0.000000 7 H 2.166289 0.000000 8 H 3.415727 5.000208 0.000000 9 H 2.156655 4.313101 2.486827 0.000000 10 H 1.089488 2.486827 4.313101 2.483603 0.000000 11 C 4.275831 4.607708 2.822421 4.709981 5.364010 12 H 4.862254 5.178875 3.191969 5.198825 5.940446 13 C 3.818696 2.822421 4.607706 5.364007 4.709979 14 H 4.359126 3.191943 5.178905 5.940466 5.198820 15 H 4.128508 2.675978 5.439554 5.894742 4.858815 16 H 4.827116 5.439575 2.675963 4.858819 5.894763 17 S 4.842285 4.397956 4.397940 5.853526 5.853535 18 O 5.110762 4.744874 4.744821 6.042828 6.042855 19 O 6.112360 5.477870 5.477873 7.123095 7.123094 11 12 13 14 15 11 C 0.000000 12 H 1.107422 0.000000 13 C 2.652871 3.170280 0.000000 14 H 3.170287 3.326325 1.107422 0.000000 15 H 3.622730 4.239513 1.106767 1.747434 0.000000 16 H 1.106767 1.747434 3.622733 4.239520 4.485423 17 S 1.784767 2.439239 1.784768 2.439238 2.442180 18 O 2.639468 3.561288 2.639475 3.561291 2.822121 19 O 2.661944 2.784407 2.661939 2.784395 3.246240 16 17 18 19 16 H 0.000000 17 S 2.442180 0.000000 18 O 2.822113 1.445149 0.000000 19 O 3.246243 1.444822 2.489178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925585 0.7034360 0.6267698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5312755691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.964455142083E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308139 -0.000034894 -0.000138025 2 6 0.000160498 -0.000000180 0.000770970 3 6 0.000160539 -0.000000726 0.000770874 4 6 0.000308255 0.000034963 -0.000138517 5 6 0.000477108 -0.000011118 -0.001164582 6 6 0.000477012 0.000012252 -0.001164216 7 1 0.000025331 -0.000002973 -0.000012809 8 1 0.000025348 0.000002980 -0.000012886 9 1 0.000040509 0.000004070 -0.000170003 10 1 0.000040503 -0.000003891 -0.000169946 11 6 0.000168885 -0.000116054 0.001251717 12 1 0.000028003 -0.000079878 0.000141101 13 6 0.000168887 0.000114603 0.001251574 14 1 0.000028026 0.000079692 0.000141142 15 1 0.000023614 -0.000043748 0.000160308 16 1 0.000023635 0.000043592 0.000160396 17 16 -0.000716359 0.000000005 0.000189369 18 8 -0.002587299 0.000000582 -0.000036270 19 8 0.000839366 0.000000722 -0.001830199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587299 RMS 0.000582292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006102601 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.69819 # 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 1.898667 1.411684 -0.126300 2 6 0 0.710623 0.711666 -0.306647 3 6 0 0.710512 -0.711447 -0.307395 4 6 0 1.898445 -1.411839 -0.127765 5 6 0 3.089806 -0.697700 0.075647 6 6 0 3.089916 0.697147 0.076365 7 1 0 1.905383 2.499902 -0.122380 8 1 0 1.904990 -2.500061 -0.124974 9 1 0 4.018755 -1.242272 0.241393 10 1 0 4.018953 1.241401 0.242667 11 6 0 -0.646589 -1.327132 -0.399829 12 1 0 -0.879687 -1.671221 -1.426437 13 6 0 -0.646385 1.327659 -0.398406 14 1 0 -0.879440 1.672892 -1.424639 15 1 0 -0.738357 2.239380 0.222499 16 1 0 -0.738710 -2.239508 0.220090 17 16 0 -1.708000 0.000053 0.144627 18 8 0 -1.766247 -0.000723 1.588605 19 8 0 -2.943432 0.000555 -0.604749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390683 0.000000 3 C 2.439712 1.423113 0.000000 4 C 2.823523 2.439711 1.390683 0.000000 5 C 2.430863 2.791590 2.409968 1.403820 0.000000 6 C 1.403820 2.409968 2.791590 2.430863 1.394848 7 H 1.088245 2.158516 3.431429 3.911750 3.415659 8 H 3.911750 3.431429 2.158516 1.088245 2.166228 9 H 3.416644 3.880974 3.395205 2.158876 1.089485 10 H 2.158876 3.395205 3.880975 3.416644 2.156693 11 C 3.748902 2.451001 1.493097 2.560936 3.818758 12 H 4.349013 3.075901 2.168446 3.077637 4.354409 13 C 2.560936 1.493097 2.451001 3.748900 4.276205 14 H 3.077628 2.168447 3.075915 4.349034 4.860605 15 H 2.785792 2.171048 3.329773 4.517389 4.827301 16 H 4.517405 3.329782 2.171050 2.785790 4.129838 17 S 3.882545 2.561206 2.561203 3.882536 4.848769 18 O 4.285719 3.199119 3.199107 4.285691 5.133816 19 O 5.066174 3.734522 3.734524 5.066176 6.111502 6 7 8 9 10 6 C 0.000000 7 H 2.166228 0.000000 8 H 3.415659 4.999963 0.000000 9 H 2.156693 4.313066 2.486818 0.000000 10 H 1.089485 2.486818 4.313066 2.483674 0.000000 11 C 4.276207 4.608224 2.821677 4.709969 5.364462 12 H 4.860590 5.182224 3.183584 5.192340 5.938514 13 C 3.818756 2.821677 4.608223 5.364459 4.709968 14 H 4.354410 3.183561 5.182250 5.938532 5.192336 15 H 4.129832 2.678839 5.437860 5.895115 4.860902 16 H 4.827316 5.437878 2.678825 4.860906 5.895133 17 S 4.848774 4.401940 4.401926 5.860757 5.860764 18 O 5.133831 4.760406 4.760360 6.068170 6.068193 19 O 6.111501 5.476351 5.476354 7.122684 7.122683 11 12 13 14 15 11 C 0.000000 12 H 1.107545 0.000000 13 C 2.654792 3.178767 0.000000 14 H 3.178774 3.344114 1.107545 0.000000 15 H 3.621564 4.246382 1.106895 1.747534 0.000000 16 H 1.106895 1.747534 3.621566 4.246388 4.478889 17 S 1.784502 2.438750 1.784502 2.438749 2.441487 18 O 2.639482 3.559078 2.639489 3.559081 2.817954 19 O 2.660870 2.780117 2.660865 2.780106 3.249466 16 17 18 19 16 H 0.000000 17 S 2.441486 0.000000 18 O 2.817948 1.445153 0.000000 19 O 3.249468 1.444941 2.489290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946338 0.7020070 0.6253822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4506386633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.967407105316E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290529 -0.000034110 -0.000135881 2 6 0.000154591 0.000000300 0.000739898 3 6 0.000154625 -0.000001164 0.000739814 4 6 0.000290626 0.000034185 -0.000136311 5 6 0.000444359 -0.000011071 -0.001122081 6 6 0.000444280 0.000012169 -0.001121760 7 1 0.000023848 -0.000002910 -0.000012592 8 1 0.000023862 0.000002918 -0.000012658 9 1 0.000036822 0.000004032 -0.000163526 10 1 0.000036817 -0.000003859 -0.000163476 11 6 0.000162168 -0.000111649 0.001215398 12 1 0.000026722 -0.000077263 0.000138637 13 6 0.000162170 0.000110252 0.001215284 14 1 0.000026742 0.000077083 0.000138678 15 1 0.000023001 -0.000044077 0.000155274 16 1 0.000023020 0.000043926 0.000155357 17 16 -0.000675257 -0.000000004 0.000184270 18 8 -0.002491301 0.000000542 -0.000059186 19 8 0.000842374 0.000000702 -0.001755142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491301 RMS 0.000561131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006390668 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.94249 # 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 1.901224 1.411554 -0.127559 2 6 0 0.711861 0.711576 -0.299958 3 6 0 0.711751 -0.711365 -0.300708 4 6 0 1.901003 -1.411708 -0.129028 5 6 0 3.093876 -0.697710 0.065479 6 6 0 3.093986 0.697167 0.066200 7 1 0 1.907911 2.499781 -0.123761 8 1 0 1.907519 -2.499939 -0.126362 9 1 0 4.024075 -1.242298 0.223992 10 1 0 4.024272 1.241444 0.225271 11 6 0 -0.645041 -1.328093 -0.388747 12 1 0 -0.877117 -1.680195 -1.412997 13 6 0 -0.644837 1.328607 -0.387325 14 1 0 -0.876867 1.681848 -1.411193 15 1 0 -0.735927 2.235986 0.240260 16 1 0 -0.736278 -2.236133 0.237859 17 16 0 -1.710147 0.000053 0.145200 18 8 0 -1.783218 -0.000719 1.588513 19 8 0 -2.937915 0.000560 -0.616884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390782 0.000000 3 C 2.439593 1.422942 0.000000 4 C 2.823263 2.439593 1.390782 0.000000 5 C 2.430777 2.791707 2.410145 1.403771 0.000000 6 C 1.403771 2.410145 2.791707 2.430777 1.394878 7 H 1.088254 2.158531 3.431263 3.911499 3.415593 8 H 3.911499 3.431263 2.158531 1.088254 2.166166 9 H 3.416580 3.881097 3.395393 2.158879 1.089483 10 H 2.158879 3.395393 3.881097 3.416580 2.156731 11 C 3.749314 2.451391 1.492980 2.560622 3.818796 12 H 4.350913 3.079656 2.168023 3.072233 4.349708 13 C 2.560622 1.492980 2.451391 3.749313 4.276560 14 H 3.072225 2.168024 3.079668 4.350931 4.858977 15 H 2.787390 2.170657 3.327956 4.516132 4.827475 16 H 4.516145 3.327964 2.170658 2.787388 4.131167 17 S 3.886996 2.563309 2.563306 3.886988 4.855087 18 O 4.302852 3.209222 3.209212 4.302827 5.156692 19 O 5.064347 3.731869 3.731871 5.064349 6.110294 6 7 8 9 10 6 C 0.000000 7 H 2.166166 0.000000 8 H 3.415593 4.999721 0.000000 9 H 2.156731 4.313031 2.486809 0.000000 10 H 1.089483 2.486809 4.313031 2.483743 0.000000 11 C 4.276562 4.608731 2.820928 4.709931 5.364888 12 H 4.858965 5.185625 3.175155 5.185863 5.936625 13 C 3.818795 2.820928 4.608730 5.364886 4.709930 14 H 4.349708 3.175135 5.185648 5.936640 5.185859 15 H 4.131161 2.681787 5.436102 5.895451 4.863006 16 H 4.827488 5.436118 2.681775 4.863009 5.895467 17 S 4.855091 4.405828 4.405816 5.867789 5.867795 18 O 5.156705 4.775858 4.775818 6.093282 6.093303 19 O 6.110294 5.474605 5.474609 7.121872 7.121872 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 C 2.656701 3.187295 0.000000 14 H 3.187301 3.362044 1.107666 0.000000 15 H 3.620299 4.253195 1.107021 1.747635 0.000000 16 H 1.107021 1.747635 3.620302 4.253200 4.472119 17 S 1.784243 2.438268 1.784244 2.438268 2.440806 18 O 2.639493 3.556785 2.639499 3.556788 2.813797 19 O 2.659819 2.775900 2.659814 2.775891 3.252779 16 17 18 19 16 H 0.000000 17 S 2.440806 0.000000 18 O 2.813791 1.445161 0.000000 19 O 3.252781 1.445056 2.489397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966273 0.7006174 0.6240332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3720983712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.970252972566E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273502 -0.000033338 -0.000133539 2 6 0.000148721 0.000000787 0.000709630 3 6 0.000148751 -0.000001610 0.000709557 4 6 0.000273584 0.000033417 -0.000133911 5 6 0.000413071 -0.000011012 -0.001080363 6 6 0.000413003 0.000012075 -0.001080081 7 1 0.000022417 -0.000002849 -0.000012353 8 1 0.000022429 0.000002857 -0.000012411 9 1 0.000033316 0.000003995 -0.000157188 10 1 0.000033312 -0.000003829 -0.000157144 11 6 0.000155546 -0.000107241 0.001179151 12 1 0.000025495 -0.000074612 0.000136132 13 6 0.000155550 0.000105893 0.001179062 14 1 0.000025514 0.000074439 0.000136175 15 1 0.000022380 -0.000044366 0.000150208 16 1 0.000022397 0.000044219 0.000150287 17 16 -0.000635838 -0.000000009 0.000179037 18 8 -0.002396702 0.000000504 -0.000080769 19 8 0.000843554 0.000000681 -0.001681481 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396702 RMS 0.000540377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006698094 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.18678 # 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 1.903719 1.411427 -0.128842 2 6 0 0.713092 0.711487 -0.293301 3 6 0 0.712982 -0.711284 -0.294051 4 6 0 1.903499 -1.411580 -0.130314 5 6 0 3.097808 -0.697721 0.055321 6 6 0 3.097917 0.697188 0.056044 7 1 0 1.910374 2.499662 -0.125167 8 1 0 1.909984 -2.499820 -0.127774 9 1 0 4.029194 -1.242323 0.206633 10 1 0 4.029390 1.241487 0.207917 11 6 0 -0.643496 -1.329047 -0.377592 12 1 0 -0.874594 -1.689237 -1.399377 13 6 0 -0.643292 1.329548 -0.376170 14 1 0 -0.874342 1.690872 -1.397565 15 1 0 -0.733479 2.232471 0.258157 16 1 0 -0.733828 -2.232637 0.255763 17 16 0 -1.712235 0.000053 0.145777 18 8 0 -1.800162 -0.000716 1.588272 19 8 0 -2.932188 0.000565 -0.628962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390882 0.000000 3 C 2.439477 1.422771 0.000000 4 C 2.823007 2.439477 1.390882 0.000000 5 C 2.430693 2.791823 2.410319 1.403720 0.000000 6 C 1.403720 2.410319 2.791823 2.430693 1.394909 7 H 1.088262 2.158546 3.431099 3.911251 3.415528 8 H 3.911251 3.431099 2.158546 1.088262 2.166105 9 H 3.416515 3.881217 3.395578 2.158880 1.089480 10 H 2.158880 3.395578 3.881217 3.416515 2.156770 11 C 3.749717 2.451778 1.492864 2.560301 3.818814 12 H 4.352861 3.083444 2.167611 3.066825 4.345023 13 C 2.560301 1.492864 2.451779 3.749716 4.276895 14 H 3.066818 2.167612 3.083455 4.352877 4.857389 15 H 2.789031 2.170268 3.326090 4.514827 4.827621 16 H 4.514839 3.326097 2.170270 2.789029 4.132503 17 S 3.891338 2.565373 2.565371 3.891332 4.861233 18 O 4.319880 3.219317 3.219307 4.319858 5.179369 19 O 5.062277 3.729095 3.729097 5.062279 6.108740 6 7 8 9 10 6 C 0.000000 7 H 2.166105 0.000000 8 H 3.415528 4.999483 0.000000 9 H 2.156770 4.312997 2.486801 0.000000 10 H 1.089480 2.486801 4.312997 2.483810 0.000000 11 C 4.276896 4.609228 2.820174 4.709870 5.365289 12 H 4.857378 5.189079 3.166685 5.179396 5.934778 13 C 3.818813 2.820174 4.609228 5.365287 4.709869 14 H 4.345024 3.166668 5.189098 5.934792 5.179393 15 H 4.132498 2.684826 5.434281 5.895753 4.865130 16 H 4.827632 5.434296 2.684815 4.865133 5.895767 17 S 4.861236 4.409621 4.409610 5.874624 5.874629 18 O 5.179380 4.791226 4.791192 6.118162 6.118180 19 O 6.108739 5.472633 5.472636 7.120663 7.120662 11 12 13 14 15 11 C 0.000000 12 H 1.107785 0.000000 13 C 2.658596 3.195859 0.000000 14 H 3.195864 3.380110 1.107785 0.000000 15 H 3.618934 4.259944 1.107147 1.747738 0.000000 16 H 1.107147 1.747738 3.618936 4.259949 4.465108 17 S 1.783991 2.437795 1.783991 2.437794 2.440140 18 O 2.639500 3.554409 2.639505 3.554411 2.809652 19 O 2.658790 2.771762 2.658787 2.771754 3.256180 16 17 18 19 16 H 0.000000 17 S 2.440139 0.000000 18 O 2.809647 1.445172 0.000000 19 O 3.256181 1.445167 2.489500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985408 0.6992669 0.6227227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2956583939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.972994682482E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257034 -0.000032573 -0.000131024 2 6 0.000142910 0.000001295 0.000680149 3 6 0.000142936 -0.000002080 0.000680083 4 6 0.000257101 0.000032654 -0.000131342 5 6 0.000383216 -0.000010917 -0.001039424 6 6 0.000383161 0.000011945 -0.001039178 7 1 0.000021035 -0.000002789 -0.000012096 8 1 0.000021045 0.000002797 -0.000012146 9 1 0.000029990 0.000003957 -0.000150985 10 1 0.000029987 -0.000003798 -0.000150948 11 6 0.000149027 -0.000102841 0.001143004 12 1 0.000024322 -0.000071930 0.000133591 13 6 0.000149030 0.000101544 0.001142935 14 1 0.000024340 0.000071764 0.000133636 15 1 0.000021752 -0.000044612 0.000145115 16 1 0.000021768 0.000044469 0.000145189 17 16 -0.000598093 -0.000000016 0.000173689 18 8 -0.002303554 0.000000471 -0.000101014 19 8 0.000842993 0.000000660 -0.001609233 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303554 RMS 0.000520030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007026333 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.43108 # 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 1.906150 1.411301 -0.130147 2 6 0 0.714316 0.711399 -0.286675 3 6 0 0.714206 -0.711203 -0.287426 4 6 0 1.905931 -1.411453 -0.131623 5 6 0 3.101602 -0.697732 0.045173 6 6 0 3.101711 0.697209 0.045898 7 1 0 1.912772 2.499545 -0.126595 8 1 0 1.912383 -2.499702 -0.129208 9 1 0 4.034114 -1.242347 0.189316 10 1 0 4.034309 1.241528 0.190604 11 6 0 -0.641956 -1.329993 -0.366365 12 1 0 -0.872118 -1.698342 -1.385576 13 6 0 -0.641751 1.330481 -0.364944 14 1 0 -0.871863 1.699960 -1.383757 15 1 0 -0.731013 2.228834 0.276183 16 1 0 -0.731361 -2.229018 0.273797 17 16 0 -1.714264 0.000053 0.146357 18 8 0 -1.817076 -0.000713 1.587881 19 8 0 -2.926253 0.000570 -0.640980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390983 0.000000 3 C 2.439363 1.422603 0.000000 4 C 2.822754 2.439363 1.390983 0.000000 5 C 2.430609 2.791936 2.410490 1.403668 0.000000 6 C 1.403668 2.410490 2.791937 2.430609 1.394941 7 H 1.088270 2.158562 3.430938 3.911008 3.415465 8 H 3.911008 3.430938 2.158562 1.088270 2.166044 9 H 3.416450 3.881334 3.395760 2.158880 1.089478 10 H 2.158880 3.395760 3.881334 3.416450 2.156808 11 C 3.750111 2.452163 1.492751 2.559974 3.818814 12 H 4.354854 3.087265 2.167210 3.061414 4.340358 13 C 2.559973 1.492751 2.452163 3.750110 4.277211 14 H 3.061409 2.167211 3.087275 4.354868 4.855841 15 H 2.790717 2.169883 3.324174 4.513477 4.827742 16 H 4.513487 3.324180 2.169885 2.790715 4.133850 17 S 3.895571 2.567397 2.567395 3.895565 4.867207 18 O 4.336798 3.229398 3.229390 4.336780 5.201843 19 O 5.059964 3.726198 3.726200 5.059966 6.106838 6 7 8 9 10 6 C 0.000000 7 H 2.166044 0.000000 8 H 3.415465 4.999248 0.000000 9 H 2.156808 4.312963 2.486793 0.000000 10 H 1.089478 2.486793 4.312963 2.483876 0.000000 11 C 4.277212 4.609716 2.819417 4.709787 5.365667 12 H 4.855831 5.192582 3.158178 5.172942 5.932976 13 C 3.818813 2.819417 4.609716 5.365666 4.709786 14 H 4.340359 3.158163 5.192599 5.932988 5.172939 15 H 4.133846 2.687958 5.432397 5.896023 4.867278 16 H 4.827752 5.432410 2.687949 4.867280 5.896035 17 S 4.867209 4.413315 4.413307 5.881263 5.881267 18 O 5.201853 4.806505 4.806475 6.142806 6.142821 19 O 6.106837 5.470433 5.470437 7.119055 7.119054 11 12 13 14 15 11 C 0.000000 12 H 1.107902 0.000000 13 C 2.660474 3.204455 0.000000 14 H 3.204459 3.398302 1.107902 0.000000 15 H 3.617464 4.266622 1.107271 1.747841 0.000000 16 H 1.107271 1.747841 3.617466 4.266626 4.457853 17 S 1.783746 2.437329 1.783746 2.437328 2.439488 18 O 2.639502 3.551948 2.639506 3.551950 2.805523 19 O 2.657786 2.767706 2.657783 2.767700 3.259666 16 17 18 19 16 H 0.000000 17 S 2.439487 0.000000 18 O 2.805519 1.445186 0.000000 19 O 3.259668 1.445275 2.489598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003760 0.6979556 0.6214504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2213211135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.975634166099E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241180 -0.000031826 -0.000128344 2 6 0.000137145 0.000001783 0.000651438 3 6 0.000137166 -0.000002532 0.000651382 4 6 0.000241235 0.000031910 -0.000128615 5 6 0.000354730 -0.000010844 -0.000999262 6 6 0.000354684 0.000011836 -0.000999049 7 1 0.000019706 -0.000002729 -0.000011825 8 1 0.000019714 0.000002737 -0.000011867 9 1 0.000026828 0.000003921 -0.000144920 10 1 0.000026826 -0.000003768 -0.000144888 11 6 0.000142608 -0.000098455 0.001106978 12 1 0.000023200 -0.000069221 0.000131013 13 6 0.000142613 0.000097207 0.001106928 14 1 0.000023216 0.000069061 0.000131058 15 1 0.000021118 -0.000044814 0.000140002 16 1 0.000021133 0.000044675 0.000140072 17 16 -0.000561916 -0.000000021 0.000168271 18 8 -0.002211902 0.000000439 -0.000119931 19 8 0.000840716 0.000000639 -0.001538442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211902 RMS 0.000500087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007377494 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67537 # 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 1.908518 1.411177 -0.131476 2 6 0 0.715530 0.711312 -0.280080 3 6 0 0.715421 -0.711123 -0.280831 4 6 0 1.908299 -1.411329 -0.132954 5 6 0 3.105258 -0.697743 0.035035 6 6 0 3.105367 0.697230 0.035762 7 1 0 1.915105 2.499430 -0.128045 8 1 0 1.914716 -2.499586 -0.130663 9 1 0 4.038836 -1.242370 0.172040 10 1 0 4.039030 1.241569 0.173333 11 6 0 -0.640419 -1.330929 -0.355067 12 1 0 -0.869688 -1.707507 -1.371594 13 6 0 -0.640215 1.331405 -0.353647 14 1 0 -0.869431 1.709107 -1.369768 15 1 0 -0.728532 2.225072 0.294335 16 1 0 -0.728878 -2.225276 0.291957 17 16 0 -1.716233 0.000053 0.146939 18 8 0 -1.833956 -0.000710 1.587339 19 8 0 -2.920111 0.000575 -0.652935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391083 0.000000 3 C 2.439251 1.422436 0.000000 4 C 2.822506 2.439251 1.391083 0.000000 5 C 2.430526 2.792048 2.410658 1.403616 0.000000 6 C 1.403616 2.410658 2.792048 2.430526 1.394973 7 H 1.088279 2.158578 3.430778 3.910768 3.415403 8 H 3.910768 3.430778 2.158578 1.088279 2.165983 9 H 3.416386 3.881450 3.395940 2.158879 1.089476 10 H 2.158879 3.395940 3.881450 3.416386 2.156846 11 C 3.750496 2.452544 1.492639 2.559641 3.818796 12 H 4.356892 3.091117 2.166821 3.056004 4.335715 13 C 2.559641 1.492639 2.452544 3.750495 4.277509 14 H 3.055999 2.166822 3.091125 4.356904 4.854333 15 H 2.792449 2.169502 3.322207 4.512080 4.827839 16 H 4.512089 3.322212 2.169503 2.792447 4.135211 17 S 3.899693 2.569379 2.569377 3.899688 4.873009 18 O 4.353603 3.239461 3.239455 4.353587 5.224111 19 O 5.057407 3.723178 3.723179 5.057409 6.104590 6 7 8 9 10 6 C 0.000000 7 H 2.165983 0.000000 8 H 3.415403 4.999017 0.000000 9 H 2.156846 4.312929 2.486786 0.000000 10 H 1.089476 2.486786 4.312929 2.483939 0.000000 11 C 4.277510 4.610195 2.818659 4.709684 5.366023 12 H 4.854325 5.196133 3.149636 5.166504 5.931219 13 C 3.818796 2.818659 4.610194 5.366021 4.709683 14 H 4.335716 3.149623 5.196148 5.931229 5.166502 15 H 4.135208 2.691188 5.430449 5.896263 4.869453 16 H 4.827848 5.430460 2.691180 4.869454 5.896273 17 S 4.873012 4.416913 4.416905 5.887705 5.887709 18 O 5.224119 4.821690 4.821666 6.167210 6.167223 19 O 6.104589 5.468006 5.468009 7.117053 7.117052 11 12 13 14 15 11 C 0.000000 12 H 1.108017 0.000000 13 C 2.662335 3.213076 0.000000 14 H 3.213080 3.416614 1.108017 0.000000 15 H 3.615886 4.273222 1.107394 1.747946 0.000000 16 H 1.107394 1.747946 3.615888 4.273225 4.450349 17 S 1.783507 2.436872 1.783508 2.436871 2.438850 18 O 2.639499 3.549402 2.639503 3.549404 2.801415 19 O 2.656806 2.763738 2.656804 2.763733 3.263238 16 17 18 19 16 H 0.000000 17 S 2.438850 0.000000 18 O 2.801411 1.445203 0.000000 19 O 3.263239 1.445379 2.489691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021347 0.6966832 0.6202162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1490894181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.978173344025E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225904 -0.000031093 -0.000125520 2 6 0.000131449 0.000002271 0.000623485 3 6 0.000131465 -0.000002983 0.000623434 4 6 0.000225950 0.000031179 -0.000125748 5 6 0.000327592 -0.000010764 -0.000959877 6 6 0.000327554 0.000011721 -0.000959690 7 1 0.000018428 -0.000002671 -0.000011540 8 1 0.000018435 0.000002679 -0.000011576 9 1 0.000023829 0.000003886 -0.000138988 10 1 0.000023828 -0.000003739 -0.000138962 11 6 0.000136300 -0.000094093 0.001071098 12 1 0.000022126 -0.000066488 0.000128401 13 6 0.000136307 0.000092892 0.001071067 14 1 0.000022141 0.000066334 0.000128446 15 1 0.000020480 -0.000044971 0.000134873 16 1 0.000020495 0.000044836 0.000134940 17 16 -0.000527306 -0.000000025 0.000162797 18 8 -0.002121784 0.000000412 -0.000137525 19 8 0.000836805 0.000000617 -0.001469117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121784 RMS 0.000480546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007752899 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.91966 # 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 1.910820 1.411056 -0.132825 2 6 0 0.716735 0.711226 -0.273515 3 6 0 0.716626 -0.711045 -0.274266 4 6 0 1.910602 -1.411206 -0.134306 5 6 0 3.108777 -0.697755 0.024908 6 6 0 3.108885 0.697252 0.025637 7 1 0 1.917370 2.499318 -0.129517 8 1 0 1.916983 -2.499472 -0.132139 9 1 0 4.043362 -1.242392 0.154807 10 1 0 4.043555 1.241608 0.156103 11 6 0 -0.638888 -1.331855 -0.343700 12 1 0 -0.867303 -1.716727 -1.357433 13 6 0 -0.638683 1.332319 -0.342280 14 1 0 -0.867044 1.718310 -1.355599 15 1 0 -0.726035 2.221184 0.312609 16 1 0 -0.726380 -2.221406 0.310237 17 16 0 -1.718144 0.000053 0.147523 18 8 0 -1.850799 -0.000707 1.586645 19 8 0 -2.913760 0.000580 -0.664825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391184 0.000000 3 C 2.439142 1.422271 0.000000 4 C 2.822263 2.439142 1.391184 0.000000 5 C 2.430445 2.792158 2.410823 1.403562 0.000000 6 C 1.403562 2.410823 2.792158 2.430445 1.395007 7 H 1.088286 2.158594 3.430622 3.910533 3.415343 8 H 3.910533 3.430622 2.158594 1.088286 2.165923 9 H 3.416322 3.881563 3.396116 2.158877 1.089474 10 H 2.158877 3.396116 3.881563 3.416322 2.156884 11 C 3.750872 2.452921 1.492530 2.559305 3.818763 12 H 4.358974 3.094998 2.166443 3.050596 4.331095 13 C 2.559304 1.492530 2.452921 3.750872 4.277790 14 H 3.050592 2.166444 3.095005 4.358984 4.852867 15 H 2.794230 2.169124 3.320189 4.510637 4.827914 16 H 4.510644 3.320193 2.169125 2.794229 4.136588 17 S 3.903704 2.571318 2.571317 3.903700 4.878641 18 O 4.370289 3.249504 3.249498 4.370276 5.246169 19 O 5.054606 3.720032 3.720034 5.054608 6.101996 6 7 8 9 10 6 C 0.000000 7 H 2.165923 0.000000 8 H 3.415343 4.998790 0.000000 9 H 2.156885 4.312896 2.486780 0.000000 10 H 1.089474 2.486780 4.312896 2.484001 0.000000 11 C 4.277790 4.610663 2.817901 4.709562 5.366357 12 H 4.852860 5.199732 3.141064 5.160086 5.929508 13 C 3.818762 2.817901 4.610663 5.366356 4.709562 14 H 4.331095 3.141053 5.199744 5.929517 5.160084 15 H 4.136585 2.694517 5.428437 5.896474 4.871658 16 H 4.827921 5.428447 2.694510 4.871659 5.896483 17 S 4.878642 4.420411 4.420405 5.893952 5.893955 18 O 5.246175 4.836779 4.836758 6.191371 6.191381 19 O 6.101996 5.465351 5.465354 7.114656 7.114655 11 12 13 14 15 11 C 0.000000 12 H 1.108130 0.000000 13 C 2.664174 3.221720 0.000000 14 H 3.221723 3.435037 1.108130 0.000000 15 H 3.614197 4.279735 1.107515 1.748051 0.000000 16 H 1.107515 1.748051 3.614198 4.279738 4.442591 17 S 1.783276 2.436423 1.783276 2.436422 2.438228 18 O 2.639492 3.546771 2.639495 3.546772 2.797331 19 O 2.655852 2.759862 2.655850 2.759857 3.266894 16 17 18 19 16 H 0.000000 17 S 2.438227 0.000000 18 O 2.797328 1.445223 0.000000 19 O 3.266895 1.445479 2.489780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038185 0.6954497 0.6190199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0789655637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.980614123950E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211203 -0.000030374 -0.000122563 2 6 0.000125829 0.000002761 0.000596274 3 6 0.000125844 -0.000003438 0.000596230 4 6 0.000211240 0.000030461 -0.000122754 5 6 0.000301767 -0.000010675 -0.000921261 6 6 0.000301737 0.000011596 -0.000921103 7 1 0.000017201 -0.000002613 -0.000011244 8 1 0.000017206 0.000002622 -0.000011274 9 1 0.000020990 0.000003852 -0.000133188 10 1 0.000020989 -0.000003711 -0.000133167 11 6 0.000130105 -0.000089765 0.001035388 12 1 0.000021101 -0.000063735 0.000125754 13 6 0.000130111 0.000088611 0.001035370 14 1 0.000021115 0.000063586 0.000125800 15 1 0.000019839 -0.000045081 0.000129734 16 1 0.000019853 0.000044951 0.000129798 17 16 -0.000494225 -0.000000029 0.000157286 18 8 -0.002033227 0.000000387 -0.000153807 19 8 0.000831322 0.000000595 -0.001401273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033227 RMS 0.000461404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008154612 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16396 # 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 1.913057 1.410937 -0.134196 2 6 0 0.717930 0.711141 -0.266980 3 6 0 0.717821 -0.710967 -0.267731 4 6 0 1.912839 -1.411087 -0.135679 5 6 0 3.112159 -0.697767 0.014793 6 6 0 3.112267 0.697274 0.015524 7 1 0 1.919568 2.499207 -0.131009 8 1 0 1.919181 -2.499360 -0.133635 9 1 0 4.047692 -1.242414 0.137616 10 1 0 4.047884 1.241647 0.138915 11 6 0 -0.637362 -1.332770 -0.332266 12 1 0 -0.864963 -1.725998 -1.343091 13 6 0 -0.637157 1.333220 -0.330846 14 1 0 -0.864702 1.727564 -1.341249 15 1 0 -0.723524 2.217166 0.330998 16 1 0 -0.723868 -2.217409 0.328633 17 16 0 -1.719995 0.000053 0.148109 18 8 0 -1.867602 -0.000704 1.585797 19 8 0 -2.907204 0.000585 -0.676647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391285 0.000000 3 C 2.439036 1.422109 0.000000 4 C 2.822024 2.439036 1.391284 0.000000 5 C 2.430365 2.792265 2.410985 1.403508 0.000000 6 C 1.403508 2.410985 2.792265 2.430365 1.395041 7 H 1.088294 2.158611 3.430467 3.910302 3.415285 8 H 3.910302 3.430467 2.158611 1.088294 2.165864 9 H 3.416258 3.881673 3.396289 2.158874 1.089472 10 H 2.158874 3.396289 3.881673 3.416258 2.156922 11 C 3.751239 2.453294 1.492422 2.558965 3.818715 12 H 4.361099 3.098905 2.166077 3.045192 4.326500 13 C 2.558965 1.492422 2.453294 3.751238 4.278054 14 H 3.045189 2.166078 3.098911 4.361107 4.851443 15 H 2.796063 2.168750 3.318119 4.509148 4.827968 16 H 4.509154 3.318123 2.168751 2.796062 4.137983 17 S 3.907602 2.573213 2.573212 3.907599 4.884100 18 O 4.386853 3.259521 3.259517 4.386842 5.268013 19 O 5.051560 3.716761 3.716762 5.051561 6.099058 6 7 8 9 10 6 C 0.000000 7 H 2.165864 0.000000 8 H 3.415285 4.998568 0.000000 9 H 2.156922 4.312864 2.486775 0.000000 10 H 1.089472 2.486775 4.312864 2.484061 0.000000 11 C 4.278054 4.611121 2.817144 4.709425 5.366672 12 H 4.851437 5.203375 3.132464 5.153690 5.927844 13 C 3.818714 2.817144 4.611121 5.366671 4.709424 14 H 4.326501 3.132455 5.203386 5.927851 5.153689 15 H 4.137981 2.697949 5.426362 5.896659 4.873897 16 H 4.827974 5.426369 2.697943 4.873898 5.896667 17 S 4.884102 4.423810 4.423805 5.900004 5.900007 18 O 5.268018 4.851765 4.851748 6.215285 6.215294 19 O 6.099057 5.462468 5.462471 7.111866 7.111865 11 12 13 14 15 11 C 0.000000 12 H 1.108241 0.000000 13 C 2.665990 3.230380 0.000000 14 H 3.230382 3.453562 1.108241 0.000000 15 H 3.612394 4.286155 1.107635 1.748157 0.000000 16 H 1.107635 1.748157 3.612395 4.286157 4.434576 17 S 1.783051 2.435982 1.783051 2.435982 2.437621 18 O 2.639480 3.544052 2.639482 3.544053 2.793275 19 O 2.654923 2.756081 2.654921 2.756077 3.270633 16 17 18 19 16 H 0.000000 17 S 2.437621 0.000000 18 O 2.793272 1.445245 0.000000 19 O 3.270633 1.445575 2.489865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054292 0.6942549 0.6178613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0109515024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.982958397886E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197078 -0.000029671 -0.000119487 2 6 0.000120293 0.000003244 0.000569793 3 6 0.000120305 -0.000003889 0.000569757 4 6 0.000197108 0.000029759 -0.000119645 5 6 0.000277219 -0.000010583 -0.000883419 6 6 0.000277194 0.000011471 -0.000883279 7 1 0.000016023 -0.000002557 -0.000010937 8 1 0.000016027 0.000002566 -0.000010962 9 1 0.000018304 0.000003818 -0.000127520 10 1 0.000018304 -0.000003683 -0.000127503 11 6 0.000124025 -0.000085481 0.000999865 12 1 0.000020123 -0.000060967 0.000123076 13 6 0.000124032 0.000084370 0.000999858 14 1 0.000020135 0.000060823 0.000123121 15 1 0.000019196 -0.000045143 0.000124590 16 1 0.000019208 0.000045018 0.000124651 17 16 -0.000462635 -0.000000032 0.000151749 18 8 -0.001946261 0.000000366 -0.000168788 19 8 0.000824322 0.000000571 -0.001334921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946261 RMS 0.000442657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008581877 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.40825 # 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 1.915227 1.410820 -0.135587 2 6 0 0.719114 0.711058 -0.260474 3 6 0 0.719005 -0.710891 -0.261225 4 6 0 1.915009 -1.410969 -0.137072 5 6 0 3.115403 -0.697779 0.004690 6 6 0 3.115511 0.697296 0.005422 7 1 0 1.921698 2.499099 -0.132520 8 1 0 1.921312 -2.499251 -0.135150 9 1 0 4.051827 -1.242434 0.120467 10 1 0 4.052020 1.241685 0.121769 11 6 0 -0.635842 -1.333671 -0.320765 12 1 0 -0.862668 -1.735317 -1.328569 13 6 0 -0.635637 1.334110 -0.319345 14 1 0 -0.862405 1.736865 -1.326719 15 1 0 -0.720999 2.213018 0.349498 16 1 0 -0.721342 -2.213280 0.347140 17 16 0 -1.721788 0.000053 0.148697 18 8 0 -1.884361 -0.000701 1.584794 19 8 0 -2.900441 0.000591 -0.688400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391384 0.000000 3 C 2.438932 1.421948 0.000000 4 C 2.821790 2.438932 1.391384 0.000000 5 C 2.430286 2.792371 2.411143 1.403454 0.000000 6 C 1.403454 2.411143 2.792371 2.430286 1.395075 7 H 1.088302 2.158627 3.430316 3.910076 3.415228 8 H 3.910076 3.430316 2.158627 1.088302 2.165805 9 H 3.416194 3.881781 3.396459 2.158871 1.089469 10 H 2.158871 3.396459 3.881781 3.416194 2.156960 11 C 3.751596 2.453662 1.492317 2.558624 3.818654 12 H 4.363265 3.102839 2.165723 3.039795 4.321934 13 C 2.558624 1.492317 2.453662 3.751596 4.278302 14 H 3.039792 2.165724 3.102844 4.363272 4.850061 15 H 2.797949 2.168381 3.315997 4.507613 4.828003 16 H 4.507619 3.316000 2.168382 2.797947 4.139400 17 S 3.911388 2.575063 2.575062 3.911386 4.889389 18 O 4.403291 3.269510 3.269506 4.403282 5.289640 19 O 5.048268 3.713363 3.713364 5.048269 6.095775 6 7 8 9 10 6 C 0.000000 7 H 2.165805 0.000000 8 H 3.415228 4.998350 0.000000 9 H 2.156960 4.312832 2.486770 0.000000 10 H 1.089469 2.486770 4.312832 2.484119 0.000000 11 C 4.278303 4.611569 2.816392 4.709273 5.366967 12 H 4.850056 5.207062 3.123842 5.147320 5.926227 13 C 3.818654 2.816392 4.611569 5.366967 4.709272 14 H 4.321934 3.123834 5.207071 5.926234 5.147318 15 H 4.139398 2.701487 5.424221 5.896819 4.876172 16 H 4.828008 5.424228 2.701481 4.876173 5.896826 17 S 4.889390 4.427110 4.427106 5.905861 5.905864 18 O 5.289644 4.866646 4.866632 6.238949 6.238956 19 O 6.095775 5.459356 5.459359 7.108686 7.108685 11 12 13 14 15 11 C 0.000000 12 H 1.108350 0.000000 13 C 2.667781 3.239051 0.000000 14 H 3.239054 3.472182 1.108349 0.000000 15 H 3.610473 4.292474 1.107754 1.748263 0.000000 16 H 1.107754 1.748263 3.610474 4.292476 4.426299 17 S 1.782833 2.435551 1.782833 2.435551 2.437030 18 O 2.639463 3.541248 2.639465 3.541248 2.789251 19 O 2.654020 2.752401 2.654018 2.752398 3.274452 16 17 18 19 16 H 0.000000 17 S 2.437030 0.000000 18 O 2.789249 1.445270 0.000000 19 O 3.274453 1.445668 2.489946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069685 0.6930988 0.6167403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9450513580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.985208039316E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183514 -0.000028984 -0.000116306 2 6 0.000114850 0.000003715 0.000544039 3 6 0.000114860 -0.000004328 0.000544005 4 6 0.000183538 0.000029072 -0.000116434 5 6 0.000253913 -0.000010481 -0.000846344 6 6 0.000253893 0.000011334 -0.000846226 7 1 0.000014897 -0.000002500 -0.000010620 8 1 0.000014900 0.000002508 -0.000010641 9 1 0.000015769 0.000003784 -0.000121980 10 1 0.000015769 -0.000003655 -0.000121965 11 6 0.000118087 -0.000081289 0.000964545 12 1 0.000019188 -0.000058175 0.000120339 13 6 0.000118094 0.000080223 0.000964550 14 1 0.000019199 0.000058036 0.000120384 15 1 0.000018548 -0.000045156 0.000119458 16 1 0.000018560 0.000045035 0.000119517 17 16 -0.000432505 -0.000000033 0.000146187 18 8 -0.001860920 0.000000346 -0.000182423 19 8 0.000815847 0.000000548 -0.001270085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860920 RMS 0.000424303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009033998 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.65254 # 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 1.917330 1.410707 -0.136998 2 6 0 0.720286 0.710975 -0.253997 3 6 0 0.720176 -0.710815 -0.254749 4 6 0 1.917112 -1.410854 -0.138484 5 6 0 3.118511 -0.697791 -0.005402 6 6 0 3.118619 0.697318 -0.004668 7 1 0 1.923759 2.498993 -0.134050 8 1 0 1.923374 -2.499144 -0.136683 9 1 0 4.055770 -1.242453 0.103361 10 1 0 4.055961 1.241722 0.104665 11 6 0 -0.634327 -1.334560 -0.309199 12 1 0 -0.860415 -1.744677 -1.313869 13 6 0 -0.634122 1.334985 -0.307780 14 1 0 -0.860150 1.746208 -1.312011 15 1 0 -0.718462 2.208738 0.368104 16 1 0 -0.718804 -2.209020 0.365752 17 16 0 -1.723521 0.000053 0.149285 18 8 0 -1.901073 -0.000698 1.583635 19 8 0 -2.893474 0.000596 -0.700080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391484 0.000000 3 C 2.438831 1.421791 0.000000 4 C 2.821561 2.438831 1.391484 0.000000 5 C 2.430209 2.792474 2.411297 1.403399 0.000000 6 C 1.403399 2.411297 2.792474 2.430209 1.395110 7 H 1.088309 2.158644 3.430168 3.909855 3.415174 8 H 3.909855 3.430168 2.158644 1.088309 2.165747 9 H 3.416132 3.881886 3.396625 2.158866 1.089468 10 H 2.158866 3.396625 3.881886 3.416132 2.156997 11 C 3.751945 2.454024 1.492213 2.558282 3.818581 12 H 4.365471 3.106795 2.165381 3.034407 4.317397 13 C 2.558282 1.492213 2.454024 3.751945 4.278536 14 H 3.034405 2.165382 3.106799 4.365477 4.848722 15 H 2.799889 2.168017 3.313823 4.506033 4.828021 16 H 4.506038 3.313825 2.168018 2.799888 4.140840 17 S 3.915060 2.576866 2.576865 3.915058 4.894506 18 O 4.419598 3.279465 3.279462 4.419590 5.311046 19 O 5.044730 3.709836 3.709837 5.044732 6.092150 6 7 8 9 10 6 C 0.000000 7 H 2.165747 0.000000 8 H 3.415174 4.998138 0.000000 9 H 2.156997 4.312801 2.486766 0.000000 10 H 1.089468 2.486766 4.312801 2.484175 0.000000 11 C 4.278536 4.612007 2.815644 4.709108 5.367245 12 H 4.848718 5.210790 3.115200 5.140977 5.924658 13 C 3.818581 2.815644 4.612006 5.367244 4.709107 14 H 4.317397 3.115193 5.210798 5.924664 5.140976 15 H 4.140838 2.705132 5.422016 5.896957 4.878488 16 H 4.828025 5.422022 2.705127 4.878488 5.896962 17 S 4.894507 4.430308 4.430305 5.911525 5.911527 18 O 5.311050 4.881418 4.881406 6.262360 6.262366 19 O 6.092149 5.456016 5.456018 7.105116 7.105115 11 12 13 14 15 11 C 0.000000 12 H 1.108455 0.000000 13 C 2.669545 3.247729 0.000000 14 H 3.247731 3.490886 1.108455 0.000000 15 H 3.608432 4.298683 1.107870 1.748369 0.000000 16 H 1.107870 1.748369 3.608433 4.298685 4.417759 17 S 1.782622 2.435129 1.782622 2.435129 2.436456 18 O 2.639442 3.538356 2.639444 3.538357 2.785264 19 O 2.653144 2.748825 2.653142 2.748822 3.278351 16 17 18 19 16 H 0.000000 17 S 2.436456 0.000000 18 O 2.785262 1.445298 0.000000 19 O 3.278352 1.445756 2.490023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084380 0.6919811 0.6156566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8812615412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.987364899573E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.02D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170515 -0.000028315 -0.000113020 2 6 0.000109512 0.000004201 0.000518981 3 6 0.000109519 -0.000004784 0.000518953 4 6 0.000170534 0.000028403 -0.000113124 5 6 0.000231816 -0.000010378 -0.000810025 6 6 0.000231800 0.000011197 -0.000809926 7 1 0.000013818 -0.000002448 -0.000010297 8 1 0.000013820 0.000002456 -0.000010314 9 1 0.000013376 0.000003751 -0.000116569 10 1 0.000013377 -0.000003628 -0.000116557 11 6 0.000112236 -0.000077107 0.000929449 12 1 0.000018297 -0.000055386 0.000117597 13 6 0.000112243 0.000076083 0.000929462 14 1 0.000018308 0.000055252 0.000117641 15 1 0.000017901 -0.000045117 0.000114318 16 1 0.000017912 0.000045000 0.000114375 17 16 -0.000403785 -0.000000035 0.000140650 18 8 -0.001777191 0.000000329 -0.000194856 19 8 0.000805989 0.000000525 -0.001206737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777191 RMS 0.000406333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009527044 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.89684 # 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 1.919364 1.410595 -0.138427 2 6 0 0.721445 0.710894 -0.247548 3 6 0 0.721335 -0.710742 -0.248300 4 6 0 1.919147 -1.410742 -0.139915 5 6 0 3.121483 -0.697803 -0.015480 6 6 0 3.121590 0.697341 -0.014746 7 1 0 1.925751 2.498890 -0.135597 8 1 0 1.925366 -2.499039 -0.138233 9 1 0 4.059520 -1.242472 0.086297 10 1 0 4.059711 1.241757 0.087603 11 6 0 -0.632819 -1.335433 -0.297571 12 1 0 -0.858206 -1.754075 -1.298991 13 6 0 -0.632614 1.335845 -0.296151 14 1 0 -0.857939 1.755589 -1.297124 15 1 0 -0.715914 2.204324 0.386810 16 1 0 -0.716254 -2.204626 0.384465 17 16 0 -1.725195 0.000053 0.149874 18 8 0 -1.917736 -0.000695 1.582319 19 8 0 -2.886302 0.000601 -0.711686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391582 0.000000 3 C 2.438733 1.421636 0.000000 4 C 2.821338 2.438733 1.391582 0.000000 5 C 2.430134 2.792574 2.411448 1.403345 0.000000 6 C 1.403345 2.411448 2.792574 2.430134 1.395145 7 H 1.088317 2.158660 3.430022 3.909639 3.415121 8 H 3.909639 3.430022 2.158660 1.088317 2.165690 9 H 3.416070 3.881989 3.396788 2.158861 1.089466 10 H 2.158861 3.396788 3.881989 3.416070 2.157034 11 C 3.752284 2.454381 1.492112 2.557940 3.818498 12 H 4.367716 3.110772 2.165051 3.029030 4.312892 13 C 2.557940 1.492112 2.454381 3.752284 4.278755 14 H 3.029028 2.165052 3.110776 4.367721 4.847427 15 H 2.801887 2.167659 3.311595 4.504408 4.828022 16 H 4.504412 3.311597 2.167659 2.801886 4.142306 17 S 3.918618 2.578621 2.578620 3.918616 4.899452 18 O 4.435770 3.289385 3.289382 4.435763 5.332228 19 O 5.040946 3.706181 3.706182 5.040948 6.088181 6 7 8 9 10 6 C 0.000000 7 H 2.165690 0.000000 8 H 3.415121 4.997930 0.000000 9 H 2.157034 4.312771 2.486762 0.000000 10 H 1.089466 2.486762 4.312771 2.484230 0.000000 11 C 4.278755 4.612433 2.814903 4.708932 5.367505 12 H 4.847423 5.214558 3.106542 5.134665 5.923138 13 C 3.818498 2.814903 4.612433 5.367504 4.708931 14 H 4.312892 3.106537 5.214564 5.923143 5.134664 15 H 4.142304 2.708888 5.419748 5.897074 4.880846 16 H 4.828026 5.419752 2.708884 4.880846 5.897078 17 S 4.899453 4.433406 4.433404 5.916996 5.916997 18 O 5.332231 4.896076 4.896066 6.285514 6.285519 19 O 6.088181 5.452447 5.452449 7.101158 7.101157 11 12 13 14 15 11 C 0.000000 12 H 1.108559 0.000000 13 C 2.671278 3.256407 0.000000 14 H 3.256409 3.509665 1.108559 0.000000 15 H 3.606267 4.304777 1.107985 1.748476 0.000000 16 H 1.107985 1.748476 3.606268 4.304778 4.408951 17 S 1.782418 2.434717 1.782418 2.434716 2.435899 18 O 2.639417 3.535377 2.639419 3.535378 2.781318 19 O 2.652294 2.745358 2.652293 2.745356 3.282328 16 17 18 19 16 H 0.000000 17 S 2.435898 0.000000 18 O 2.781317 1.445328 0.000000 19 O 3.282328 1.445841 2.490097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098394 0.6909018 0.6146102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8195856517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.989430797741E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.22D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158067 -0.000027663 -0.000109643 2 6 0.000104278 0.000004673 0.000494613 3 6 0.000104285 -0.000005227 0.000494588 4 6 0.000158082 0.000027751 -0.000109724 5 6 0.000210892 -0.000010271 -0.000774462 6 6 0.000210880 0.000011056 -0.000774378 7 1 0.000012787 -0.000002395 -0.000009966 8 1 0.000012789 0.000002404 -0.000009981 9 1 0.000011123 0.000003719 -0.000111284 10 1 0.000011123 -0.000003601 -0.000111276 11 6 0.000106516 -0.000072997 0.000894588 12 1 0.000017449 -0.000052591 0.000114825 13 6 0.000106523 0.000072015 0.000894608 14 1 0.000017459 0.000052461 0.000114869 15 1 0.000017254 -0.000045028 0.000109186 16 1 0.000017264 0.000044916 0.000109241 17 16 -0.000376442 -0.000000036 0.000135131 18 8 -0.001695103 0.000000313 -0.000206041 19 8 0.000794775 0.000000501 -0.001144895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695103 RMS 0.000388743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010057007 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.14113 # 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 1.921330 1.410487 -0.139875 2 6 0 0.722590 0.710815 -0.241127 3 6 0 0.722481 -0.710669 -0.241880 4 6 0 1.921113 -1.410632 -0.141364 5 6 0 3.124319 -0.697816 -0.025546 6 6 0 3.124426 0.697364 -0.024811 7 1 0 1.927674 2.498789 -0.137162 8 1 0 1.927289 -2.498937 -0.139799 9 1 0 4.063079 -1.242489 0.069275 10 1 0 4.063270 1.241792 0.070583 11 6 0 -0.631317 -1.336289 -0.285881 12 1 0 -0.856039 -1.763507 -1.283935 13 6 0 -0.631112 1.336689 -0.284461 14 1 0 -0.855770 1.765003 -1.282059 15 1 0 -0.713356 2.199775 0.405611 16 1 0 -0.713695 -2.200096 0.403272 17 16 0 -1.726810 0.000052 0.150464 18 8 0 -1.934346 -0.000693 1.580846 19 8 0 -2.878928 0.000606 -0.723214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391679 0.000000 3 C 2.438637 1.421485 0.000000 4 C 2.821120 2.438637 1.391679 0.000000 5 C 2.430060 2.792672 2.411595 1.403290 0.000000 6 C 1.403290 2.411595 2.792672 2.430060 1.395179 7 H 1.088324 2.158677 3.429880 3.909429 3.415069 8 H 3.909429 3.429880 2.158677 1.088324 2.165634 9 H 3.416008 3.882089 3.396946 2.158855 1.089464 10 H 2.158855 3.396946 3.882089 3.416008 2.157070 11 C 3.752614 2.454731 1.492014 2.557599 3.818406 12 H 4.369999 3.114769 2.164733 3.023667 4.308420 13 C 2.557599 1.492014 2.454731 3.752613 4.278961 14 H 3.023666 2.164734 3.114772 4.370003 4.846174 15 H 2.803944 2.167305 3.309314 4.502738 4.828009 16 H 4.502741 3.309316 2.167306 2.803943 4.143800 17 S 3.922060 2.580327 2.580327 3.922059 4.904228 18 O 4.451803 3.299263 3.299261 4.451798 5.353182 19 O 5.036916 3.702396 3.702396 5.036918 6.083872 6 7 8 9 10 6 C 0.000000 7 H 2.165634 0.000000 8 H 3.415069 4.997727 0.000000 9 H 2.157070 4.312741 2.486759 0.000000 10 H 1.089464 2.486759 4.312741 2.484282 0.000000 11 C 4.278961 4.612849 2.814171 4.708746 5.367748 12 H 4.846171 5.218363 3.097873 5.128387 5.921667 13 C 3.818406 2.814171 4.612849 5.367748 4.708746 14 H 4.308421 3.097869 5.218368 5.921671 5.128386 15 H 4.143799 2.712756 5.417414 5.897172 4.883250 16 H 4.828012 5.417418 2.712753 4.883250 5.897175 17 S 4.904228 4.436402 4.436400 5.922273 5.922274 18 O 5.353185 4.910616 4.910608 6.308408 6.308412 19 O 6.083871 5.448650 5.448652 7.096815 7.096814 11 12 13 14 15 11 C 0.000000 12 H 1.108659 0.000000 13 C 2.672979 3.265081 0.000000 14 H 3.265082 3.528510 1.108659 0.000000 15 H 3.603976 4.310746 1.108098 1.748582 0.000000 16 H 1.108098 1.748582 3.603977 4.310747 4.399872 17 S 1.782221 2.434314 1.782221 2.434313 2.435359 18 O 2.639388 3.532312 2.639390 3.532312 2.777418 19 O 2.651472 2.742003 2.651471 2.742001 3.286380 16 17 18 19 16 H 0.000000 17 S 2.435358 0.000000 18 O 2.777417 1.445360 0.000000 19 O 3.286381 1.445921 2.490167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111744 0.6898607 0.6136009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7600243264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.991407542488E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146163 -0.000027030 -0.000106184 2 6 0.000099160 0.000005142 0.000470920 3 6 0.000099164 -0.000005667 0.000470897 4 6 0.000146175 0.000027117 -0.000106246 5 6 0.000191108 -0.000010157 -0.000739645 6 6 0.000191099 0.000010910 -0.000739573 7 1 0.000011802 -0.000002345 -0.000009630 8 1 0.000011804 0.000002353 -0.000009641 9 1 0.000009003 0.000003688 -0.000106123 10 1 0.000009004 -0.000003575 -0.000106117 11 6 0.000100920 -0.000068961 0.000859975 12 1 0.000016643 -0.000049794 0.000112025 13 6 0.000100927 0.000068020 0.000860000 14 1 0.000016651 0.000049668 0.000112067 15 1 0.000016606 -0.000044887 0.000104067 16 1 0.000016615 0.000044779 0.000104121 17 16 -0.000350452 -0.000000036 0.000129647 18 8 -0.001614661 0.000000299 -0.000216007 19 8 0.000782268 0.000000477 -0.001084552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614661 RMS 0.000371527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010627508 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.38542 # 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 1.923227 1.410382 -0.141340 2 6 0 0.723722 0.710737 -0.234734 3 6 0 0.723612 -0.710599 -0.235486 4 6 0 1.923010 -1.410526 -0.142830 5 6 0 3.127018 -0.697828 -0.035598 6 6 0 3.127126 0.697386 -0.034862 7 1 0 1.929526 2.498691 -0.138742 8 1 0 1.929142 -2.498838 -0.141382 9 1 0 4.066448 -1.242506 0.052295 10 1 0 4.066639 1.241826 0.053605 11 6 0 -0.629823 -1.337129 -0.274131 12 1 0 -0.853913 -1.772967 -1.268702 13 6 0 -0.629617 1.337516 -0.272711 14 1 0 -0.853643 1.774445 -1.266817 15 1 0 -0.710788 2.195089 0.424502 16 1 0 -0.711126 -2.195431 0.422169 17 16 0 -1.728366 0.000052 0.151053 18 8 0 -1.950900 -0.000690 1.579213 19 8 0 -2.871351 0.000611 -0.734664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391775 0.000000 3 C 2.438544 1.421336 0.000000 4 C 2.820908 2.438544 1.391775 0.000000 5 C 2.429988 2.792767 2.411737 1.403236 0.000000 6 C 1.403236 2.411737 2.792767 2.429988 1.395214 7 H 1.088331 2.158693 3.429741 3.909224 3.415020 8 H 3.909224 3.429741 2.158693 1.088331 2.165580 9 H 3.415948 3.882186 3.397101 2.158849 1.089462 10 H 2.158849 3.397101 3.882186 3.415948 2.157105 11 C 3.752934 2.455074 1.491918 2.557261 3.818305 12 H 4.372317 3.118783 2.164428 3.018320 4.303984 13 C 2.557261 1.491918 2.455074 3.752933 4.279154 14 H 3.018319 2.164428 3.118785 4.372321 4.844966 15 H 2.806061 2.166959 3.306979 4.501024 4.827983 16 H 4.501027 3.306981 2.166959 2.806060 4.145325 17 S 3.925386 2.581984 2.581983 3.925385 4.908832 18 O 4.467694 3.309098 3.309096 4.467690 5.373906 19 O 5.032640 3.698480 3.698481 5.032641 6.079222 6 7 8 9 10 6 C 0.000000 7 H 2.165580 0.000000 8 H 3.415020 4.997530 0.000000 9 H 2.157105 4.312712 2.486757 0.000000 10 H 1.089462 2.486757 4.312712 2.484332 0.000000 11 C 4.279154 4.613253 2.813448 4.708552 5.367977 12 H 4.844963 5.222203 3.089196 5.122146 5.920245 13 C 3.818305 2.813448 4.613253 5.367976 4.708552 14 H 4.303985 3.089193 5.222207 5.920248 5.122145 15 H 4.145324 2.716740 5.415017 5.897252 4.885702 16 H 4.827985 5.415020 2.716737 4.885702 5.897255 17 S 4.908833 4.439296 4.439295 5.927358 5.927359 18 O 5.373908 4.925036 4.925029 6.331039 6.331043 19 O 6.079222 5.444625 5.444627 7.092087 7.092086 11 12 13 14 15 11 C 0.000000 12 H 1.108757 0.000000 13 C 2.674645 3.273745 0.000000 14 H 3.273746 3.547412 1.108757 0.000000 15 H 3.601556 4.316583 1.108209 1.748688 0.000000 16 H 1.108209 1.748688 3.601557 4.316584 4.390520 17 S 1.782031 2.433921 1.782031 2.433920 2.434836 18 O 2.639356 3.529160 2.639357 3.529160 2.773568 19 O 2.650677 2.738764 2.650676 2.738763 3.290506 16 17 18 19 16 H 0.000000 17 S 2.434836 0.000000 18 O 2.773567 1.445394 0.000000 19 O 3.290506 1.445997 2.490233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124447 0.6888577 0.6126286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7025777377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.993296902970E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134803 -0.000026416 -0.000102649 2 6 0.000094158 0.000005600 0.000447884 3 6 0.000094162 -0.000006098 0.000447864 4 6 0.000134813 0.000026501 -0.000102696 5 6 0.000172429 -0.000010044 -0.000705564 6 6 0.000172421 0.000010763 -0.000705504 7 1 0.000010865 -0.000002296 -0.000009288 8 1 0.000010866 0.000002304 -0.000009297 9 1 0.000007013 0.000003657 -0.000101085 10 1 0.000007013 -0.000003550 -0.000101080 11 6 0.000095446 -0.000065005 0.000825623 12 1 0.000015874 -0.000046999 0.000109194 13 6 0.000095453 0.000064104 0.000825653 14 1 0.000015883 0.000046877 0.000109236 15 1 0.000015958 -0.000044692 0.000098966 16 1 0.000015967 0.000044590 0.000099017 17 16 -0.000325785 -0.000000037 0.000124206 18 8 -0.001535865 0.000000286 -0.000224783 19 8 0.000768526 0.000000454 -0.001025697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535865 RMS 0.000354679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011243108 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.62972 # 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 1.925054 1.410279 -0.142822 2 6 0 0.724838 0.710661 -0.228367 3 6 0 0.724729 -0.710530 -0.229119 4 6 0 1.924837 -1.410422 -0.144313 5 6 0 3.129582 -0.697840 -0.045638 6 6 0 3.129690 0.697409 -0.044901 7 1 0 1.931307 2.498596 -0.140338 8 1 0 1.930924 -2.498741 -0.142979 9 1 0 4.069628 -1.242521 0.035357 10 1 0 4.069819 1.241859 0.036668 11 6 0 -0.628335 -1.337950 -0.262324 12 1 0 -0.851828 -1.782450 -1.253295 13 6 0 -0.628130 1.338324 -0.260903 14 1 0 -0.851555 1.783911 -1.251401 15 1 0 -0.708212 2.190265 0.443476 16 1 0 -0.708550 -2.190627 0.441149 17 16 0 -1.729863 0.000052 0.151642 18 8 0 -1.967394 -0.000687 1.577422 19 8 0 -2.863573 0.000616 -0.746032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391870 0.000000 3 C 2.438454 1.421191 0.000000 4 C 2.820702 2.438454 1.391870 0.000000 5 C 2.429918 2.792859 2.411876 1.403182 0.000000 6 C 1.403182 2.411876 2.792859 2.429918 1.395249 7 H 1.088337 2.158709 3.429606 3.909025 3.414972 8 H 3.909025 3.429606 2.158709 1.088337 2.165526 9 H 3.415889 3.882280 3.397251 2.158842 1.089460 10 H 2.158842 3.397251 3.882280 3.415889 2.157140 11 C 3.753244 2.455410 1.491825 2.556926 3.818198 12 H 4.374670 3.122812 2.164135 3.012991 4.299586 13 C 2.556926 1.491825 2.455410 3.753244 4.279335 14 H 3.012990 2.164135 3.122814 4.374673 4.843802 15 H 2.808241 2.166618 3.304590 4.499266 4.827945 16 H 4.499268 3.304592 2.166618 2.808240 4.146882 17 S 3.928596 2.583589 2.583588 3.928596 4.913266 18 O 4.483438 3.318886 3.318884 4.483435 5.394396 19 O 5.028117 3.694433 3.694433 5.028118 6.074233 6 7 8 9 10 6 C 0.000000 7 H 2.165526 0.000000 8 H 3.414972 4.997338 0.000000 9 H 2.157140 4.312684 2.486755 0.000000 10 H 1.089460 2.486755 4.312684 2.484381 0.000000 11 C 4.279335 4.613646 2.812736 4.708352 5.368190 12 H 4.843799 5.226075 3.080516 5.115943 5.918873 13 C 3.818198 2.812736 4.613646 5.368190 4.708352 14 H 4.299586 3.080513 5.226079 5.918875 5.115943 15 H 4.146881 2.720840 5.412555 5.897317 4.888206 16 H 4.827947 5.412558 2.720838 4.888206 5.897319 17 S 4.913267 4.442088 4.442086 5.932252 5.932253 18 O 5.394398 4.939330 4.939325 6.353405 6.353408 19 O 6.074232 5.440371 5.440373 7.086977 7.086976 11 12 13 14 15 11 C 0.000000 12 H 1.108852 0.000000 13 C 2.676274 3.282394 0.000000 14 H 3.282395 3.566361 1.108852 0.000000 15 H 3.599005 4.322282 1.108317 1.748793 0.000000 16 H 1.108317 1.748793 3.599005 4.322283 4.380893 17 S 1.781847 2.433538 1.781848 2.433538 2.434332 18 O 2.639320 3.525921 2.639321 3.525922 2.769773 19 O 2.649909 2.735646 2.649909 2.735645 3.294703 16 17 18 19 16 H 0.000000 17 S 2.434332 0.000000 18 O 2.769773 1.445430 0.000000 19 O 3.294704 1.446069 2.490296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136519 0.6878928 0.6116931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6472461077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.995100614871E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123961 -0.000025822 -0.000099052 2 6 0.000089288 0.000006065 0.000425487 3 6 0.000089291 -0.000006536 0.000425469 4 6 0.000123969 0.000025906 -0.000099077 5 6 0.000154825 -0.000009919 -0.000672200 6 6 0.000154822 0.000010606 -0.000672163 7 1 0.000009973 -0.000002249 -0.000008943 8 1 0.000009974 0.000002257 -0.000008947 9 1 0.000005147 0.000003628 -0.000096164 10 1 0.000005148 -0.000003525 -0.000096165 11 6 0.000090091 -0.000061127 0.000791545 12 1 0.000015145 -0.000044207 0.000106336 13 6 0.000090097 0.000060265 0.000791581 14 1 0.000015152 0.000044093 0.000106377 15 1 0.000015312 -0.000044444 0.000093886 16 1 0.000015320 0.000044344 0.000093933 17 16 -0.000302418 -0.000000036 0.000118780 18 8 -0.001458718 0.000000269 -0.000232384 19 8 0.000753620 0.000000434 -0.000968298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458718 RMS 0.000338191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011909017 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.87401 # 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 1.926810 1.410180 -0.144320 2 6 0 0.725939 0.710587 -0.222025 3 6 0 0.725830 -0.710463 -0.222778 4 6 0 1.926594 -1.410321 -0.145811 5 6 0 3.132011 -0.697852 -0.055663 6 6 0 3.132119 0.697431 -0.054926 7 1 0 1.933018 2.498503 -0.141948 8 1 0 1.932634 -2.498648 -0.144590 9 1 0 4.072621 -1.242536 0.018460 10 1 0 4.072811 1.241891 0.019772 11 6 0 -0.626855 -1.338751 -0.250460 12 1 0 -0.849782 -1.791951 -1.237713 13 6 0 -0.626650 1.339112 -0.249038 14 1 0 -0.849509 1.793395 -1.235810 15 1 0 -0.705630 2.185302 0.462528 16 1 0 -0.705966 -2.185685 0.460207 17 16 0 -1.731301 0.000052 0.152231 18 8 0 -1.983826 -0.000685 1.575470 19 8 0 -2.855595 0.000621 -0.757317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391962 0.000000 3 C 2.438367 1.421050 0.000000 4 C 2.820502 2.438367 1.391962 0.000000 5 C 2.429850 2.792949 2.412010 1.403129 0.000000 6 C 1.403129 2.412010 2.792949 2.429850 1.395284 7 H 1.088344 2.158725 3.429475 3.908832 3.414926 8 H 3.908832 3.429475 2.158725 1.088344 2.165474 9 H 3.415831 3.882371 3.397397 2.158835 1.089459 10 H 2.158835 3.397397 3.882371 3.415831 2.157174 11 C 3.753544 2.455738 1.491734 2.556594 3.818085 12 H 4.377056 3.126854 2.163854 3.007682 4.295227 13 C 2.556594 1.491734 2.455738 3.753544 4.279504 14 H 3.007682 2.163855 3.126856 4.377058 4.842681 15 H 2.810484 2.166284 3.302147 4.497465 4.827898 16 H 4.497467 3.302149 2.166285 2.810483 4.148474 17 S 3.931689 2.585142 2.585141 3.931688 4.917530 18 O 4.499032 3.328622 3.328621 4.499029 5.414650 19 O 5.023347 3.690254 3.690254 5.023348 6.068905 6 7 8 9 10 6 C 0.000000 7 H 2.165474 0.000000 8 H 3.414926 4.997152 0.000000 9 H 2.157174 4.312657 2.486754 0.000000 10 H 1.089459 2.486754 4.312657 2.484428 0.000000 11 C 4.279504 4.614027 2.812038 4.708147 5.368390 12 H 4.842679 5.229979 3.071837 5.109783 5.917550 13 C 3.818085 2.812038 4.614027 5.368390 4.708147 14 H 4.295227 3.071834 5.229982 5.917552 5.109782 15 H 4.148474 2.725059 5.410029 5.897368 4.890763 16 H 4.827899 5.410032 2.725057 4.890763 5.897370 17 S 4.917530 4.444776 4.444775 5.936954 5.936955 18 O 5.414651 4.953497 4.953492 6.375502 6.375504 19 O 6.068905 5.435890 5.435891 7.081486 7.081485 11 12 13 14 15 11 C 0.000000 12 H 1.108944 0.000000 13 C 2.677863 3.291021 0.000000 14 H 3.291022 3.585346 1.108944 0.000000 15 H 3.596319 4.327834 1.108423 1.748897 0.000000 16 H 1.108423 1.748897 3.596319 4.327834 4.370988 17 S 1.781671 2.433165 1.781671 2.433165 2.433846 18 O 2.639282 3.522597 2.639282 3.522597 2.766038 19 O 2.649170 2.732651 2.649169 2.732650 3.298969 16 17 18 19 16 H 0.000000 17 S 2.433846 0.000000 18 O 2.766037 1.445468 0.000000 19 O 3.298969 1.446137 2.490356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5147977 0.6869657 0.6107942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5940306005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.996820377719E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113691 -0.000025249 -0.000095378 2 6 0.000084514 0.000006458 0.000403696 3 6 0.000084514 -0.000006905 0.000403681 4 6 0.000113697 0.000025331 -0.000095397 5 6 0.000138232 -0.000009845 -0.000639573 6 6 0.000138227 0.000010502 -0.000639523 7 1 0.000009126 -0.000002203 -0.000008593 8 1 0.000009128 0.000002210 -0.000008599 9 1 0.000003404 0.000003598 -0.000091364 10 1 0.000003403 -0.000003501 -0.000091360 11 6 0.000084870 -0.000057371 0.000757747 12 1 0.000014473 -0.000041423 0.000103448 13 6 0.000084878 0.000056550 0.000757785 14 1 0.000014481 0.000041306 0.000103486 15 1 0.000014667 -0.000044137 0.000088830 16 1 0.000014675 0.000044045 0.000088882 17 16 -0.000280304 -0.000000037 0.000113391 18 8 -0.001383217 0.000000265 -0.000238759 19 8 0.000737542 0.000000406 -0.000912399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383217 RMS 0.000322055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012625148 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.11830 # 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 1.928495 1.410084 -0.145833 2 6 0 0.727024 0.710515 -0.215709 3 6 0 0.726915 -0.710397 -0.216462 4 6 0 1.928279 -1.410224 -0.147325 5 6 0 3.134305 -0.697864 -0.065674 6 6 0 3.134412 0.697453 -0.064937 7 1 0 1.934656 2.498414 -0.143571 8 1 0 1.934273 -2.498557 -0.146214 9 1 0 4.075426 -1.242550 0.001604 10 1 0 4.075617 1.241923 0.002917 11 6 0 -0.625384 -1.339531 -0.238541 12 1 0 -0.847776 -1.801466 -1.221959 13 6 0 -0.625178 1.339880 -0.237119 14 1 0 -0.847500 1.802892 -1.220046 15 1 0 -0.703042 2.180200 0.481651 16 1 0 -0.703377 -2.180602 0.479337 17 16 0 -1.732680 0.000052 0.152819 18 8 0 -2.000193 -0.000682 1.573357 19 8 0 -2.847418 0.000626 -0.768515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392053 0.000000 3 C 2.438283 1.420913 0.000000 4 C 2.820308 2.438283 1.392053 0.000000 5 C 2.429784 2.793035 2.412140 1.403076 0.000000 6 C 1.403076 2.412140 2.793035 2.429784 1.395318 7 H 1.088350 2.158741 3.429347 3.908645 3.414882 8 H 3.908645 3.429347 2.158741 1.088350 2.165423 9 H 3.415774 3.882458 3.397538 2.158828 1.089457 10 H 2.158828 3.397538 3.882458 3.415774 2.157208 11 C 3.753835 2.456057 1.491646 2.556268 3.817968 12 H 4.379472 3.130908 2.163586 3.002397 4.290909 13 C 2.556268 1.491646 2.456058 3.753835 4.279662 14 H 3.002396 2.163587 3.130909 4.379474 4.841604 15 H 2.812793 2.165958 3.299650 4.495620 4.827842 16 H 4.495622 3.299651 2.165958 2.812792 4.150103 17 S 3.934664 2.586641 2.586641 3.934664 4.921623 18 O 4.514472 3.338304 3.338303 4.514470 5.434663 19 O 5.018331 3.685942 3.685943 5.018331 6.063240 6 7 8 9 10 6 C 0.000000 7 H 2.165423 0.000000 8 H 3.414882 4.996972 0.000000 9 H 2.157208 4.312630 2.486753 0.000000 10 H 1.089457 2.486753 4.312630 2.484472 0.000000 11 C 4.279662 4.614396 2.811353 4.707939 5.368576 12 H 4.841603 5.233910 3.063161 5.103666 5.916276 13 C 3.817968 2.811353 4.614396 5.368576 4.707939 14 H 4.290909 3.063159 5.233913 5.916278 5.103666 15 H 4.150103 2.729399 5.407441 5.897408 4.893376 16 H 4.827843 5.407442 2.729397 4.893377 5.897409 17 S 4.921623 4.447361 4.447360 5.941466 5.941466 18 O 5.434664 4.967531 4.967527 6.397327 6.397328 19 O 6.063240 5.431181 5.431182 7.075616 7.075615 11 12 13 14 15 11 C 0.000000 12 H 1.109033 0.000000 13 C 2.679411 3.299623 0.000000 14 H 3.299623 3.604358 1.109033 0.000000 15 H 3.593496 4.333232 1.108527 1.749000 0.000000 16 H 1.108527 1.749000 3.593497 4.333232 4.360803 17 S 1.781502 2.432804 1.781502 2.432804 2.433378 18 O 2.639241 3.519188 2.639241 3.519188 2.762366 19 O 2.648458 2.729783 2.648458 2.729782 3.303302 16 17 18 19 16 H 0.000000 17 S 2.433378 0.000000 18 O 2.762366 1.445508 0.000000 19 O 3.303302 1.446201 2.490413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158837 0.6860764 0.6099319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5429303967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.998457851389E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103875 -0.000024696 -0.000091663 2 6 0.000079905 0.000006910 0.000382527 3 6 0.000079907 -0.000007333 0.000382512 4 6 0.000103881 0.000024776 -0.000091678 5 6 0.000122679 -0.000009713 -0.000607622 6 6 0.000122677 0.000010337 -0.000607585 7 1 0.000008325 -0.000002159 -0.000008241 8 1 0.000008325 0.000002167 -0.000008244 9 1 0.000001774 0.000003571 -0.000086676 10 1 0.000001774 -0.000003478 -0.000086676 11 6 0.000079766 -0.000053690 0.000724236 12 1 0.000013815 -0.000038653 0.000100532 13 6 0.000079773 0.000052903 0.000724272 14 1 0.000013821 0.000038543 0.000100567 15 1 0.000014023 -0.000043775 0.000083803 16 1 0.000014032 0.000043688 0.000083852 17 16 -0.000259353 -0.000000036 0.000108054 18 8 -0.001309356 0.000000255 -0.000244020 19 8 0.000720356 0.000000383 -0.000857952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309356 RMS 0.000306261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013404166 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.36260 # 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 1.930108 1.409991 -0.147360 2 6 0 0.728092 0.710445 -0.209417 3 6 0 0.727983 -0.710334 -0.210170 4 6 0 1.929892 -1.410130 -0.148853 5 6 0 3.136464 -0.697876 -0.075672 6 6 0 3.136571 0.697475 -0.074934 7 1 0 1.936223 2.498328 -0.145207 8 1 0 1.935840 -2.498469 -0.147852 9 1 0 4.078045 -1.242562 -0.015211 10 1 0 4.078236 1.241953 -0.013897 11 6 0 -0.623920 -1.340290 -0.226570 12 1 0 -0.845807 -1.810989 -1.206034 13 6 0 -0.623715 1.340625 -0.225148 14 1 0 -0.845530 1.812397 -1.204112 15 1 0 -0.700450 2.174957 0.500840 16 1 0 -0.700784 -2.175380 0.498532 17 16 0 -1.733999 0.000052 0.153405 18 8 0 -2.016491 -0.000679 1.571083 19 8 0 -2.839043 0.000632 -0.779626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392141 0.000000 3 C 2.438202 1.420780 0.000000 4 C 2.820121 2.438202 1.392141 0.000000 5 C 2.429720 2.793119 2.412266 1.403025 0.000000 6 C 1.403025 2.412266 2.793119 2.429720 1.395352 7 H 1.088356 2.158756 3.429224 3.908465 3.414840 8 H 3.908465 3.429224 2.158756 1.088356 2.165374 9 H 3.415719 3.882543 3.397675 2.158820 1.089455 10 H 2.158820 3.397675 3.882543 3.415719 2.157240 11 C 3.754115 2.456368 1.491561 2.555948 3.817847 12 H 4.381918 3.134969 2.163331 2.997136 4.286633 13 C 2.555948 1.491561 2.456368 3.754115 4.279810 14 H 2.997135 2.163331 3.134970 4.381920 4.840571 15 H 2.815168 2.165639 3.297099 4.493734 4.827779 16 H 4.493735 3.297099 2.165639 2.815168 4.151771 17 S 3.937521 2.588087 2.588087 3.937521 4.925545 18 O 4.529755 3.347927 3.347926 4.529754 5.454433 19 O 5.013068 3.681498 3.681498 5.013069 6.057240 6 7 8 9 10 6 C 0.000000 7 H 2.165374 0.000000 8 H 3.414840 4.996798 0.000000 9 H 2.157240 4.312605 2.486753 0.000000 10 H 1.089455 2.486753 4.312605 2.484515 0.000000 11 C 4.279810 4.614752 2.810685 4.707728 5.368750 12 H 4.840570 5.237868 3.054495 5.097597 5.915052 13 C 3.817847 2.810685 4.614752 5.368750 4.707728 14 H 4.286633 3.054494 5.237870 5.915054 5.097596 15 H 4.151771 2.733860 5.404788 5.897437 4.896049 16 H 4.827780 5.404790 2.733859 4.896049 5.897438 17 S 4.925546 4.449841 4.449841 5.945787 5.945787 18 O 5.454434 4.981430 4.981427 6.418877 6.418878 19 O 6.057240 5.426246 5.426247 7.069369 7.069368 11 12 13 14 15 11 C 0.000000 12 H 1.109118 0.000000 13 C 2.680915 3.308192 0.000000 14 H 3.308192 3.623387 1.109118 0.000000 15 H 3.590535 4.338469 1.108628 1.749102 0.000000 16 H 1.108628 1.749102 3.590535 4.338469 4.350337 17 S 1.781340 2.432453 1.781340 2.432453 2.432930 18 O 2.639198 3.515694 2.639198 3.515694 2.758764 19 O 2.647775 2.727046 2.647774 2.727046 3.307697 16 17 18 19 16 H 0.000000 17 S 2.432930 0.000000 18 O 2.758763 1.445549 0.000000 19 O 3.307698 1.446260 2.490467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169114 0.6852248 0.6091061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4939443130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100001465359 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094593 -0.000024165 -0.000087887 2 6 0.000075424 0.000007327 0.000361931 3 6 0.000075425 -0.000007726 0.000361916 4 6 0.000094597 0.000024242 -0.000087892 5 6 0.000108087 -0.000009603 -0.000576354 6 6 0.000108085 0.000010197 -0.000576321 7 1 0.000007565 -0.000002118 -0.000007888 8 1 0.000007565 0.000002125 -0.000007891 9 1 0.000000257 0.000003542 -0.000082108 10 1 0.000000258 -0.000003454 -0.000082108 11 6 0.000074785 -0.000050120 0.000691012 12 1 0.000013186 -0.000035898 0.000097588 13 6 0.000074792 0.000049371 0.000691047 14 1 0.000013192 0.000035791 0.000097622 15 1 0.000013383 -0.000043358 0.000078809 16 1 0.000013391 0.000043275 0.000078856 17 16 -0.000239610 -0.000000035 0.000102794 18 8 -0.001237107 0.000000247 -0.000248196 19 8 0.000702134 0.000000359 -0.000804929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237107 RMS 0.000290802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014248667 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.60689 # 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 1.931649 1.409902 -0.148901 2 6 0 0.729143 0.710377 -0.203148 3 6 0 0.729034 -0.710273 -0.203901 4 6 0 1.931433 -1.410039 -0.150394 5 6 0 3.138489 -0.697888 -0.085655 6 6 0 3.138596 0.697497 -0.084916 7 1 0 1.937718 2.498245 -0.146855 8 1 0 1.937335 -2.498385 -0.149500 9 1 0 4.080480 -1.242574 -0.031986 10 1 0 4.080670 1.241982 -0.030672 11 6 0 -0.622465 -1.341025 -0.214548 12 1 0 -0.843876 -1.820515 -1.189941 13 6 0 -0.622259 1.341347 -0.213125 14 1 0 -0.843597 1.821906 -1.188008 15 1 0 -0.697855 2.169572 0.520088 16 1 0 -0.698188 -2.170016 0.517786 17 16 0 -1.735260 0.000051 0.153990 18 8 0 -2.032718 -0.000676 1.568647 19 8 0 -2.830472 0.000637 -0.790647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392228 0.000000 3 C 2.438124 1.420650 0.000000 4 C 2.819941 2.438124 1.392228 0.000000 5 C 2.429658 2.793200 2.412387 1.402974 0.000000 6 C 1.402974 2.412387 2.793200 2.429658 1.395385 7 H 1.088362 2.158771 3.429105 3.908291 3.414800 8 H 3.908291 3.429105 2.158771 1.088362 2.165326 9 H 3.415666 3.882625 3.397807 2.158812 1.089454 10 H 2.158812 3.397807 3.882625 3.415666 2.157272 11 C 3.754385 2.456669 1.491479 2.555635 3.817724 12 H 4.384392 3.139038 2.163089 2.991903 4.282402 13 C 2.555635 1.491479 2.456669 3.754385 4.279948 14 H 2.991902 2.163089 3.139039 4.384393 4.839582 15 H 2.817612 2.165328 3.294493 4.491806 4.827711 16 H 4.491807 3.294493 2.165328 2.817612 4.153480 17 S 3.940259 2.589477 2.589477 3.940259 4.929298 18 O 4.544877 3.357489 3.357489 4.544876 5.473957 19 O 5.007560 3.676920 3.676920 5.007560 6.050904 6 7 8 9 10 6 C 0.000000 7 H 2.165326 0.000000 8 H 3.414800 4.996630 0.000000 9 H 2.157272 4.312580 2.486753 0.000000 10 H 1.089454 2.486753 4.312580 2.484556 0.000000 11 C 4.279948 4.615096 2.810033 4.707517 5.368912 12 H 4.839581 5.241848 3.045842 5.091576 5.913877 13 C 3.817724 2.810033 4.615096 5.368912 4.707517 14 H 4.282402 3.045841 5.241850 5.913878 5.091576 15 H 4.153480 2.738445 5.402074 5.897458 4.898782 16 H 4.827711 5.402075 2.738445 4.898782 5.897459 17 S 4.929298 4.452218 4.452218 5.949919 5.949919 18 O 5.473958 4.995190 4.995188 6.440150 6.440151 19 O 6.050904 5.421084 5.421084 7.062747 7.062746 11 12 13 14 15 11 C 0.000000 12 H 1.109200 0.000000 13 C 2.682372 3.316723 0.000000 14 H 3.316724 3.642421 1.109200 0.000000 15 H 3.587432 4.343537 1.108726 1.749202 0.000000 16 H 1.108726 1.749202 3.587432 4.343538 4.339589 17 S 1.781185 2.432114 1.781185 2.432114 2.432501 18 O 2.639154 3.512117 2.639154 3.512117 2.755234 19 O 2.647119 2.724443 2.647119 2.724443 3.312154 16 17 18 19 16 H 0.000000 17 S 2.432500 0.000000 18 O 2.755234 1.445592 0.000000 19 O 3.312154 1.446316 2.490518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178825 0.6844106 0.6083166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4470738903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100149235714 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085813 -0.000023655 -0.000084083 2 6 0.000071071 0.000007725 0.000341910 3 6 0.000071071 -0.000008102 0.000341895 4 6 0.000085817 0.000023731 -0.000084081 5 6 0.000094438 -0.000009499 -0.000545759 6 6 0.000094438 0.000010063 -0.000545732 7 1 0.000006848 -0.000002077 -0.000007532 8 1 0.000006848 0.000002084 -0.000007533 9 1 -0.000001155 0.000003516 -0.000077638 10 1 -0.000001154 -0.000003433 -0.000077639 11 6 0.000069931 -0.000046665 0.000658078 12 1 0.000012590 -0.000033159 0.000094614 13 6 0.000069937 0.000045954 0.000658114 14 1 0.000012595 0.000033056 0.000094646 15 1 0.000012746 -0.000042883 0.000073850 16 1 0.000012753 0.000042804 0.000073897 17 16 -0.000220953 -0.000000034 0.000097594 18 8 -0.001166475 0.000000238 -0.000251235 19 8 0.000682843 0.000000336 -0.000753366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166475 RMS 0.000275667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015163582 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.85118 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.933117 1.409816 -0.150454 2 6 0 0.730176 0.710311 -0.196903 3 6 0 0.730067 -0.710214 -0.197655 4 6 0 1.932901 -1.409952 -0.151947 5 6 0 3.140380 -0.697899 -0.095624 6 6 0 3.140487 0.697518 -0.094885 7 1 0 1.939140 2.498165 -0.148514 8 1 0 1.938757 -2.498303 -0.151159 9 1 0 4.082730 -1.242585 -0.048722 10 1 0 4.082921 1.242010 -0.047407 11 6 0 -0.621019 -1.341736 -0.202477 12 1 0 -0.841980 -1.830039 -1.173680 13 6 0 -0.620813 1.342045 -0.201054 14 1 0 -0.841700 1.831412 -1.171738 15 1 0 -0.695258 2.164047 0.539390 16 1 0 -0.695590 -2.164511 0.537094 17 16 0 -1.736462 0.000051 0.154574 18 8 0 -2.048871 -0.000674 1.566050 19 8 0 -2.821705 0.000642 -0.801576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392311 0.000000 3 C 2.438049 1.420526 0.000000 4 C 2.819768 2.438049 1.392311 0.000000 5 C 2.429599 2.793277 2.412503 1.402925 0.000000 6 C 1.402925 2.412503 2.793277 2.429599 1.395417 7 H 1.088368 2.158786 3.428990 3.908123 3.414762 8 H 3.908123 3.428990 2.158786 1.088368 2.165280 9 H 3.415614 3.882703 3.397933 2.158804 1.089453 10 H 2.158804 3.397933 3.882703 3.415614 2.157303 11 C 3.754644 2.456961 1.491400 2.555330 3.817599 12 H 4.386891 3.143111 2.162860 2.986699 4.278217 13 C 2.555330 1.491400 2.456961 3.754644 4.280077 14 H 2.986699 2.162860 3.143112 4.386892 4.838635 15 H 2.820125 2.165025 3.291833 4.489836 4.827638 16 H 4.489837 3.291833 2.165025 2.820125 4.155232 17 S 3.942878 2.590811 2.590811 3.942877 4.932881 18 O 4.559835 3.366987 3.366986 4.559834 5.493232 19 O 5.001806 3.672209 3.672209 5.001806 6.044235 6 7 8 9 10 6 C 0.000000 7 H 2.165280 0.000000 8 H 3.414762 4.996469 0.000000 9 H 2.157303 4.312557 2.486754 0.000000 10 H 1.089453 2.486754 4.312557 2.484595 0.000000 11 C 4.280077 4.615427 2.809401 4.707306 5.369063 12 H 4.838635 5.245850 3.037207 5.085608 5.912751 13 C 3.817599 2.809401 4.615427 5.369063 4.707306 14 H 4.278217 3.037206 5.245851 5.912752 5.085607 15 H 4.155232 2.743155 5.399296 5.897473 4.901579 16 H 4.827639 5.399297 2.743154 4.901579 5.897474 17 S 4.932881 4.454490 4.454490 5.953861 5.953862 18 O 5.493233 5.008807 5.008806 6.461143 6.461143 19 O 6.044235 5.415695 5.415696 7.055751 7.055751 11 12 13 14 15 11 C 0.000000 12 H 1.109278 0.000000 13 C 2.683781 3.325212 0.000000 14 H 3.325212 3.661451 1.109278 0.000000 15 H 3.584186 4.348431 1.108822 1.749300 0.000000 16 H 1.108822 1.749300 3.584186 4.348432 4.328559 17 S 1.781036 2.431786 1.781036 2.431786 2.432091 18 O 2.639109 3.508458 2.639109 3.508458 2.751783 19 O 2.646491 2.721977 2.646491 2.721977 3.316668 16 17 18 19 16 H 0.000000 17 S 2.432091 0.000000 18 O 2.751783 1.445636 0.000000 19 O 3.316668 1.446366 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5187985 0.6836339 0.6075633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4023173284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100289248713 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077512 -0.000023166 -0.000080244 2 6 0.000066861 0.000008116 0.000322430 3 6 0.000066861 -0.000008470 0.000322416 4 6 0.000077516 0.000023239 -0.000080238 5 6 0.000081706 -0.000009391 -0.000515813 6 6 0.000081707 0.000009925 -0.000515792 7 1 0.000006173 -0.000002038 -0.000007173 8 1 0.000006173 0.000002045 -0.000007173 9 1 -0.000002462 0.000003491 -0.000073271 10 1 -0.000002462 -0.000003413 -0.000073273 11 6 0.000065199 -0.000043329 0.000625439 12 1 0.000012023 -0.000030442 0.000091611 13 6 0.000065204 0.000042654 0.000625475 14 1 0.000012027 0.000030343 0.000091641 15 1 0.000012111 -0.000042349 0.000068930 16 1 0.000012118 0.000042275 0.000068975 17 16 -0.000203394 -0.000000034 0.000092468 18 8 -0.001097431 0.000000230 -0.000253199 19 8 0.000662560 0.000000314 -0.000703210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097431 RMS 0.000260847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016161582 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.09548 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.934511 1.409733 -0.152020 2 6 0 0.731190 0.710248 -0.190678 3 6 0 0.731081 -0.710158 -0.191431 4 6 0 1.934295 -1.409868 -0.153513 5 6 0 3.142136 -0.697909 -0.105578 6 6 0 3.142243 0.697539 -0.104839 7 1 0 1.940489 2.498088 -0.150182 8 1 0 1.940106 -2.498225 -0.152829 9 1 0 4.084797 -1.242595 -0.065419 10 1 0 4.084988 1.242037 -0.064104 11 6 0 -0.619582 -1.342422 -0.190359 12 1 0 -0.840120 -1.839555 -1.157254 13 6 0 -0.619376 1.342718 -0.188935 14 1 0 -0.839839 1.840910 -1.155302 15 1 0 -0.692661 2.158379 0.558739 16 1 0 -0.692992 -2.158865 0.556449 17 16 0 -1.737604 0.000051 0.155156 18 8 0 -2.064946 -0.000671 1.563289 19 8 0 -2.812745 0.000646 -0.812410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392392 0.000000 3 C 2.437978 1.420406 0.000000 4 C 2.819601 2.437978 1.392392 0.000000 5 C 2.429542 2.793352 2.412615 1.402877 0.000000 6 C 1.402877 2.412615 2.793352 2.429542 1.395449 7 H 1.088373 2.158800 3.428879 3.907962 3.414725 8 H 3.907962 3.428879 2.158800 1.088373 2.165236 9 H 3.415563 3.882778 3.398055 2.158796 1.089451 10 H 2.158796 3.398055 3.882778 3.415563 2.157332 11 C 3.754893 2.457242 1.491325 2.555033 3.817474 12 H 4.389414 3.147186 2.162644 2.981528 4.274078 13 C 2.555033 1.491325 2.457242 3.754893 4.280197 14 H 2.981528 2.162644 3.147187 4.389414 4.837732 15 H 2.822709 2.164731 3.289118 4.487827 4.827564 16 H 4.487827 3.289119 2.164731 2.822708 4.157028 17 S 3.945376 2.592089 2.592089 3.945376 4.936294 18 O 4.574624 3.376416 3.376416 4.574623 5.512256 19 O 4.995806 3.667363 3.667364 4.995806 6.037234 6 7 8 9 10 6 C 0.000000 7 H 2.165236 0.000000 8 H 3.414725 4.996314 0.000000 9 H 2.157332 4.312534 2.486755 0.000000 10 H 1.089451 2.486755 4.312534 2.484633 0.000000 11 C 4.280197 4.615744 2.808788 4.707096 5.369203 12 H 4.837732 5.249870 3.028593 5.079693 5.911673 13 C 3.817474 2.808788 4.615744 5.369203 4.707096 14 H 4.274078 3.028592 5.249871 5.911674 5.079693 15 H 4.157028 2.747990 5.396458 5.897483 4.904441 16 H 4.827565 5.396458 2.747990 4.904441 5.897484 17 S 4.936294 4.456657 4.456657 5.957615 5.957615 18 O 5.512257 5.022280 5.022279 6.481853 6.481853 19 O 6.037234 5.410082 5.410083 7.048384 7.048384 11 12 13 14 15 11 C 0.000000 12 H 1.109353 0.000000 13 C 2.685140 3.333651 0.000000 14 H 3.333651 3.680466 1.109353 0.000000 15 H 3.580796 4.353143 1.108914 1.749395 0.000000 16 H 1.108914 1.749395 3.580796 4.353143 4.317245 17 S 1.780895 2.431470 1.780895 2.431470 2.431700 18 O 2.639064 3.504718 2.639064 3.504718 2.748415 19 O 2.645892 2.719652 2.645891 2.719651 3.321237 16 17 18 19 16 H 0.000000 17 S 2.431700 0.000000 18 O 2.748415 1.445681 0.000000 19 O 3.321237 1.446413 2.490612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196608 0.6828945 0.6068461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3596737787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100421651831 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069685 -0.000022700 -0.000076378 2 6 0.000062795 0.000008497 0.000303471 3 6 0.000062794 -0.000008830 0.000303456 4 6 0.000069689 0.000022770 -0.000076367 5 6 0.000069862 -0.000009282 -0.000486496 6 6 0.000069862 0.000009786 -0.000486477 7 1 0.000005537 -0.000002001 -0.000006813 8 1 0.000005537 0.000002008 -0.000006813 9 1 -0.000003671 0.000003467 -0.000069004 10 1 -0.000003671 -0.000003393 -0.000069006 11 6 0.000060585 -0.000040117 0.000593094 12 1 0.000011484 -0.000027748 0.000088580 13 6 0.000060590 0.000039477 0.000593128 14 1 0.000011488 0.000027652 0.000088607 15 1 0.000011479 -0.000041757 0.000064051 16 1 0.000011486 0.000041689 0.000064096 17 16 -0.000186897 -0.000000032 0.000087416 18 8 -0.001029952 0.000000222 -0.000254106 19 8 0.000641317 0.000000292 -0.000654439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029952 RMS 0.000246331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017254761 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.33977 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935832 1.409654 -0.153596 2 6 0 0.732185 0.710187 -0.184475 3 6 0 0.732076 -0.710103 -0.185227 4 6 0 1.935616 -1.409788 -0.155089 5 6 0 3.143759 -0.697920 -0.115518 6 6 0 3.143866 0.697560 -0.114779 7 1 0 1.941765 2.498015 -0.151860 8 1 0 1.941382 -2.498150 -0.154507 9 1 0 4.086682 -1.242604 -0.082079 10 1 0 4.086872 1.242064 -0.080763 11 6 0 -0.618154 -1.343081 -0.178196 12 1 0 -0.838295 -1.849059 -1.140666 13 6 0 -0.617948 1.343364 -0.176772 14 1 0 -0.838012 1.850396 -1.138704 15 1 0 -0.690065 2.152570 0.578128 16 1 0 -0.690395 -2.153077 0.575845 17 16 0 -1.738688 0.000051 0.155735 18 8 0 -2.080942 -0.000668 1.560366 19 8 0 -2.803591 0.000651 -0.823148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392471 0.000000 3 C 2.437909 1.420290 0.000000 4 C 2.819442 2.437909 1.392471 0.000000 5 C 2.429487 2.793423 2.412721 1.402830 0.000000 6 C 1.402830 2.412721 2.793423 2.429487 1.395480 7 H 1.088378 2.158814 3.428773 3.907809 3.414691 8 H 3.907809 3.428773 2.158814 1.088378 2.165193 9 H 3.415515 3.882850 3.398172 2.158788 1.089450 10 H 2.158788 3.398172 3.882850 3.415515 2.157361 11 C 3.755130 2.457512 1.491252 2.554746 3.817349 12 H 4.391959 3.151261 2.162440 2.976391 4.269989 13 C 2.554746 1.491252 2.457512 3.755130 4.280308 14 H 2.976391 2.162440 3.151262 4.391959 4.836871 15 H 2.825364 2.164446 3.286350 4.485778 4.827489 16 H 4.485778 3.286350 2.164446 2.825364 4.158871 17 S 3.947755 2.593309 2.593309 3.947755 4.939538 18 O 4.589243 3.385774 3.385774 4.589242 5.531026 19 O 4.989562 3.662384 3.662385 4.989562 6.029902 6 7 8 9 10 6 C 0.000000 7 H 2.165193 0.000000 8 H 3.414691 4.996166 0.000000 9 H 2.157361 4.312513 2.486756 0.000000 10 H 1.089450 2.486756 4.312513 2.484668 0.000000 11 C 4.280308 4.616048 2.808197 4.706890 5.369333 12 H 4.836871 5.253905 3.020005 5.073834 5.910643 13 C 3.817349 2.808197 4.616048 5.369333 4.706890 14 H 4.269989 3.020005 5.253906 5.910644 5.073834 15 H 4.158871 2.752952 5.393558 5.897490 4.907371 16 H 4.827489 5.393559 2.752951 4.907371 5.897491 17 S 4.939538 4.458719 4.458719 5.961181 5.961181 18 O 5.531026 5.035604 5.035603 6.502277 6.502278 19 O 6.029902 5.404244 5.404245 7.040648 7.040648 11 12 13 14 15 11 C 0.000000 12 H 1.109425 0.000000 13 C 2.686446 3.342036 0.000000 14 H 3.342037 3.699455 1.109425 0.000000 15 H 3.577258 4.357667 1.109004 1.749488 0.000000 16 H 1.109004 1.749488 3.577258 4.357667 4.305647 17 S 1.780761 2.431166 1.780761 2.431166 2.431330 18 O 2.639019 3.500899 2.639019 3.500899 2.745135 19 O 2.645320 2.717468 2.645320 2.717468 3.325857 16 17 18 19 16 H 0.000000 17 S 2.431330 0.000000 18 O 2.745135 1.445727 0.000000 19 O 3.325857 1.446455 2.490655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204708 0.6821923 0.6061649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3191423641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100546587251 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062303 -0.000022256 -0.000072493 2 6 0.000058882 0.000008889 0.000285010 3 6 0.000058881 -0.000009202 0.000284994 4 6 0.000062306 0.000022324 -0.000072470 5 6 0.000058885 -0.000009152 -0.000457778 6 6 0.000058886 0.000009628 -0.000457769 7 1 0.000004941 -0.000001966 -0.000006456 8 1 0.000004942 0.000001972 -0.000006452 9 1 -0.000004784 0.000003443 -0.000064833 10 1 -0.000004784 -0.000003374 -0.000064839 11 6 0.000056085 -0.000037026 0.000561038 12 1 0.000010972 -0.000025080 0.000085520 13 6 0.000056091 0.000036421 0.000561074 14 1 0.000010975 0.000024989 0.000085546 15 1 0.000010854 -0.000041107 0.000059216 16 1 0.000010859 0.000041042 0.000059258 17 16 -0.000171431 -0.000000030 0.000082439 18 8 -0.000964012 0.000000210 -0.000253983 19 8 0.000619150 0.000000274 -0.000607021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964012 RMS 0.000232107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018464441 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.58406 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.937079 1.409579 -0.155182 2 6 0 0.733161 0.710129 -0.178291 3 6 0 0.733052 -0.710051 -0.179043 4 6 0 1.936863 -1.409711 -0.156676 5 6 0 3.145249 -0.697930 -0.125443 6 6 0 3.145356 0.697580 -0.124704 7 1 0 1.942967 2.497945 -0.153547 8 1 0 1.942584 -2.498079 -0.156193 9 1 0 4.088384 -1.242612 -0.098701 10 1 0 4.088575 1.242089 -0.097385 11 6 0 -0.616736 -1.343713 -0.165991 12 1 0 -0.836503 -1.858544 -1.123918 13 6 0 -0.616530 1.343983 -0.164566 14 1 0 -0.836219 1.859864 -1.121946 15 1 0 -0.687472 2.146620 0.597551 16 1 0 -0.687801 -2.147147 0.595274 17 16 0 -1.739713 0.000050 0.156313 18 8 0 -2.096854 -0.000665 1.557280 19 8 0 -2.794247 0.000656 -0.833788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392546 0.000000 3 C 2.437844 1.420180 0.000000 4 C 2.819291 2.437844 1.392546 0.000000 5 C 2.429435 2.793490 2.412823 1.402785 0.000000 6 C 1.402785 2.412823 2.793490 2.429435 1.395510 7 H 1.088383 2.158827 3.428671 3.907662 3.414658 8 H 3.907662 3.428671 2.158827 1.088383 2.165153 9 H 3.415468 3.882918 3.398283 2.158779 1.089449 10 H 2.158779 3.398284 3.882918 3.415468 2.157388 11 C 3.755357 2.457771 1.491183 2.554468 3.817226 12 H 4.394524 3.155334 2.162250 2.971291 4.265950 13 C 2.554468 1.491183 2.457771 3.755357 4.280411 14 H 2.971290 2.162251 3.155335 4.394524 4.836053 15 H 2.828091 2.164171 3.283528 4.483690 4.827414 16 H 4.483691 3.283528 2.164171 2.828091 4.160761 17 S 3.950012 2.594470 2.594470 3.950012 4.942612 18 O 4.603687 3.395058 3.395058 4.603686 5.549539 19 O 4.983073 3.657271 3.657272 4.983073 6.022241 6 7 8 9 10 6 C 0.000000 7 H 2.165153 0.000000 8 H 3.414658 4.996025 0.000000 9 H 2.157388 4.312492 2.486757 0.000000 10 H 1.089449 2.486757 4.312492 2.484701 0.000000 11 C 4.280411 4.616338 2.807628 4.706688 5.369453 12 H 4.836052 5.257954 3.011448 5.068033 5.909661 13 C 3.817226 2.807628 4.616338 5.369453 4.706688 14 H 4.265950 3.011448 5.257955 5.909661 5.068033 15 H 4.160761 2.758040 5.390598 5.897496 4.910370 16 H 4.827415 5.390599 2.758040 4.910370 5.897496 17 S 4.942612 4.460675 4.460675 5.964558 5.964558 18 O 5.549539 5.048776 5.048775 6.522414 6.522414 19 O 6.022241 5.398183 5.398183 7.032545 7.032545 11 12 13 14 15 11 C 0.000000 12 H 1.109492 0.000000 13 C 2.687697 3.350362 0.000000 14 H 3.350362 3.718408 1.109492 0.000000 15 H 3.573573 4.361995 1.109090 1.749579 0.000000 16 H 1.109090 1.749579 3.573573 4.361996 4.293767 17 S 1.780634 2.430875 1.780634 2.430875 2.430980 18 O 2.638975 3.497002 2.638975 3.497002 2.741946 19 O 2.644775 2.715431 2.644775 2.715430 3.330525 16 17 18 19 16 H 0.000000 17 S 2.430980 0.000000 18 O 2.741946 1.445773 0.000000 19 O 3.330525 1.446493 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212301 0.6815272 0.6055196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2807223999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100664191640 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055429 -0.000021837 -0.000068575 2 6 0.000055090 0.000009216 0.000267019 3 6 0.000055087 -0.000009507 0.000267008 4 6 0.000055434 0.000021901 -0.000068564 5 6 0.000048711 -0.000009076 -0.000429663 6 6 0.000048712 0.000009523 -0.000429637 7 1 0.000004385 -0.000001932 -0.000006092 8 1 0.000004386 0.000001938 -0.000006096 9 1 -0.000005805 0.000003421 -0.000060760 10 1 -0.000005806 -0.000003356 -0.000060758 11 6 0.000051710 -0.000034080 0.000529270 12 1 0.000010483 -0.000022443 0.000082429 13 6 0.000051715 0.000033512 0.000529301 14 1 0.000010488 0.000022348 0.000082450 15 1 0.000010229 -0.000040395 0.000054424 16 1 0.000010237 0.000040339 0.000054472 17 16 -0.000156965 -0.000000030 0.000077549 18 8 -0.000899587 0.000000210 -0.000252820 19 8 0.000596068 0.000000248 -0.000560959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899587 RMS 0.000218166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019789592 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.82836 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.938251 1.409508 -0.156778 2 6 0 0.734117 0.710073 -0.172126 3 6 0 0.734008 -0.710002 -0.172878 4 6 0 1.938035 -1.409638 -0.158272 5 6 0 3.146605 -0.697939 -0.135354 6 6 0 3.146712 0.697600 -0.134615 7 1 0 1.944096 2.497879 -0.155241 8 1 0 1.943713 -2.498011 -0.157888 9 1 0 4.089906 -1.242619 -0.115287 10 1 0 4.090097 1.242113 -0.113971 11 6 0 -0.615328 -1.344317 -0.153744 12 1 0 -0.834744 -1.868007 -1.107012 13 6 0 -0.615122 1.344574 -0.152319 14 1 0 -0.834458 1.869307 -1.105031 15 1 0 -0.684882 2.140528 0.617002 16 1 0 -0.685210 -2.141076 0.614732 17 16 0 -1.740679 0.000050 0.156887 18 8 0 -2.112681 -0.000662 1.554031 19 8 0 -2.784713 0.000661 -0.844328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392618 0.000000 3 C 2.437782 1.420075 0.000000 4 C 2.819146 2.437782 1.392618 0.000000 5 C 2.429385 2.793555 2.412919 1.402741 0.000000 6 C 1.402741 2.412919 2.793555 2.429385 1.395539 7 H 1.088388 2.158839 3.428575 3.907523 3.414627 8 H 3.907523 3.428575 2.158839 1.088388 2.165114 9 H 3.415424 3.882983 3.398390 2.158771 1.089448 10 H 2.158771 3.398390 3.882983 3.415424 2.157414 11 C 3.755573 2.458019 1.491117 2.554202 3.817104 12 H 4.397107 3.159404 2.162074 2.966229 4.261962 13 C 2.554202 1.491117 2.458019 3.755573 4.280506 14 H 2.966229 2.162074 3.159404 4.397107 4.835275 15 H 2.830892 2.163905 3.280653 4.481565 4.827342 16 H 4.481565 3.280653 2.163905 2.830892 4.162702 17 S 3.952149 2.595572 2.595572 3.952149 4.945517 18 O 4.617953 3.404264 3.404264 4.617953 5.567792 19 O 4.976340 3.652025 3.652025 4.976340 6.014252 6 7 8 9 10 6 C 0.000000 7 H 2.165114 0.000000 8 H 3.414627 4.995891 0.000000 9 H 2.157414 4.312473 2.486759 0.000000 10 H 1.089448 2.486759 4.312473 2.484733 0.000000 11 C 4.280506 4.616614 2.807083 4.706490 5.369565 12 H 4.835275 5.262013 3.002926 5.062293 5.908726 13 C 3.817104 2.807083 4.616614 5.369565 4.706490 14 H 4.261962 3.002926 5.262013 5.908726 5.062293 15 H 4.162702 2.763256 5.387579 5.897502 4.913440 16 H 4.827342 5.387579 2.763256 4.913440 5.897503 17 S 4.945517 4.462526 4.462525 5.967749 5.967749 18 O 5.567792 5.061793 5.061793 6.542260 6.542260 19 O 6.014251 5.391899 5.391899 7.024076 7.024075 11 12 13 14 15 11 C 0.000000 12 H 1.109556 0.000000 13 C 2.688891 3.358623 0.000000 14 H 3.358623 3.737315 1.109556 0.000000 15 H 3.569738 4.366124 1.109173 1.749666 0.000000 16 H 1.109173 1.749666 3.569738 4.366124 4.281605 17 S 1.780514 2.430596 1.780514 2.430596 2.430649 18 O 2.638933 3.493028 2.638933 3.493028 2.738855 19 O 2.644259 2.713541 2.644259 2.713540 3.335237 16 17 18 19 16 H 0.000000 17 S 2.430649 0.000000 18 O 2.738855 1.445820 0.000000 19 O 3.335237 1.446527 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219398 0.6808991 0.6049102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2444119740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100774595887 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048995 -0.000021436 -0.000064659 2 6 0.000051444 0.000009537 0.000249488 3 6 0.000051443 -0.000009812 0.000249465 4 6 0.000048996 0.000021497 -0.000064636 5 6 0.000039348 -0.000008986 -0.000402083 6 6 0.000039348 0.000009406 -0.000402083 7 1 0.000003865 -0.000001900 -0.000005739 8 1 0.000003865 0.000001906 -0.000005733 9 1 -0.000006738 0.000003400 -0.000056766 10 1 -0.000006737 -0.000003338 -0.000056776 11 6 0.000047447 -0.000031273 0.000497785 12 1 0.000010020 -0.000019828 0.000079306 13 6 0.000047451 0.000030735 0.000497814 14 1 0.000010021 0.000019749 0.000079327 15 1 0.000009612 -0.000039629 0.000049690 16 1 0.000009617 0.000039573 0.000049726 17 16 -0.000143461 -0.000000025 0.000072731 18 8 -0.000836645 0.000000196 -0.000250658 19 8 0.000572106 0.000000228 -0.000516200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836645 RMS 0.000204494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021261037 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.07265 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939348 1.409440 -0.158382 2 6 0 0.735052 0.710019 -0.165978 3 6 0 0.734943 -0.709955 -0.166731 4 6 0 1.939132 -1.409569 -0.159875 5 6 0 3.147829 -0.697947 -0.145251 6 6 0 3.147936 0.697619 -0.144512 7 1 0 1.945151 2.497816 -0.156942 8 1 0 1.944768 -2.497947 -0.159588 9 1 0 4.091248 -1.242625 -0.131838 10 1 0 4.091438 1.242137 -0.130522 11 6 0 -0.613930 -1.344891 -0.141459 12 1 0 -0.833017 -1.877441 -1.089952 13 6 0 -0.613724 1.345135 -0.140033 14 1 0 -0.832729 1.878723 -1.087960 15 1 0 -0.682298 2.134295 0.636475 16 1 0 -0.682625 -2.134865 0.634211 17 16 0 -1.741586 0.000050 0.157459 18 8 0 -2.128418 -0.000659 1.550619 19 8 0 -2.774991 0.000666 -0.854766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392687 0.000000 3 C 2.437724 1.419975 0.000000 4 C 2.819010 2.437724 1.392687 0.000000 5 C 2.429338 2.793616 2.413011 1.402700 0.000000 6 C 1.402700 2.413011 2.793616 2.429338 1.395566 7 H 1.088392 2.158851 3.428483 3.907391 3.414598 8 H 3.907391 3.428483 2.158851 1.088392 2.165077 9 H 3.415381 3.883045 3.398490 2.158764 1.089447 10 H 2.158764 3.398490 3.883045 3.415381 2.157439 11 C 3.755777 2.458254 1.491054 2.553947 3.816986 12 H 4.399706 3.163466 2.161911 2.961208 4.258027 13 C 2.553947 1.491054 2.458254 3.755777 4.280594 14 H 2.961208 2.161911 3.163466 4.399707 4.834539 15 H 2.833768 2.163649 3.277724 4.479402 4.827273 16 H 4.479402 3.277724 2.163649 2.833767 4.164693 17 S 3.954163 2.596614 2.596614 3.954163 4.948253 18 O 4.632039 3.413390 3.413390 4.632039 5.585783 19 O 4.969365 3.646644 3.646644 4.969365 6.005936 6 7 8 9 10 6 C 0.000000 7 H 2.165077 0.000000 8 H 3.414598 4.995764 0.000000 9 H 2.157439 4.312455 2.486761 0.000000 10 H 1.089447 2.486761 4.312455 2.484762 0.000000 11 C 4.280594 4.616875 2.806564 4.706299 5.369667 12 H 4.834539 5.266080 2.994443 5.056615 5.907836 13 C 3.816986 2.806564 4.616875 5.369667 4.706299 14 H 4.258027 2.994443 5.266080 5.907837 5.056615 15 H 4.164693 2.768599 5.384501 5.897511 4.916583 16 H 4.827273 5.384502 2.768599 4.916583 5.897511 17 S 4.948253 4.464270 4.464270 5.970752 5.970752 18 O 5.585783 5.074653 5.074653 6.561813 6.561813 19 O 6.005935 5.385393 5.385393 7.015243 7.015243 11 12 13 14 15 11 C 0.000000 12 H 1.109615 0.000000 13 C 2.690027 3.366813 0.000000 14 H 3.366813 3.756164 1.109615 0.000000 15 H 3.565753 4.370045 1.109253 1.749750 0.000000 16 H 1.109253 1.749750 3.565753 4.370045 4.269161 17 S 1.780401 2.430330 1.780401 2.430330 2.430339 18 O 2.638894 3.488981 2.638894 3.488981 2.735864 19 O 2.643769 2.711800 2.643769 2.711800 3.339990 16 17 18 19 16 H 0.000000 17 S 2.430339 0.000000 18 O 2.735864 1.445868 0.000000 19 O 3.339990 1.446557 2.490769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226013 0.6803079 0.6043365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2102098724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100877924915 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042975 -0.000021060 -0.000060710 2 6 0.000047955 0.000009867 0.000232359 3 6 0.000047952 -0.000010118 0.000232360 4 6 0.000042980 0.000021119 -0.000060702 5 6 0.000030773 -0.000008883 -0.000375074 6 6 0.000030773 0.000009275 -0.000375040 7 1 0.000003382 -0.000001871 -0.000005376 8 1 0.000003382 0.000001876 -0.000005381 9 1 -0.000007583 0.000003378 -0.000052870 10 1 -0.000007585 -0.000003322 -0.000052865 11 6 0.000043292 -0.000028594 0.000466572 12 1 0.000009575 -0.000017261 0.000076156 13 6 0.000043298 0.000028094 0.000466600 14 1 0.000009580 0.000017170 0.000076172 15 1 0.000009000 -0.000038797 0.000044992 16 1 0.000009008 0.000038753 0.000045041 17 16 -0.000130904 -0.000000030 0.000067993 18 8 -0.000775149 0.000000198 -0.000247509 19 8 0.000547297 0.000000207 -0.000472718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775149 RMS 0.000191081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022905099 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.31694 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940370 1.409377 -0.159993 2 6 0 0.735967 0.709969 -0.159847 3 6 0 0.735858 -0.709912 -0.160600 4 6 0 1.940154 -1.409504 -0.161487 5 6 0 3.148919 -0.697955 -0.155133 6 6 0 3.149026 0.697637 -0.154393 7 1 0 1.946131 2.497757 -0.158647 8 1 0 1.945748 -2.497886 -0.161295 9 1 0 4.092410 -1.242630 -0.148354 10 1 0 4.092601 1.242160 -0.147037 11 6 0 -0.612543 -1.345436 -0.129137 12 1 0 -0.831320 -1.886841 -1.072740 13 6 0 -0.612336 1.345666 -0.127711 14 1 0 -0.831031 1.888104 -1.070739 15 1 0 -0.679721 2.127923 0.655962 16 1 0 -0.680047 -2.128513 0.653706 17 16 0 -1.742434 0.000050 0.158028 18 8 0 -2.144065 -0.000656 1.547043 19 8 0 -2.765082 0.000670 -0.865099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392752 0.000000 3 C 2.437669 1.419880 0.000000 4 C 2.818881 2.437669 1.392752 0.000000 5 C 2.429293 2.793673 2.413097 1.402660 0.000000 6 C 1.402660 2.413097 2.793673 2.429293 1.395592 7 H 1.088396 2.158862 3.428397 3.907267 3.414570 8 H 3.907267 3.428397 2.158862 1.088396 2.165042 9 H 3.415341 3.883102 3.398585 2.158756 1.089446 10 H 2.158756 3.398585 3.883102 3.415341 2.157463 11 C 3.755969 2.458477 1.490995 2.553705 3.816871 12 H 4.402320 3.167520 2.161761 2.956230 4.254146 13 C 2.553705 1.490995 2.458477 3.755969 4.280676 14 H 2.956230 2.161761 3.167520 4.402320 4.833843 15 H 2.836717 2.163403 3.274743 4.477204 4.827209 16 H 4.477204 3.274743 2.163403 2.836717 4.166737 17 S 3.956056 2.597595 2.597595 3.956056 4.950820 18 O 4.645941 3.422433 3.422433 4.645941 5.603509 19 O 4.962147 3.641130 3.641130 4.962147 5.997294 6 7 8 9 10 6 C 0.000000 7 H 2.165042 0.000000 8 H 3.414570 4.995644 0.000000 9 H 2.157463 4.312438 2.486763 0.000000 10 H 1.089446 2.486763 4.312438 2.484790 0.000000 11 C 4.280676 4.617122 2.806070 4.706115 5.369762 12 H 4.833844 5.270152 2.986003 5.051001 5.906993 13 C 3.816871 2.806070 4.617122 5.369762 4.706115 14 H 4.254146 2.986003 5.270152 5.906993 5.051001 15 H 4.166737 2.774070 5.381367 5.897524 4.919800 16 H 4.827209 5.381367 2.774070 4.919800 5.897524 17 S 4.950820 4.465908 4.465908 5.973569 5.973569 18 O 5.603509 5.087352 5.087352 6.581071 6.581071 19 O 5.997294 5.378666 5.378666 7.006049 7.006049 11 12 13 14 15 11 C 0.000000 12 H 1.109671 0.000000 13 C 2.691102 3.374927 0.000000 14 H 3.374927 3.774946 1.109671 0.000000 15 H 3.561617 4.373754 1.109329 1.749830 0.000000 16 H 1.109329 1.749830 3.561617 4.373754 4.256437 17 S 1.780295 2.430077 1.780295 2.430077 2.430050 18 O 2.638859 3.484861 2.638859 3.484862 2.732980 19 O 2.643306 2.710212 2.643306 2.710212 3.344781 16 17 18 19 16 H 0.000000 17 S 2.430050 0.000000 18 O 2.732979 1.445915 0.000000 19 O 3.344781 1.446582 2.490802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232158 0.6797535 0.6037984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1781159120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100974297462 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037472 -0.000020710 -0.000056778 2 6 0.000044568 0.000010110 0.000215659 3 6 0.000044567 -0.000010349 0.000215634 4 6 0.000037473 0.000020764 -0.000056756 5 6 0.000022910 -0.000008854 -0.000348532 6 6 0.000022911 0.000009220 -0.000348545 7 1 0.000002936 -0.000001842 -0.000005026 8 1 0.000002935 0.000001847 -0.000005019 9 1 -0.000008348 0.000003361 -0.000049039 10 1 -0.000008347 -0.000003306 -0.000049050 11 6 0.000039250 -0.000026073 0.000435623 12 1 0.000009154 -0.000014712 0.000072973 13 6 0.000039254 0.000025602 0.000435650 14 1 0.000009154 0.000014643 0.000072988 15 1 0.000008395 -0.000037913 0.000040361 16 1 0.000008400 0.000037867 0.000040393 17 16 -0.000119222 -0.000000019 0.000063369 18 8 -0.000715070 0.000000178 -0.000243384 19 8 0.000521608 0.000000186 -0.000430522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715070 RMS 0.000177914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024752661 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.56124 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941316 1.409317 -0.161611 2 6 0 0.736861 0.709921 -0.153732 3 6 0 0.736752 -0.709870 -0.154485 4 6 0 1.941100 -1.409443 -0.163105 5 6 0 3.149878 -0.697963 -0.165000 6 6 0 3.149984 0.697654 -0.164261 7 1 0 1.947038 2.497702 -0.160359 8 1 0 1.946655 -2.497829 -0.163006 9 1 0 4.093393 -1.242635 -0.164837 10 1 0 4.093584 1.242181 -0.163520 11 6 0 -0.611166 -1.345949 -0.116781 12 1 0 -0.829653 -1.896202 -1.055380 13 6 0 -0.610960 1.346166 -0.115354 14 1 0 -0.829362 1.897448 -1.053369 15 1 0 -0.677152 2.121411 0.675458 16 1 0 -0.677478 -2.122023 0.673208 17 16 0 -1.743223 0.000050 0.158594 18 8 0 -2.159617 -0.000653 1.543305 19 8 0 -2.754988 0.000675 -0.875327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392813 0.000000 3 C 2.437618 1.419791 0.000000 4 C 2.818760 2.437618 1.392813 0.000000 5 C 2.429251 2.793727 2.413178 1.402623 0.000000 6 C 1.402623 2.413178 2.793727 2.429251 1.395617 7 H 1.088400 2.158873 3.428315 3.907150 3.414545 8 H 3.907150 3.428315 2.158873 1.088400 2.165009 9 H 3.415303 3.883157 3.398674 2.158749 1.089445 10 H 2.158749 3.398674 3.883157 3.415303 2.157485 11 C 3.756150 2.458687 1.490939 2.553475 3.816760 12 H 4.404946 3.171563 2.161625 2.951298 4.250320 13 C 2.553475 1.490939 2.458687 3.756150 4.280750 14 H 2.951298 2.161625 3.171563 4.404946 4.833188 15 H 2.839742 2.163168 3.271710 4.474970 4.827152 16 H 4.474971 3.271710 2.163168 2.839742 4.168835 17 S 3.957827 2.598515 2.598515 3.957827 4.953218 18 O 4.659657 3.431390 3.431390 4.659657 5.620968 19 O 4.954687 3.635483 3.635483 4.954687 5.988330 6 7 8 9 10 6 C 0.000000 7 H 2.165009 0.000000 8 H 3.414545 4.995531 0.000000 9 H 2.157485 4.312421 2.486765 0.000000 10 H 1.089445 2.486765 4.312421 2.484816 0.000000 11 C 4.280750 4.617354 2.805604 4.705939 5.369848 12 H 4.833187 5.274227 2.977612 5.045454 5.906194 13 C 3.816760 2.805604 4.617354 5.369848 4.705939 14 H 4.250320 2.977611 5.274227 5.906194 5.045454 15 H 4.168835 2.779669 5.378175 5.897542 4.923094 16 H 4.827152 5.378175 2.779668 4.923094 5.897543 17 S 4.953218 4.467440 4.467440 5.976200 5.976200 18 O 5.620968 5.099888 5.099888 6.600031 6.600031 19 O 5.988330 5.371719 5.371719 6.996495 6.996495 11 12 13 14 15 11 C 0.000000 12 H 1.109723 0.000000 13 C 2.692115 3.382961 0.000000 14 H 3.382961 3.793650 1.109723 0.000000 15 H 3.557328 4.377245 1.109401 1.749906 0.000000 16 H 1.109401 1.749906 3.557328 4.377246 4.243435 17 S 1.780196 2.429838 1.780196 2.429839 2.429780 18 O 2.638827 3.480672 2.638827 3.480672 2.730205 19 O 2.642870 2.708778 2.642870 2.708778 3.349606 16 17 18 19 16 H 0.000000 17 S 2.429780 0.000000 18 O 2.730205 1.445963 0.000000 19 O 3.349605 1.446603 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237845 0.6792357 0.6032959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1481264547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101063825863 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032357 -0.000020380 -0.000052832 2 6 0.000041343 0.000010369 0.000199302 3 6 0.000041340 -0.000010582 0.000199315 4 6 0.000032362 0.000020432 -0.000052816 5 6 0.000015797 -0.000008803 -0.000322520 6 6 0.000015798 0.000009142 -0.000322489 7 1 0.000002522 -0.000001817 -0.000004665 8 1 0.000002522 0.000001821 -0.000004672 9 1 -0.000009032 0.000003341 -0.000045301 10 1 -0.000009034 -0.000003293 -0.000045296 11 6 0.000035297 -0.000023681 0.000404929 12 1 0.000008750 -0.000012221 0.000069759 13 6 0.000035303 0.000023248 0.000404957 14 1 0.000008753 0.000012136 0.000069771 15 1 0.000007796 -0.000036966 0.000035765 16 1 0.000007804 0.000036929 0.000035813 17 16 -0.000108468 -0.000000032 0.000058843 18 8 -0.000656350 0.000000186 -0.000238361 19 8 0.000495140 0.000000169 -0.000389503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656350 RMS 0.000164982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026857387 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.80553 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.942186 1.409261 -0.163234 2 6 0 0.737733 0.709876 -0.147631 3 6 0 0.737624 -0.709832 -0.148384 4 6 0 1.941970 -1.409385 -0.164729 5 6 0 3.150703 -0.697969 -0.174854 6 6 0 3.150810 0.697671 -0.174114 7 1 0 1.947870 2.497650 -0.162074 8 1 0 1.947487 -2.497775 -0.164722 9 1 0 4.094198 -1.242638 -0.181288 10 1 0 4.094389 1.242202 -0.179970 11 6 0 -0.609800 -1.346430 -0.104392 12 1 0 -0.828015 -1.905520 -1.037875 13 6 0 -0.609594 1.346634 -0.102965 14 1 0 -0.827723 1.906746 -1.035855 15 1 0 -0.674594 2.114762 0.694955 16 1 0 -0.674918 -2.115394 0.692714 17 16 0 -1.743954 0.000049 0.159156 18 8 0 -2.175073 -0.000649 1.539403 19 8 0 -2.744710 0.000680 -0.885448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392871 0.000000 3 C 2.437569 1.419708 0.000000 4 C 2.818647 2.437569 1.392871 0.000000 5 C 2.429212 2.793778 2.413253 1.402588 0.000000 6 C 1.402588 2.413253 2.793778 2.429212 1.395641 7 H 1.088404 2.158883 3.428239 3.907041 3.414521 8 H 3.907041 3.428239 2.158883 1.088404 2.164979 9 H 3.415268 3.883207 3.398757 2.158742 1.089444 10 H 2.158742 3.398757 3.883207 3.415268 2.157506 11 C 3.756319 2.458884 1.490888 2.553260 3.816655 12 H 4.407582 3.175594 2.161502 2.946413 4.246550 13 C 2.553259 1.490888 2.458884 3.756319 4.280818 14 H 2.946413 2.161502 3.175594 4.407582 4.832571 15 H 2.842843 2.162944 3.268626 4.472703 4.827103 16 H 4.472703 3.268625 2.162944 2.842843 4.170988 17 S 3.959475 2.599373 2.599373 3.959475 4.955448 18 O 4.673183 3.440258 3.440258 4.673184 5.638158 19 O 4.946988 3.629703 3.629703 4.946988 5.979043 6 7 8 9 10 6 C 0.000000 7 H 2.164979 0.000000 8 H 3.414521 4.995426 0.000000 9 H 2.157506 4.312406 2.486767 0.000000 10 H 1.089444 2.486767 4.312406 2.484840 0.000000 11 C 4.280818 4.617570 2.805166 4.705772 5.369927 12 H 4.832571 5.278302 2.969272 5.039974 5.905439 13 C 3.816655 2.805166 4.617570 5.369927 4.705772 14 H 4.246550 2.969272 5.278302 5.905439 5.039974 15 H 4.170988 2.785394 5.374928 5.897568 4.926464 16 H 4.827103 5.374928 2.785394 4.926464 5.897568 17 S 4.955448 4.468866 4.468866 5.978645 5.978645 18 O 5.638158 5.112258 5.112258 6.618691 6.618691 19 O 5.979043 5.364554 5.364554 6.986583 6.986583 11 12 13 14 15 11 C 0.000000 12 H 1.109770 0.000000 13 C 2.693064 3.390909 0.000000 14 H 3.390909 3.812266 1.109770 0.000000 15 H 3.552887 4.380515 1.109470 1.749978 0.000000 16 H 1.109470 1.749978 3.552887 4.380514 4.230157 17 S 1.780104 2.429614 1.780104 2.429613 2.429531 18 O 2.638801 3.476415 2.638801 3.476415 2.727544 19 O 2.642460 2.707499 2.642459 2.707499 3.354460 16 17 18 19 16 H 0.000000 17 S 2.429531 0.000000 18 O 2.727544 1.446010 0.000000 19 O 3.354460 1.446621 2.490861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243085 0.6787546 0.6028289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1202414190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000128 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101146615930 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027658 -0.000020075 -0.000048903 2 6 0.000038256 0.000010601 0.000183331 3 6 0.000038257 -0.000010804 0.000183310 4 6 0.000027658 0.000020121 -0.000048885 5 6 0.000009396 -0.000008755 -0.000296919 6 6 0.000009398 0.000009069 -0.000296931 7 1 0.000002144 -0.000001791 -0.000004317 8 1 0.000002143 0.000001796 -0.000004309 9 1 -0.000009640 0.000003325 -0.000041619 10 1 -0.000009639 -0.000003279 -0.000041629 11 6 0.000031463 -0.000021452 0.000374491 12 1 0.000008367 -0.000009747 0.000066509 13 6 0.000031465 0.000021048 0.000374513 14 1 0.000008367 0.000009683 0.000066519 15 1 0.000007201 -0.000035962 0.000031240 16 1 0.000007206 0.000035927 0.000031270 17 16 -0.000098607 -0.000000012 0.000054363 18 8 -0.000598969 0.000000162 -0.000232372 19 8 0.000467875 0.000000147 -0.000349661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598969 RMS 0.000152275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029266004 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.04983 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.942980 1.409210 -0.164863 2 6 0 0.738584 0.709834 -0.141544 3 6 0 0.738475 -0.709796 -0.142296 4 6 0 1.942764 -1.409332 -0.166357 5 6 0 3.151397 -0.697975 -0.184693 6 6 0 3.151504 0.697688 -0.183953 7 1 0 1.948628 2.497602 -0.163793 8 1 0 1.948245 -2.497726 -0.166440 9 1 0 4.094825 -1.242641 -0.197706 10 1 0 4.095016 1.242222 -0.196389 11 6 0 -0.608446 -1.346879 -0.091973 12 1 0 -0.826405 -1.914788 -1.020229 13 6 0 -0.608239 1.347069 -0.090545 14 1 0 -0.826111 1.915995 -1.018198 15 1 0 -0.672046 2.107976 0.714450 16 1 0 -0.672370 -2.108629 0.712214 17 16 0 -1.744626 0.000049 0.159715 18 8 0 -2.190429 -0.000646 1.535339 19 8 0 -2.734250 0.000684 -0.895459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392925 0.000000 3 C 2.437525 1.419630 0.000000 4 C 2.818542 2.437525 1.392925 0.000000 5 C 2.429176 2.793825 2.413323 1.402554 0.000000 6 C 1.402554 2.413323 2.793825 2.429176 1.395663 7 H 1.088408 2.158892 3.428168 3.906939 3.414499 8 H 3.906939 3.428168 2.158892 1.088408 2.164950 9 H 3.415234 3.883254 3.398835 2.158735 1.089443 10 H 2.158735 3.398835 3.883254 3.415234 2.157526 11 C 3.756476 2.459067 1.490839 2.553058 3.816555 12 H 4.410227 3.179609 2.161393 2.941578 4.242837 13 C 2.553058 1.490839 2.459067 3.756476 4.280880 14 H 2.941577 2.161393 3.179609 4.410227 4.831992 15 H 2.846020 2.162731 3.265490 4.470403 4.827063 16 H 4.470404 3.265490 2.162731 2.846019 4.173198 17 S 3.961000 2.600169 2.600169 3.961000 4.957509 18 O 4.686518 3.449034 3.449034 4.686518 5.655076 19 O 4.939048 3.623791 3.623791 4.939048 5.969435 6 7 8 9 10 6 C 0.000000 7 H 2.164950 0.000000 8 H 3.414499 4.995328 0.000000 9 H 2.157526 4.312392 2.486770 0.000000 10 H 1.089443 2.486770 4.312392 2.484863 0.000000 11 C 4.280880 4.617772 2.804757 4.705614 5.369999 12 H 4.831992 5.282374 2.960988 5.034564 5.904727 13 C 3.816555 2.804757 4.617772 5.369999 4.705614 14 H 4.242837 2.960988 5.282374 5.904727 5.034564 15 H 4.173198 2.791246 5.371627 5.897603 4.929913 16 H 4.827064 5.371627 2.791245 4.929913 5.897603 17 S 4.957509 4.470184 4.470184 5.980904 5.980904 18 O 5.655076 5.124460 5.124459 6.637049 6.637049 19 O 5.969435 5.357171 5.357171 6.976316 6.976316 11 12 13 14 15 11 C 0.000000 12 H 1.109813 0.000000 13 C 2.693948 3.398767 0.000000 14 H 3.398767 3.830784 1.109813 0.000000 15 H 3.548293 4.383556 1.109535 1.750046 0.000000 16 H 1.109535 1.750046 3.548293 4.383556 4.216606 17 S 1.780019 2.429403 1.780019 2.429403 2.429303 18 O 2.638780 3.472093 2.638780 3.472093 2.725001 19 O 2.642075 2.706377 2.642075 2.706377 3.359340 16 17 18 19 16 H 0.000000 17 S 2.429303 0.000000 18 O 2.725001 1.446057 0.000000 19 O 3.359340 1.446634 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247887 0.6783101 0.6023973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0944589387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101222766716 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023301 -0.000019790 -0.000044969 2 6 0.000035344 0.000010875 0.000167650 3 6 0.000035343 -0.000011056 0.000167652 4 6 0.000023306 0.000019834 -0.000044949 5 6 0.000003717 -0.000008659 -0.000271794 6 6 0.000003719 0.000008947 -0.000271760 7 1 0.000001798 -0.000001769 -0.000003956 8 1 0.000001799 0.000001773 -0.000003962 9 1 -0.000010170 0.000003308 -0.000038022 10 1 -0.000010172 -0.000003267 -0.000038017 11 6 0.000027712 -0.000019357 0.000344284 12 1 0.000007998 -0.000007333 0.000063226 13 6 0.000027716 0.000018991 0.000344304 14 1 0.000008001 0.000007256 0.000063234 15 1 0.000006613 -0.000034895 0.000026752 16 1 0.000006620 0.000034867 0.000026796 17 16 -0.000089582 -0.000000028 0.000049954 18 8 -0.000542879 0.000000171 -0.000225461 19 8 0.000439816 0.000000133 -0.000310961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542879 RMS 0.000139779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032055075 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.29412 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.943697 1.409162 -0.166495 2 6 0 0.739413 0.709794 -0.135468 3 6 0 0.739304 -0.709764 -0.136221 4 6 0 1.943481 -1.409283 -0.167989 5 6 0 3.151959 -0.697981 -0.194518 6 6 0 3.152066 0.697703 -0.193778 7 1 0 1.949311 2.497558 -0.165514 8 1 0 1.948928 -2.497680 -0.168162 9 1 0 4.095275 -1.242642 -0.214095 10 1 0 4.095465 1.242241 -0.212777 11 6 0 -0.607103 -1.347294 -0.079526 12 1 0 -0.824822 -1.924003 -1.002444 13 6 0 -0.606896 1.347471 -0.078098 14 1 0 -0.824527 1.925190 -1.000404 15 1 0 -0.669513 2.101054 0.733932 16 1 0 -0.669835 -2.101728 0.731705 17 16 0 -1.745239 0.000049 0.160270 18 8 0 -2.205684 -0.000642 1.531112 19 8 0 -2.723610 0.000689 -0.905359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392975 0.000000 3 C 2.437484 1.419558 0.000000 4 C 2.818445 2.437484 1.392975 0.000000 5 C 2.429142 2.793868 2.413388 1.402524 0.000000 6 C 1.402524 2.413388 2.793868 2.429142 1.395684 7 H 1.088411 2.158901 3.428102 3.906846 3.414479 8 H 3.906846 3.428102 2.158901 1.088411 2.164924 9 H 3.415204 3.883298 3.398907 2.158729 1.089442 10 H 2.158729 3.398907 3.883298 3.415204 2.157544 11 C 3.756620 2.459237 1.490795 2.552870 3.816461 12 H 4.412879 3.183608 2.161298 2.936793 4.239182 13 C 2.552870 1.490795 2.459237 3.756620 4.280937 14 H 2.936794 2.161298 3.183608 4.412878 4.831451 15 H 2.849272 2.162529 3.262304 4.468072 4.827035 16 H 4.468072 3.262304 2.162529 2.849272 4.175465 17 S 3.962401 2.600902 2.600902 3.962402 4.959402 18 O 4.699657 3.457716 3.457716 4.699658 5.671721 19 O 4.930870 3.617747 3.617747 4.930870 5.959509 6 7 8 9 10 6 C 0.000000 7 H 2.164924 0.000000 8 H 3.414479 4.995238 0.000000 9 H 2.157544 4.312380 2.486772 0.000000 10 H 1.089442 2.486772 4.312380 2.484883 0.000000 11 C 4.280937 4.617957 2.804378 4.705467 5.370065 12 H 4.831451 5.286441 2.952765 5.029225 5.904058 13 C 3.816461 2.804378 4.617957 5.370065 4.705467 14 H 4.239182 2.952765 5.286441 5.904057 5.029225 15 H 4.175465 2.797223 5.368274 5.897649 4.933441 16 H 4.827034 5.368273 2.797223 4.933441 5.897649 17 S 4.959402 4.471396 4.471396 5.982978 5.982978 18 O 5.671720 5.136489 5.136489 6.655102 6.655102 19 O 5.959509 5.349572 5.349572 6.965695 6.965696 11 12 13 14 15 11 C 0.000000 12 H 1.109852 0.000000 13 C 2.694765 3.406530 0.000000 14 H 3.406529 3.849193 1.109852 0.000000 15 H 3.543546 4.386366 1.109596 1.750109 0.000000 16 H 1.109596 1.750109 3.543546 4.386366 4.202783 17 S 1.779941 2.429207 1.779941 2.429206 2.429094 18 O 2.638766 3.467708 2.638766 3.467708 2.722581 19 O 2.641716 2.705413 2.641716 2.705413 3.364243 16 17 18 19 16 H 0.000000 17 S 2.429094 0.000000 18 O 2.722581 1.446104 0.000000 19 O 3.364243 1.446644 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252263 0.6779019 0.6020010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707761658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101292370384 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019366 -0.000019529 -0.000041058 2 6 0.000032561 0.000011109 0.000152300 3 6 0.000032560 -0.000011277 0.000152284 4 6 0.000019366 0.000019570 -0.000041040 5 6 -0.000001296 -0.000008588 -0.000247030 6 6 -0.000001295 0.000008849 -0.000247041 7 1 0.000001485 -0.000001749 -0.000003609 8 1 0.000001485 0.000001753 -0.000003601 9 1 -0.000010632 0.000003294 -0.000034466 10 1 -0.000010631 -0.000003254 -0.000034476 11 6 0.000024060 -0.000017420 0.000314294 12 1 0.000007648 -0.000004942 0.000059908 13 6 0.000024062 0.000017081 0.000314311 14 1 0.000007647 0.000004886 0.000059913 15 1 0.000006032 -0.000033773 0.000022333 16 1 0.000006036 0.000033748 0.000022362 17 16 -0.000081431 -0.000000008 0.000045685 18 8 -0.000488014 0.000000144 -0.000217712 19 8 0.000410990 0.000000110 -0.000273358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488014 RMS 0.000127489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035329282 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.53841 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.944338 1.409119 -0.168130 2 6 0 0.740219 0.709758 -0.129404 3 6 0 0.740110 -0.709734 -0.130156 4 6 0 1.944122 -1.409238 -0.169623 5 6 0 3.152389 -0.697985 -0.204329 6 6 0 3.152496 0.697718 -0.203589 7 1 0 1.949919 2.497517 -0.167237 8 1 0 1.949536 -2.497638 -0.169884 9 1 0 4.095548 -1.242643 -0.230454 10 1 0 4.095738 1.242259 -0.229137 11 6 0 -0.605772 -1.347675 -0.067054 12 1 0 -0.823265 -1.933157 -0.984526 13 6 0 -0.605565 1.347839 -0.065625 14 1 0 -0.822969 1.934326 -0.982475 15 1 0 -0.666994 2.093999 0.753399 16 1 0 -0.667315 -2.094694 0.751179 17 16 0 -1.745793 0.000049 0.160822 18 8 0 -2.220833 -0.000639 1.526723 19 8 0 -2.712792 0.000693 -0.915146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393021 0.000000 3 C 2.437446 1.419493 0.000000 4 C 2.818357 2.437446 1.393021 0.000000 5 C 2.429111 2.793907 2.413447 1.402495 0.000000 6 C 1.402495 2.413448 2.793907 2.429111 1.395703 7 H 1.088414 2.158909 3.428042 3.906760 3.414461 8 H 3.906760 3.428042 2.158909 1.088414 2.164900 9 H 3.415176 3.883338 3.398972 2.158723 1.089441 10 H 2.158723 3.398972 3.883338 3.415176 2.157560 11 C 3.756753 2.459393 1.490754 2.552698 3.816374 12 H 4.415534 3.187588 2.161216 2.932063 4.235586 13 C 2.552698 1.490754 2.459393 3.756753 4.280987 14 H 2.932063 2.161216 3.187588 4.415534 4.830947 15 H 2.852601 2.162339 3.259069 4.465710 4.827018 16 H 4.465710 3.259069 2.162339 2.852601 4.177790 17 S 3.963680 2.601572 2.601572 3.963680 4.961127 18 O 4.712600 3.466302 3.466302 4.712599 5.688088 19 O 4.922455 3.611572 3.611572 4.922455 5.949266 6 7 8 9 10 6 C 0.000000 7 H 2.164900 0.000000 8 H 3.414461 4.995156 0.000000 9 H 2.157560 4.312368 2.486774 0.000000 10 H 1.089441 2.486774 4.312368 2.484902 0.000000 11 C 4.280987 4.618127 2.804030 4.705330 5.370123 12 H 4.830947 5.290500 2.944606 5.023958 5.903429 13 C 3.816374 2.804030 4.618127 5.370123 4.705330 14 H 4.235586 2.944606 5.290500 5.903429 5.023958 15 H 4.177790 2.803325 5.364868 5.897707 4.937049 16 H 4.827018 5.364868 2.803325 4.937049 5.897707 17 S 4.961127 4.472501 4.472501 5.984868 5.984868 18 O 5.688088 5.148345 5.148345 6.672849 6.672849 19 O 5.949266 5.341758 5.341758 6.954723 6.954723 11 12 13 14 15 11 C 0.000000 12 H 1.109886 0.000000 13 C 2.695514 3.414192 0.000000 14 H 3.414192 3.867484 1.109886 0.000000 15 H 3.538646 4.388940 1.109653 1.750167 0.000000 16 H 1.109653 1.750167 3.538646 4.388940 4.188694 17 S 1.779870 2.429025 1.779870 2.429025 2.428906 18 O 2.638760 3.463263 2.638760 3.463263 2.720286 19 O 2.641381 2.704608 2.641381 2.704608 3.369164 16 17 18 19 16 H 0.000000 17 S 2.428906 0.000000 18 O 2.720286 1.446150 0.000000 19 O 3.369164 1.446649 2.490933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256221 0.6775302 0.6016401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0491952339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101355512133 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015816 -0.000019289 -0.000037148 2 6 0.000029915 0.000011327 0.000137206 3 6 0.000029914 -0.000011476 0.000137197 4 6 0.000015821 0.000019326 -0.000037128 5 6 -0.000005652 -0.000008520 -0.000222677 6 6 -0.000005651 0.000008758 -0.000222650 7 1 0.000001204 -0.000001730 -0.000003258 8 1 0.000001206 0.000001733 -0.000003261 9 1 -0.000011019 0.000003278 -0.000030986 10 1 -0.000011022 -0.000003244 -0.000030984 11 6 0.000020503 -0.000015639 0.000284502 12 1 0.000007307 -0.000002615 0.000056553 13 6 0.000020506 0.000015338 0.000284519 14 1 0.000007310 0.000002545 0.000056556 15 1 0.000005458 -0.000032589 0.000017956 16 1 0.000005464 0.000032571 0.000017998 17 16 -0.000074017 -0.000000027 0.000041499 18 8 -0.000434378 0.000000154 -0.000208989 19 8 0.000381317 0.000000100 -0.000236905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434378 RMS 0.000115389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039208826 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.78271 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.944902 1.409079 -0.169766 2 6 0 0.741003 0.709725 -0.123349 3 6 0 0.740894 -0.709708 -0.124102 4 6 0 1.944686 -1.409197 -0.171260 5 6 0 3.152688 -0.697988 -0.214126 6 6 0 3.152795 0.697732 -0.213386 7 1 0 1.950453 2.497481 -0.168960 8 1 0 1.950070 -2.497599 -0.171608 9 1 0 4.095644 -1.242643 -0.246785 10 1 0 4.095834 1.242276 -0.245468 11 6 0 -0.604452 -1.348022 -0.054557 12 1 0 -0.821734 -1.942249 -0.966476 13 6 0 -0.604246 1.348172 -0.053128 14 1 0 -0.821436 1.943398 -0.964417 15 1 0 -0.664491 2.086812 0.772842 16 1 0 -0.664811 -2.087528 0.770630 17 16 0 -1.746289 0.000048 0.161369 18 8 0 -2.235876 -0.000635 1.522171 19 8 0 -2.701797 0.000697 -0.924819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393063 0.000000 3 C 2.437412 1.419433 0.000000 4 C 2.818276 2.437412 1.393063 0.000000 5 C 2.429083 2.793943 2.413501 1.402470 0.000000 6 C 1.402470 2.413501 2.793943 2.429083 1.395720 7 H 1.088416 2.158916 3.427988 3.906683 3.414445 8 H 3.906683 3.427988 2.158916 1.088416 2.164878 9 H 3.415150 3.883374 3.399031 2.158718 1.089441 10 H 2.158718 3.399031 3.883374 3.415150 2.157576 11 C 3.756872 2.459534 1.490718 2.552542 3.816295 12 H 4.418193 3.191548 2.161148 2.927387 4.232049 13 C 2.552542 1.490718 2.459534 3.756872 4.281032 14 H 2.927387 2.161148 3.191548 4.418192 4.830478 15 H 2.856006 2.162162 3.255786 4.463319 4.827015 16 H 4.463319 3.255785 2.162161 2.856006 4.180175 17 S 3.964835 2.602178 2.602178 3.964835 4.962683 18 O 4.725342 3.474789 3.474789 4.725342 5.704178 19 O 4.913803 3.605266 3.605266 4.913803 5.938706 6 7 8 9 10 6 C 0.000000 7 H 2.164878 0.000000 8 H 3.414445 4.995081 0.000000 9 H 2.157576 4.312357 2.486776 0.000000 10 H 1.089441 2.486776 4.312357 2.484919 0.000000 11 C 4.281032 4.618281 2.803714 4.705206 5.370175 12 H 4.830478 5.294549 2.936516 5.018766 5.902841 13 C 3.816295 2.803714 4.618281 5.370175 4.705206 14 H 4.232049 2.936516 5.294549 5.902840 5.018766 15 H 4.180175 2.809550 5.361413 5.897779 4.940738 16 H 4.827015 5.361412 2.809550 4.940738 5.897779 17 S 4.962683 4.473498 4.473498 5.986573 5.986573 18 O 5.704178 5.160025 5.160025 6.690286 6.690286 19 O 5.938706 5.333730 5.333730 6.943401 6.943401 11 12 13 14 15 11 C 0.000000 12 H 1.109916 0.000000 13 C 2.696194 3.421750 0.000000 14 H 3.421750 3.885648 1.109916 0.000000 15 H 3.533593 4.391274 1.109706 1.750220 0.000000 16 H 1.109706 1.750220 3.533593 4.391274 4.174341 17 S 1.779806 2.428859 1.779806 2.428859 2.428738 18 O 2.638762 3.458761 2.638762 3.458761 2.718121 19 O 2.641071 2.703962 2.641071 2.703962 3.374099 16 17 18 19 16 H 0.000000 17 S 2.428738 0.000000 18 O 2.718121 1.446195 0.000000 19 O 3.374099 1.446651 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259769 0.6771948 0.6013144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0297131786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101412269933 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012646 -0.000019077 -0.000033249 2 6 0.000027405 0.000011536 0.000122354 3 6 0.000027404 -0.000011671 0.000122340 4 6 0.000012647 0.000019110 -0.000033228 5 6 -0.000009363 -0.000008459 -0.000198636 6 6 -0.000009362 0.000008670 -0.000198646 7 1 0.000000956 -0.000001713 -0.000002911 8 1 0.000000955 0.000001716 -0.000002905 9 1 -0.000011340 0.000003266 -0.000027548 10 1 -0.000011339 -0.000003235 -0.000027555 11 6 0.000017038 -0.000014021 0.000254902 12 1 0.000006985 -0.000000315 0.000053161 13 6 0.000017039 0.000013745 0.000254915 14 1 0.000006983 0.000000265 0.000053161 15 1 0.000004893 -0.000031350 0.000013647 16 1 0.000004897 0.000031334 0.000013673 17 16 -0.000067371 -0.000000003 0.000037382 18 8 -0.000381915 0.000000124 -0.000199346 19 8 0.000350844 0.000000077 -0.000201512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381915 RMS 0.000103476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043907397 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.02701 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.945390 1.409044 -0.171404 2 6 0 0.741765 0.709695 -0.117303 3 6 0 0.741656 -0.709684 -0.118056 4 6 0 1.945174 -1.409160 -0.172897 5 6 0 3.152855 -0.697991 -0.223909 6 6 0 3.152962 0.697745 -0.223169 7 1 0 1.950912 2.497448 -0.170684 8 1 0 1.950529 -2.497565 -0.173331 9 1 0 4.095564 -1.242641 -0.263089 10 1 0 4.095754 1.242292 -0.261772 11 6 0 -0.603145 -1.348333 -0.042039 12 1 0 -0.820227 -1.951272 -0.948302 13 6 0 -0.602938 1.348470 -0.040610 14 1 0 -0.819928 1.952402 -0.946232 15 1 0 -0.662007 2.079495 0.792257 16 1 0 -0.662326 -2.080232 0.790052 17 16 0 -1.746727 0.000048 0.161912 18 8 0 -2.250808 -0.000632 1.517458 19 8 0 -2.690626 0.000702 -0.934376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393100 0.000000 3 C 2.437382 1.419379 0.000000 4 C 2.818204 2.437382 1.393100 0.000000 5 C 2.429059 2.793976 2.413549 1.402447 0.000000 6 C 1.402447 2.413549 2.793976 2.429059 1.395736 7 H 1.088419 2.158923 3.427939 3.906613 3.414430 8 H 3.906613 3.427939 2.158923 1.088419 2.164859 9 H 3.415127 3.883406 3.399085 2.158713 1.089440 10 H 2.158713 3.399085 3.883406 3.415127 2.157589 11 C 3.756980 2.459660 1.490685 2.552401 3.816223 12 H 4.420851 3.195484 2.161094 2.922769 4.228573 13 C 2.552401 1.490685 2.459660 3.756980 4.281072 14 H 2.922769 2.161094 3.195485 4.420852 4.830045 15 H 2.859486 2.161996 3.252454 4.460900 4.827027 16 H 4.460900 3.252454 2.161996 2.859486 4.182620 17 S 3.965866 2.602719 2.602719 3.965866 4.964072 18 O 4.737881 3.483174 3.483174 4.737881 5.719986 19 O 4.904916 3.598832 3.598832 4.904916 5.927833 6 7 8 9 10 6 C 0.000000 7 H 2.164859 0.000000 8 H 3.414430 4.995014 0.000000 9 H 2.157589 4.312348 2.486778 0.000000 10 H 1.089440 2.486778 4.312348 2.484934 0.000000 11 C 4.281072 4.618419 2.803430 4.705093 5.370221 12 H 4.830045 5.298585 2.928498 5.013648 5.902291 13 C 3.816223 2.803430 4.618419 5.370221 4.705093 14 H 4.228573 2.928498 5.298586 5.902291 5.013648 15 H 4.182620 2.815898 5.357908 5.897866 4.944510 16 H 4.827027 5.357909 2.815898 4.944510 5.897866 17 S 4.964072 4.474389 4.474389 5.988093 5.988093 18 O 5.719986 5.171526 5.171526 6.707412 6.707412 19 O 5.927833 5.325490 5.325490 6.931732 6.931732 11 12 13 14 15 11 C 0.000000 12 H 1.109942 0.000000 13 C 2.696803 3.429200 0.000000 14 H 3.429200 3.903674 1.109942 0.000000 15 H 3.528388 4.393365 1.109754 1.750268 0.000000 16 H 1.109754 1.750268 3.528388 4.393366 4.159728 17 S 1.779749 2.428708 1.779749 2.428708 2.428591 18 O 2.638774 3.454205 2.638774 3.454205 2.716088 19 O 2.640784 2.703477 2.640784 2.703477 3.379045 16 17 18 19 16 H 0.000000 17 S 2.428591 0.000000 18 O 2.716088 1.446239 0.000000 19 O 3.379045 1.446649 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262916 0.6768956 0.6010240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0123283744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101462714513 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009853 -0.000018883 -0.000029368 2 6 0.000025027 0.000011722 0.000107727 3 6 0.000025025 -0.000011838 0.000107714 4 6 0.000009858 0.000018912 -0.000029351 5 6 -0.000012446 -0.000008397 -0.000174944 6 6 -0.000012445 0.000008586 -0.000174921 7 1 0.000000736 -0.000001698 -0.000002562 8 1 0.000000738 0.000001700 -0.000002563 9 1 -0.000011592 0.000003254 -0.000024166 10 1 -0.000011594 -0.000003227 -0.000024166 11 6 0.000013656 -0.000012550 0.000225465 12 1 0.000006669 0.000001923 0.000049731 13 6 0.000013660 0.000012311 0.000225481 14 1 0.000006670 -0.000001984 0.000049729 15 1 0.000004335 -0.000030048 0.000009379 16 1 0.000004342 0.000030038 0.000009417 17 16 -0.000061502 -0.000000024 0.000033349 18 8 -0.000330570 0.000000135 -0.000188806 19 8 0.000319581 0.000000068 -0.000167144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330570 RMS 0.000091748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049716994 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.27130 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.945800 1.409013 -0.173041 2 6 0 0.742504 0.709668 -0.111264 3 6 0 0.742395 -0.709664 -0.112017 4 6 0 1.945584 -1.409127 -0.174535 5 6 0 3.152890 -0.697993 -0.233679 6 6 0 3.152997 0.697757 -0.232938 7 1 0 1.951296 2.497420 -0.172406 8 1 0 1.950913 -2.497535 -0.175054 9 1 0 4.095308 -1.242639 -0.279368 10 1 0 4.095499 1.242307 -0.278051 11 6 0 -0.601851 -1.348609 -0.029502 12 1 0 -0.818743 -1.960221 -0.930005 13 6 0 -0.601644 1.348732 -0.028073 14 1 0 -0.818443 1.961331 -0.927927 15 1 0 -0.659542 2.072051 0.811636 16 1 0 -0.659860 -2.072809 0.809439 17 16 0 -1.747105 0.000048 0.162450 18 8 0 -2.265629 -0.000628 1.512584 19 8 0 -2.679283 0.000706 -0.943815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393134 0.000000 3 C 2.437355 1.419332 0.000000 4 C 2.818141 2.437355 1.393134 0.000000 5 C 2.429037 2.794004 2.413592 1.402426 0.000000 6 C 1.402426 2.413592 2.794004 2.429037 1.395750 7 H 1.088421 2.158928 3.427896 3.906552 3.414417 8 H 3.906552 3.427896 2.158928 1.088421 2.164841 9 H 3.415107 3.883434 3.399132 2.158709 1.089440 10 H 2.158709 3.399132 3.883434 3.415107 2.157601 11 C 3.757074 2.459772 1.490656 2.552277 3.816159 12 H 4.423509 3.199397 2.161053 2.918209 4.225158 13 C 2.552277 1.490656 2.459772 3.757074 4.281107 14 H 2.918209 2.161053 3.199396 4.423509 4.829645 15 H 2.863043 2.161842 3.249076 4.458454 4.827055 16 H 4.458454 3.249076 2.161842 2.863043 4.185125 17 S 3.966773 2.603197 2.603197 3.966773 4.965293 18 O 4.750216 3.491456 3.491456 4.750216 5.735512 19 O 4.895796 3.592268 3.592268 4.895796 5.916647 6 7 8 9 10 6 C 0.000000 7 H 2.164841 0.000000 8 H 3.414417 4.994955 0.000000 9 H 2.157601 4.312340 2.486780 0.000000 10 H 1.089440 2.486780 4.312340 2.484947 0.000000 11 C 4.281107 4.618540 2.803180 4.704993 5.370262 12 H 4.829645 5.302607 2.920557 5.008608 5.901780 13 C 3.816159 2.803180 4.618540 5.370262 4.704993 14 H 4.225158 2.920557 5.302606 5.901780 5.008608 15 H 4.185125 2.822366 5.354357 5.897971 4.948364 16 H 4.827055 5.354357 2.822366 4.948364 5.897971 17 S 4.965293 4.475172 4.475172 5.989430 5.989430 18 O 5.735512 5.182845 5.182846 6.724225 6.724225 19 O 5.916648 5.317040 5.317040 6.919717 6.919717 11 12 13 14 15 11 C 0.000000 12 H 1.109963 0.000000 13 C 2.697341 3.436537 0.000000 14 H 3.436537 3.921553 1.109963 0.000000 15 H 3.523032 4.395211 1.109799 1.750311 0.000000 16 H 1.109799 1.750311 3.523032 4.395211 4.144860 17 S 1.779699 2.428574 1.779699 2.428574 2.428463 18 O 2.638795 3.449598 2.638795 3.449598 2.714192 19 O 2.640519 2.703153 2.640519 2.703153 3.383997 16 17 18 19 16 H 0.000000 17 S 2.428463 0.000000 18 O 2.714192 1.446281 0.000000 19 O 3.383997 1.446644 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265668 0.6766326 0.6007687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9970426233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101506909251 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007422 -0.000018712 -0.000025510 2 6 0.000022790 0.000011906 0.000093301 3 6 0.000022789 -0.000012010 0.000093288 4 6 0.000007422 0.000018738 -0.000025484 5 6 -0.000014903 -0.000008335 -0.000151509 6 6 -0.000014902 0.000008496 -0.000151514 7 1 0.000000548 -0.000001685 -0.000002231 8 1 0.000000546 0.000001687 -0.000002227 9 1 -0.000011782 0.000003245 -0.000020816 10 1 -0.000011781 -0.000003220 -0.000020821 11 6 0.000010373 -0.000011264 0.000196177 12 1 0.000006362 0.000004127 0.000046260 13 6 0.000010372 0.000011054 0.000196187 14 1 0.000006360 -0.000004170 0.000046257 15 1 0.000003791 -0.000028691 0.000005180 16 1 0.000003795 0.000028683 0.000005205 17 16 -0.000056316 0.000000001 0.000029302 18 8 -0.000280357 0.000000104 -0.000177231 19 8 0.000287472 0.000000046 -0.000133814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287472 RMS 0.000080205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057086249 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.51560 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.946133 1.408987 -0.174678 2 6 0 0.743220 0.709645 -0.105232 3 6 0 0.743111 -0.709647 -0.105984 4 6 0 1.945917 -1.409099 -0.176171 5 6 0 3.152795 -0.697994 -0.243434 6 6 0 3.152902 0.697768 -0.242695 7 1 0 1.951605 2.497395 -0.174127 8 1 0 1.951222 -2.497508 -0.176774 9 1 0 4.094877 -1.242637 -0.295622 10 1 0 4.095067 1.242321 -0.294305 11 6 0 -0.600569 -1.348848 -0.016949 12 1 0 -0.817282 -1.969093 -0.911592 13 6 0 -0.600362 1.348958 -0.015519 14 1 0 -0.816980 1.970184 -0.909503 15 1 0 -0.657099 2.064480 0.830975 16 1 0 -0.657415 -2.065260 0.828785 17 16 0 -1.747425 0.000048 0.162984 18 8 0 -2.280334 -0.000624 1.507549 19 8 0 -2.667768 0.000710 -0.953135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393163 0.000000 3 C 2.437332 1.419291 0.000000 4 C 2.818086 2.437332 1.393163 0.000000 5 C 2.429017 2.794029 2.413629 1.402408 0.000000 6 C 1.402408 2.413629 2.794029 2.429017 1.395762 7 H 1.088422 2.158933 3.427859 3.906499 3.414406 8 H 3.906499 3.427859 2.158933 1.088422 2.164826 9 H 3.415089 3.883459 3.399173 2.158705 1.089439 10 H 2.158705 3.399173 3.883459 3.415089 2.157612 11 C 3.757156 2.459869 1.490631 2.552170 3.816103 12 H 4.426164 3.203282 2.161027 2.913710 4.221805 13 C 2.552170 1.490631 2.459869 3.757156 4.281137 14 H 2.913710 2.161027 3.203283 4.426164 4.829279 15 H 2.866675 2.161702 3.245652 4.455983 4.827101 16 H 4.455983 3.245652 2.161702 2.866675 4.187693 17 S 3.967556 2.603609 2.603609 3.967556 4.966346 18 O 4.762344 3.499632 3.499632 4.762344 5.750753 19 O 4.886443 3.585578 3.585578 4.886443 5.905151 6 7 8 9 10 6 C 0.000000 7 H 2.164826 0.000000 8 H 3.414406 4.994904 0.000000 9 H 2.157612 4.312332 2.486782 0.000000 10 H 1.089439 2.486782 4.312332 2.484958 0.000000 11 C 4.281137 4.618645 2.802963 4.704907 5.370296 12 H 4.829278 5.306610 2.912696 5.003645 5.901305 13 C 3.816103 2.802963 4.618645 5.370296 4.704907 14 H 4.221805 2.912695 5.306610 5.901305 5.003645 15 H 4.187693 2.828954 5.350760 5.898094 4.952300 16 H 4.827101 5.350761 2.828954 4.952300 5.898094 17 S 4.966346 4.475848 4.475848 5.990582 5.990582 18 O 5.750753 5.193982 5.193982 6.740722 6.740723 19 O 5.905151 5.308380 5.308380 6.907358 6.907358 11 12 13 14 15 11 C 0.000000 12 H 1.109979 0.000000 13 C 2.697806 3.443757 0.000000 14 H 3.443757 3.939278 1.109979 0.000000 15 H 3.517525 4.396807 1.109839 1.750348 0.000000 16 H 1.109839 1.750348 3.517525 4.396807 4.129740 17 S 1.779656 2.428455 1.779656 2.428455 2.428355 18 O 2.638828 3.444943 2.638828 3.444943 2.712435 19 O 2.640278 2.702989 2.640278 2.702989 3.388951 16 17 18 19 16 H 0.000000 17 S 2.428355 0.000000 18 O 2.712435 1.446322 0.000000 19 O 3.388951 1.446635 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268031 0.6764058 0.6005485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9838495703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101544909968 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005377 -0.000018565 -0.000021660 2 6 0.000020666 0.000012046 0.000079038 3 6 0.000020664 -0.000012131 0.000079022 4 6 0.000005383 0.000018587 -0.000021651 5 6 -0.000016767 -0.000008298 -0.000128357 6 6 -0.000016765 0.000008438 -0.000128337 7 1 0.000000386 -0.000001673 -0.000001891 8 1 0.000000388 0.000001675 -0.000001891 9 1 -0.000011903 0.000003234 -0.000017512 10 1 -0.000011906 -0.000003214 -0.000017515 11 6 0.000007154 -0.000010124 0.000167022 12 1 0.000006066 0.000006268 0.000042750 13 6 0.000007156 0.000009946 0.000167033 14 1 0.000006067 -0.000006322 0.000042742 15 1 0.000003253 -0.000027274 0.000001020 16 1 0.000003258 0.000027274 0.000001056 17 16 -0.000051909 -0.000000022 0.000025417 18 8 -0.000231137 0.000000117 -0.000164858 19 8 0.000254570 0.000000038 -0.000101430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254570 RMS 0.000068870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 40 Maximum DWI gradient std dev = 0.066800233 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.75990 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001429 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 1.846669 1.414207 -0.077096 2 6 0 0.697501 0.733131 -0.666950 3 6 0 0.697284 -0.732313 -0.667628 4 6 0 1.846031 -1.414308 -0.078061 5 6 0 2.895717 -0.725633 0.426428 6 6 0 2.896068 0.724713 0.426871 7 1 0 1.828976 2.504089 -0.077202 8 1 0 1.827780 -2.504183 -0.078775 9 1 0 3.763156 -1.232209 0.848429 10 1 0 3.763797 1.230610 0.849090 11 6 0 -0.429546 -1.421128 -1.024419 12 1 0 -1.142319 -1.087993 -1.773247 13 6 0 -0.429139 1.422686 -1.022829 14 1 0 -1.142322 1.090637 -1.771729 15 1 0 -0.543430 2.476600 -0.797094 16 1 0 -0.544270 -2.475216 -0.799734 17 16 0 -1.775432 -0.000057 0.359269 18 8 0 -1.376865 -0.001223 1.724123 19 8 0 -3.084257 0.000174 -0.202008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460267 0.000000 3 C 2.505466 1.465444 0.000000 4 C 2.828516 2.505475 1.460249 0.000000 5 C 2.435766 2.855805 2.455629 1.353006 0.000000 6 C 1.353005 2.455649 2.855785 2.435765 1.450347 7 H 1.090026 2.182735 3.479027 3.918435 3.438413 8 H 3.918436 3.479035 2.182727 1.090028 2.135172 9 H 3.396033 3.944259 3.456573 2.137034 1.089566 10 H 2.137032 3.456593 3.944237 3.396031 2.181535 11 C 3.757352 2.457407 1.368032 2.464526 3.694055 12 H 4.251116 2.815195 2.175555 3.451141 4.612550 13 C 2.464505 1.368011 2.457441 3.757329 4.215482 14 H 3.451165 2.175613 2.815374 4.251295 4.943328 15 H 2.712867 2.143952 3.442855 4.622305 4.855825 16 H 4.622381 3.442836 2.143973 2.712909 4.049448 17 S 3.912821 2.775984 2.775795 3.912333 4.727643 18 O 3.954617 3.249538 3.249163 3.953699 4.523687 19 O 5.131191 3.880089 3.879870 5.130678 6.056552 6 7 8 9 10 6 C 0.000000 7 H 2.135170 0.000000 8 H 3.438414 5.008273 0.000000 9 H 2.181536 4.307873 2.494656 0.000000 10 H 1.089566 2.494653 4.307874 2.462820 0.000000 11 C 4.215517 4.626605 2.676335 4.595867 5.303383 12 H 4.943177 4.960668 3.701124 5.563962 6.026819 13 C 3.694022 2.676328 4.626578 5.303340 4.595834 14 H 4.612627 3.701065 4.960880 6.026986 5.564017 15 H 4.049364 2.479378 5.562987 5.916899 4.776465 16 H 4.855928 5.563078 2.479363 4.776550 5.917027 17 S 4.727872 4.410558 4.409724 5.695036 5.695395 18 O 4.524135 4.449582 4.448033 5.357423 5.358124 19 O 6.056793 5.515890 5.514988 7.036282 7.036663 11 12 13 14 15 11 C 0.000000 12 H 1.086172 0.000000 13 C 2.843814 2.715743 0.000000 14 H 2.715785 2.178631 1.086157 0.000000 15 H 3.906012 3.744044 1.083861 1.797075 0.000000 16 H 1.083857 1.797159 3.905978 3.744029 4.951817 17 S 2.396965 2.476299 2.397269 2.476206 2.998139 18 O 3.235433 3.669833 3.235961 3.669897 3.631907 19 O 3.121530 2.724706 3.122009 2.724747 3.597585 16 17 18 19 16 H 0.000000 17 S 2.997575 0.000000 18 O 3.630938 1.421859 0.000000 19 O 3.596716 1.424098 2.573941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899289 0.6992857 0.6532037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4204636937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= -0.014233 0.000026 -0.026965 Rot= 0.999997 0.000019 0.002401 0.000000 Ang= 0.28 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) = 0.376867792028E-02 A.U. after 20 cycles NFock= 19 Conv=0.62D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.72D-08 Max=8.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.67D-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 -0.000015472 0.000137250 0.000078856 2 6 0.000174880 0.000132983 -0.000151448 3 6 0.000151391 -0.000132071 -0.000154031 4 6 -0.000010582 -0.000140581 0.000078199 5 6 0.000065262 0.000022431 0.000120341 6 6 0.000064927 -0.000021692 0.000117649 7 1 0.000012841 0.000011617 0.000029307 8 1 0.000014410 -0.000011337 0.000026110 9 1 0.000001051 0.000008470 0.000013084 10 1 0.000001236 -0.000008404 0.000013169 11 6 0.001476181 -0.001531671 -0.002354707 12 1 0.000086393 -0.000111819 0.000234114 13 6 0.001466645 0.001543768 -0.002358128 14 1 0.000088480 0.000102869 0.000231115 15 1 0.000260710 0.000148111 -0.000376638 16 1 0.000258881 -0.000148390 -0.000381393 17 16 -0.003904999 -0.000007132 0.004251662 18 8 0.000243390 0.000002087 0.000985458 19 8 -0.000435627 0.000003512 -0.000402720 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251662 RMS 0.000988644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004235 at pt 26 Maximum DWI gradient std dev = 0.055503225 at pt 20 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847660 1.414751 -0.076045 2 6 0 0.696212 0.735291 -0.668555 3 6 0 0.695971 -0.734461 -0.669237 4 6 0 1.847030 -1.414850 -0.077042 5 6 0 2.895545 -0.726417 0.426874 6 6 0 2.895898 0.725499 0.427323 7 1 0 1.829779 2.504730 -0.075646 8 1 0 1.828628 -2.504820 -0.077335 9 1 0 3.763397 -1.231873 0.849400 10 1 0 3.764039 1.230271 0.850072 11 6 0 -0.418058 -1.429411 -1.037451 12 1 0 -1.147711 -1.087410 -1.765061 13 6 0 -0.417654 1.430965 -1.035867 14 1 0 -1.147633 1.089929 -1.763589 15 1 0 -0.526981 2.487376 -0.820229 16 1 0 -0.527774 -2.486006 -0.822910 17 16 0 -1.783929 -0.000072 0.368541 18 8 0 -1.375909 -0.001211 1.728613 19 8 0 -3.086284 0.000191 -0.203712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462384 0.000000 3 C 2.509457 1.469751 0.000000 4 C 2.829602 2.509457 1.462382 0.000000 5 C 2.436307 2.858954 2.457569 1.351760 0.000000 6 C 1.351758 2.457572 2.858951 2.436309 1.451916 7 H 1.090125 2.183444 3.482847 3.919618 3.439287 8 H 3.919618 3.482847 2.183445 1.090126 2.134304 9 H 3.395750 3.947346 3.458725 2.136408 1.089578 10 H 2.136407 3.458727 3.947342 3.395751 2.182202 11 C 3.761255 2.462441 1.363671 2.460329 3.690313 12 H 4.252744 2.815069 2.173607 3.453273 4.613329 13 C 2.460319 1.363664 2.462447 3.761224 4.215590 14 H 3.453274 2.173623 2.815117 4.252807 4.944141 15 H 2.709843 2.142197 3.449440 4.627701 4.857717 16 H 4.627786 3.449452 2.142214 2.709869 4.046878 17 S 3.922732 2.787011 2.786793 3.922245 4.735869 18 O 3.956405 3.253081 3.252695 3.955515 4.523910 19 O 5.134305 3.881202 3.880964 5.133807 6.058702 6 7 8 9 10 6 C 0.000000 7 H 2.134303 0.000000 8 H 3.439289 5.009551 0.000000 9 H 2.182203 4.307759 2.494507 0.000000 10 H 1.089578 2.494507 4.307761 2.462144 0.000000 11 C 4.215626 4.631987 2.669443 4.591709 5.303450 12 H 4.944083 4.962160 3.703520 5.565541 6.027922 13 C 3.690289 2.669447 4.631951 5.303407 4.591688 14 H 4.613356 3.703485 4.962238 6.027993 5.565559 15 H 4.046813 2.471643 5.569812 5.918430 4.773161 16 H 4.857816 5.569910 2.471612 4.773219 5.918550 17 S 4.736105 4.419300 4.418500 5.702753 5.703119 18 O 4.524356 4.451014 4.449557 5.357239 5.357933 19 O 6.058942 5.518767 5.517917 7.038832 7.039211 11 12 13 14 15 11 C 0.000000 12 H 1.085714 0.000000 13 C 2.860377 2.721566 0.000000 14 H 2.721512 2.177339 1.085705 0.000000 15 H 3.924317 3.749281 1.083723 1.796663 0.000000 16 H 1.083724 1.796675 3.924301 3.749188 4.973382 17 S 2.425990 2.477768 2.426301 2.477691 3.029932 18 O 3.257045 3.665742 3.257565 3.665812 3.662013 19 O 3.139795 2.716386 3.140252 2.716452 3.621632 16 17 18 19 16 H 0.000000 17 S 3.029414 0.000000 18 O 3.661121 1.419957 0.000000 19 O 3.620849 1.422534 2.580556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745227 0.6972521 0.6517214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1119568576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000256 -0.000002 -0.000266 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.318172649730E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.06D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.93D-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 0.000140888 0.000160024 0.000198171 2 6 -0.000051421 0.000358362 -0.000338204 3 6 -0.000051923 -0.000357498 -0.000339270 4 6 0.000141705 -0.000159744 0.000194390 5 6 0.000024815 -0.000083875 0.000162389 6 6 0.000024720 0.000083727 0.000164259 7 1 0.000020612 0.000013834 0.000036402 8 1 0.000020782 -0.000013856 0.000035836 9 1 0.000002422 0.000010679 0.000024684 10 1 0.000002402 -0.000010764 0.000024911 11 6 0.002754780 -0.002281927 -0.003676471 12 1 0.000011334 -0.000082203 0.000244923 13 6 0.002754502 0.002282898 -0.003674465 14 1 0.000011261 0.000081540 0.000244535 15 1 0.000407677 0.000217273 -0.000587309 16 1 0.000407963 -0.000216572 -0.000587193 17 16 -0.006244983 -0.000004806 0.006827281 18 8 0.000334708 0.000000560 0.001653359 19 8 -0.000712244 0.000002348 -0.000608229 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827281 RMS 0.001589055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003100 at pt 14 Maximum DWI gradient std dev = 0.030219287 at pt 12 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.48845 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848579 1.415198 -0.075152 2 6 0 0.695250 0.737110 -0.670058 3 6 0 0.695008 -0.736277 -0.670744 4 6 0 1.847951 -1.415297 -0.076160 5 6 0 2.895445 -0.727045 0.427405 6 6 0 2.895797 0.726125 0.427860 7 1 0 1.830572 2.505253 -0.074170 8 1 0 1.829427 -2.505345 -0.075878 9 1 0 3.763534 -1.231559 0.850580 10 1 0 3.764174 1.229954 0.851261 11 6 0 -0.406904 -1.437311 -1.050664 12 1 0 -1.151765 -1.087700 -1.758394 13 6 0 -0.406502 1.438871 -1.049073 14 1 0 -1.151683 1.090204 -1.756923 15 1 0 -0.509564 2.498014 -0.844779 16 1 0 -0.510352 -2.496626 -0.847456 17 16 0 -1.792503 -0.000077 0.377951 18 8 0 -1.375071 -0.001211 1.733303 19 8 0 -3.088304 0.000196 -0.205348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464201 0.000000 3 C 2.512827 1.473387 0.000000 4 C 2.830495 2.512825 1.464198 0.000000 5 C 2.436739 2.861648 2.459256 1.350745 0.000000 6 C 1.350744 2.459259 2.861647 2.436741 1.453170 7 H 1.090205 2.184117 3.486105 3.920589 3.439954 8 H 3.920589 3.486104 2.184118 1.090205 2.133551 9 H 3.395491 3.949983 3.460576 2.135899 1.089583 10 H 2.135898 3.460578 3.949980 3.395493 2.182702 11 C 3.765055 2.467329 1.360147 2.456525 3.687096 12 H 4.254394 2.815293 2.171877 3.454784 4.613859 13 C 2.456517 1.360140 2.467332 3.765023 4.215926 14 H 3.454786 2.171891 2.815330 4.254445 4.944990 15 H 2.706595 2.140768 3.455709 4.632781 4.859377 16 H 4.632858 3.455719 2.140782 2.706615 4.044273 17 S 3.932657 2.798336 2.798118 3.932171 4.744237 18 O 3.958364 3.256915 3.256530 3.957482 4.524325 19 O 5.137314 3.882561 3.882323 5.136820 6.060899 6 7 8 9 10 6 C 0.000000 7 H 2.133550 0.000000 8 H 3.439956 5.010598 0.000000 9 H 2.182702 4.307583 2.494318 0.000000 10 H 1.089582 2.494320 4.307585 2.461513 0.000000 11 C 4.215961 4.637204 2.663096 4.587986 5.303727 12 H 4.944940 4.963896 3.705143 5.566651 6.028953 13 C 3.687075 2.663101 4.637168 5.303686 4.587969 14 H 4.613884 3.705113 4.963960 6.029014 5.566669 15 H 4.044216 2.463763 5.576351 5.919741 4.769630 16 H 4.859466 5.576441 2.463732 4.769677 5.919849 17 S 4.744473 4.428066 4.427268 5.710471 5.710837 18 O 4.524767 4.452580 4.451138 5.357072 5.357762 19 O 6.061138 5.521581 5.520740 7.041298 7.041674 11 12 13 14 15 11 C 0.000000 12 H 1.085324 0.000000 13 C 2.876183 2.728024 0.000000 14 H 2.727972 2.177905 1.085317 0.000000 15 H 3.942045 3.755591 1.083578 1.796177 0.000000 16 H 1.083579 1.796188 3.942027 3.755501 4.994641 17 S 2.454887 2.481419 2.455193 2.481341 3.062918 18 O 3.278751 3.663642 3.279266 3.663710 3.693472 19 O 3.157672 2.710286 3.158120 2.710351 3.646624 16 17 18 19 16 H 0.000000 17 S 3.062399 0.000000 18 O 3.692581 1.418178 0.000000 19 O 3.645854 1.421034 2.587187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592991 0.6951426 0.6502496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7999561902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.238129037041E-02 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208061 0.000147197 0.000222969 2 6 -0.000080164 0.000412006 -0.000429990 3 6 -0.000080520 -0.000411207 -0.000430981 4 6 0.000208782 -0.000147225 0.000220067 5 6 0.000028421 -0.000103978 0.000215089 6 6 0.000028038 0.000103723 0.000216929 7 1 0.000022805 0.000012929 0.000043504 8 1 0.000022955 -0.000012956 0.000043030 9 1 0.000000846 0.000010471 0.000036303 10 1 0.000000764 -0.000010539 0.000036573 11 6 0.003402341 -0.002598992 -0.004501141 12 1 0.000007588 -0.000089884 0.000217788 13 6 0.003401502 0.002601537 -0.004498548 14 1 0.000007716 0.000089482 0.000217904 15 1 0.000514461 0.000253164 -0.000739352 16 1 0.000514573 -0.000252682 -0.000739212 17 16 -0.007665931 -0.000004542 0.008438121 18 8 0.000334078 -0.000000336 0.002128939 19 8 -0.000876315 0.000001831 -0.000697992 ------------------------------------------------------------------- Cartesian Forces: Max 0.008438121 RMS 0.001946524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002224 at pt 67 Maximum DWI gradient std dev = 0.016382041 at pt 24 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73270 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849442 1.415534 -0.074400 2 6 0 0.694620 0.738614 -0.671515 3 6 0 0.694377 -0.737778 -0.672204 4 6 0 1.848816 -1.415633 -0.075415 5 6 0 2.895424 -0.727533 0.428032 6 6 0 2.895775 0.726613 0.428492 7 1 0 1.831306 2.505650 -0.072685 8 1 0 1.830166 -2.505742 -0.074408 9 1 0 3.763568 -1.231291 0.851987 10 1 0 3.764205 1.229684 0.852678 11 6 0 -0.396062 -1.444703 -1.064083 12 1 0 -1.154413 -1.088713 -1.753458 13 6 0 -0.395663 1.446270 -1.062485 14 1 0 -1.154329 1.091208 -1.751982 15 1 0 -0.491370 2.508287 -0.870622 16 1 0 -0.492156 -2.506878 -0.873296 17 16 0 -1.801142 -0.000082 0.387507 18 8 0 -1.374426 -0.001213 1.738240 19 8 0 -3.090324 0.000199 -0.206865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465736 0.000000 3 C 2.515611 1.476392 0.000000 4 C 2.831167 2.515608 1.465734 0.000000 5 C 2.437058 2.863936 2.460738 1.349936 0.000000 6 C 1.349935 2.460740 2.863936 2.437060 1.454147 7 H 1.090269 2.184736 3.488819 3.921323 3.440427 8 H 3.921323 3.488817 2.184737 1.090269 2.132896 9 H 3.395254 3.952218 3.462174 2.135493 1.089580 10 H 2.135493 3.462176 3.952216 3.395257 2.183072 11 C 3.768649 2.471956 1.357339 2.453119 3.684375 12 H 4.256012 2.815785 2.170321 3.455734 4.614166 13 C 2.453111 1.357333 2.471958 3.768619 4.216434 14 H 3.455736 2.170333 2.815817 4.256056 4.945784 15 H 2.703235 2.139617 3.461546 4.637453 4.860803 16 H 4.637524 3.461556 2.139629 2.703254 4.041685 17 S 3.942600 2.809987 2.809768 3.942116 4.752742 18 O 3.960576 3.261168 3.260784 3.959700 4.525020 19 O 5.140234 3.884193 3.883955 5.139743 6.063156 6 7 8 9 10 6 C 0.000000 7 H 2.132896 0.000000 8 H 3.440429 5.011393 0.000000 9 H 2.183072 4.307364 2.494088 0.000000 10 H 1.089580 2.494090 4.307366 2.460975 0.000000 11 C 4.216467 4.642126 2.657321 4.584692 5.304163 12 H 4.945740 4.965780 3.706062 5.567335 6.029902 13 C 3.684357 2.657326 4.642092 5.304125 4.584677 14 H 4.614189 3.706036 4.965835 6.029956 5.567352 15 H 4.041635 2.455919 5.582470 5.920838 4.765974 16 H 4.860885 5.582553 2.455892 4.766016 5.920937 17 S 4.752978 4.436795 4.436000 5.718183 5.718548 18 O 4.525460 4.454271 4.452839 5.357007 5.357691 19 O 6.063393 5.524286 5.523450 7.043690 7.044063 11 12 13 14 15 11 C 0.000000 12 H 1.084925 0.000000 13 C 2.890974 2.734828 0.000000 14 H 2.734779 2.179922 1.084919 0.000000 15 H 3.958868 3.762636 1.083443 1.795667 0.000000 16 H 1.083444 1.795678 3.958849 3.762551 5.015165 17 S 2.483605 2.487389 2.483905 2.487307 3.096821 18 O 3.300587 3.663744 3.301098 3.663807 3.726061 19 O 3.175155 2.706552 3.175595 2.706615 3.672279 16 17 18 19 16 H 0.000000 17 S 3.096303 0.000000 18 O 3.725169 1.416534 0.000000 19 O 3.671517 1.419601 2.593789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442880 0.6929469 0.6487945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4852197541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000342 0.000000 -0.000386 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.146337006476E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-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 0.000241206 0.000113850 0.000212832 2 6 -0.000048112 0.000397248 -0.000487571 3 6 -0.000048401 -0.000396422 -0.000488349 4 6 0.000241809 -0.000113982 0.000210529 5 6 0.000040647 -0.000096673 0.000262682 6 6 0.000040168 0.000096323 0.000264445 7 1 0.000022543 0.000010034 0.000046514 8 1 0.000022660 -0.000010071 0.000046126 9 1 -0.000001665 0.000009227 0.000046464 10 1 -0.000001768 -0.000009295 0.000046750 11 6 0.003696938 -0.002618869 -0.004949893 12 1 0.000020928 -0.000096718 0.000166344 13 6 0.003696041 0.002622203 -0.004947016 14 1 0.000021019 0.000096464 0.000166533 15 1 0.000577050 0.000255393 -0.000832138 16 1 0.000577127 -0.000254813 -0.000832043 17 16 -0.008396896 -0.000004320 0.009318397 18 8 0.000255147 -0.000000978 0.002441825 19 8 -0.000956443 0.000001399 -0.000692431 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318397 RMS 0.002128561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011094751 at pt 24 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.97695 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.850272 1.415761 -0.073766 2 6 0 0.694293 0.739851 -0.672990 3 6 0 0.694049 -0.739013 -0.673681 4 6 0 1.849648 -1.415861 -0.074787 5 6 0 2.895466 -0.727915 0.428761 6 6 0 2.895816 0.726994 0.429226 7 1 0 1.831986 2.505926 -0.071216 8 1 0 1.830849 -2.506019 -0.072950 9 1 0 3.763504 -1.231071 0.853623 10 1 0 3.764138 1.229461 0.854324 11 6 0 -0.385470 -1.451509 -1.077710 12 1 0 -1.155799 -1.090163 -1.750193 13 6 0 -0.385073 1.453086 -1.076104 14 1 0 -1.155713 1.092654 -1.748712 15 1 0 -0.472667 2.517977 -0.897469 16 1 0 -0.473452 -2.516547 -0.900144 17 16 0 -1.809819 -0.000086 0.397193 18 8 0 -1.374034 -0.001215 1.743428 19 8 0 -3.092339 0.000202 -0.208223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467042 0.000000 3 C 2.517896 1.478864 0.000000 4 C 2.831623 2.517893 1.467040 0.000000 5 C 2.437276 2.865895 2.462060 1.349284 0.000000 6 C 1.349283 2.462062 2.865896 2.437278 1.454909 7 H 1.090321 2.185291 3.491059 3.921829 3.440741 8 H 3.921829 3.491057 2.185292 1.090322 2.132318 9 H 3.395030 3.954129 3.463572 2.135167 1.089571 10 H 2.135167 3.463575 3.954128 3.395033 2.183349 11 C 3.771961 2.476237 1.355084 2.450077 3.682063 12 H 4.257526 2.816409 2.168899 3.456266 4.614306 13 C 2.450070 1.355079 2.476237 3.771933 4.217028 14 H 3.456268 2.168910 2.816437 4.257566 4.946505 15 H 2.699892 2.138673 3.466885 4.641663 4.861998 16 H 4.641728 3.466894 2.138684 2.699910 4.039158 17 S 3.952556 2.821946 2.821727 3.952073 4.761349 18 O 3.963101 3.265921 3.265537 3.962229 4.526045 19 O 5.143083 3.886088 3.885850 5.142594 6.065453 6 7 8 9 10 6 C 0.000000 7 H 2.132318 0.000000 8 H 3.440743 5.011946 0.000000 9 H 2.183349 4.307115 2.493830 0.000000 10 H 1.089570 2.493832 4.307117 2.460533 0.000000 11 C 4.217058 4.646659 2.652094 4.581772 5.304678 12 H 4.946465 4.967664 3.706462 5.567698 6.030750 13 C 3.682047 2.652098 4.646627 5.304644 4.581759 14 H 4.614327 3.706438 4.967713 6.030800 5.567714 15 H 4.039112 2.448319 5.588073 5.921726 4.762307 16 H 4.862072 5.588148 2.448297 4.762346 5.921815 17 S 4.761584 4.445475 4.444682 5.725870 5.726234 18 O 4.526482 4.456148 4.454722 5.357108 5.357787 19 O 6.065689 5.526880 5.526049 7.046002 7.046372 11 12 13 14 15 11 C 0.000000 12 H 1.084532 0.000000 13 C 2.904596 2.741629 0.000000 14 H 2.741584 2.182817 1.084527 0.000000 15 H 3.974533 3.769944 1.083317 1.795191 0.000000 16 H 1.083317 1.795202 3.974514 3.769864 5.034524 17 S 2.512119 2.495451 2.512413 2.495365 3.131257 18 O 3.322565 3.665900 3.323071 3.665960 3.759406 19 O 3.192274 2.704950 3.192708 2.705010 3.698234 16 17 18 19 16 H 0.000000 17 S 3.130740 0.000000 18 O 3.758512 1.415012 0.000000 19 O 3.697479 1.418233 2.600292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295248 0.6906672 0.6473622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1695008369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.494506880784E-03 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255023 0.000074619 0.000186785 2 6 0.000017352 0.000350340 -0.000533227 3 6 0.000017090 -0.000349482 -0.000533800 4 6 0.000255478 -0.000074768 0.000184916 5 6 0.000053842 -0.000079048 0.000304800 6 6 0.000053360 0.000078622 0.000306442 7 1 0.000021080 0.000006547 0.000046487 8 1 0.000021166 -0.000006581 0.000046164 9 1 -0.000004433 0.000007535 0.000054888 10 1 -0.000004541 -0.000007609 0.000055168 11 6 0.003762300 -0.002449213 -0.005137145 12 1 0.000042355 -0.000097612 0.000107246 13 6 0.003761413 0.002453044 -0.005134349 14 1 0.000042417 0.000097463 0.000107443 15 1 0.000601806 0.000234923 -0.000875620 16 1 0.000601880 -0.000234284 -0.000875567 17 16 -0.008637119 -0.000004060 0.009675624 18 8 0.000119272 -0.000001446 0.002632194 19 8 -0.000979742 0.000001008 -0.000618449 ------------------------------------------------------------------- Cartesian Forces: Max 0.009675624 RMS 0.002189404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008585401 at pt 71 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.22122 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851087 1.415893 -0.073234 2 6 0 0.694264 0.740864 -0.674548 3 6 0 0.694019 -0.740023 -0.675240 4 6 0 1.850463 -1.415993 -0.074259 5 6 0 2.895559 -0.728212 0.429601 6 6 0 2.895907 0.727290 0.430071 7 1 0 1.832616 2.506095 -0.069778 8 1 0 1.831481 -2.506189 -0.071522 9 1 0 3.763344 -1.230898 0.855497 10 1 0 3.763975 1.229286 0.856206 11 6 0 -0.375083 -1.457669 -1.091554 12 1 0 -1.156026 -1.091781 -1.748547 13 6 0 -0.374688 1.459256 -1.089941 14 1 0 -1.155939 1.094270 -1.747062 15 1 0 -0.453733 2.526905 -0.925048 16 1 0 -0.454516 -2.525452 -0.927723 17 16 0 -1.818513 -0.000090 0.406998 18 8 0 -1.373961 -0.001218 1.748878 19 8 0 -3.094352 0.000203 -0.209375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468155 0.000000 3 C 2.519760 1.480888 0.000000 4 C 2.831886 2.519757 1.468154 0.000000 5 C 2.437406 2.867582 2.463248 1.348756 0.000000 6 C 1.348755 2.463250 2.867583 2.437409 1.455502 7 H 1.090364 2.185779 3.492888 3.922131 3.440925 8 H 3.922131 3.492886 2.185780 1.090364 2.131804 9 H 3.394815 3.955773 3.464805 2.134905 1.089556 10 H 2.134905 3.464807 3.955772 3.394818 2.183560 11 C 3.774939 2.480110 1.353260 2.447383 3.680097 12 H 4.258853 2.817027 2.167577 3.456492 4.614310 13 C 2.447376 1.353255 2.480110 3.774913 4.217646 14 H 3.456493 2.167587 2.817052 4.258890 4.947114 15 H 2.696689 2.137894 3.471680 4.645386 4.862985 16 H 4.645444 3.471688 2.137905 2.696707 4.036756 17 S 3.962524 2.834221 2.834001 3.962042 4.770026 18 O 3.966009 3.271274 3.270890 3.965139 4.527450 19 O 5.145879 3.888261 3.888023 5.145392 6.067776 6 7 8 9 10 6 C 0.000000 7 H 2.131803 0.000000 8 H 3.440927 5.012284 0.000000 9 H 2.183560 4.306851 2.493557 0.000000 10 H 1.089556 2.493558 4.306853 2.460184 0.000000 11 C 4.217673 4.650740 2.647411 4.579193 5.305213 12 H 4.947076 4.969403 3.706503 5.567819 6.031459 13 C 3.680082 2.647413 4.650711 5.305184 4.579182 14 H 4.614330 3.706480 4.969448 6.031506 5.567835 15 H 4.036713 2.441170 5.593098 5.922430 4.758754 16 H 4.863052 5.593166 2.441154 4.758791 5.922510 17 S 4.770259 4.454102 4.453310 5.733513 5.733875 18 O 4.527886 4.458281 4.456859 5.357439 5.358114 19 O 6.068010 5.529376 5.528547 7.048231 7.048599 11 12 13 14 15 11 C 0.000000 12 H 1.084152 0.000000 13 C 2.916925 2.748098 0.000000 14 H 2.748057 2.186052 1.084148 0.000000 15 H 3.988827 3.777070 1.083196 1.794783 0.000000 16 H 1.083195 1.794793 3.988808 3.776996 5.052359 17 S 2.540411 2.505405 2.540699 2.505315 3.165861 18 O 3.344706 3.669987 3.345209 3.670044 3.793166 19 O 3.209058 2.705289 3.209486 2.705348 3.724148 16 17 18 19 16 H 0.000000 17 S 3.165347 0.000000 18 O 3.792272 1.413602 0.000000 19 O 3.723398 1.416926 2.606627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150256 0.6883033 0.6459565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8539070375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.479865797672E-03 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259015 0.000038514 0.000155264 2 6 0.000099675 0.000293775 -0.000579372 3 6 0.000099423 -0.000292846 -0.000579780 4 6 0.000259332 -0.000038647 0.000153738 5 6 0.000063504 -0.000060068 0.000341510 6 6 0.000063055 0.000059579 0.000343010 7 1 0.000019144 0.000003290 0.000044405 8 1 0.000019205 -0.000003324 0.000044129 9 1 -0.000007190 0.000005788 0.000061736 10 1 -0.000007293 -0.000005867 0.000062010 11 6 0.003681876 -0.002166682 -0.005140908 12 1 0.000065095 -0.000090623 0.000048551 13 6 0.003681024 0.002170778 -0.005138418 14 1 0.000065141 0.000090571 0.000048738 15 1 0.000596183 0.000200744 -0.000879591 16 1 0.000596263 -0.000200089 -0.000879550 17 16 -0.008532224 -0.000003764 0.009661507 18 8 -0.000055061 -0.000001783 0.002731182 19 8 -0.000966169 0.000000654 -0.000498160 ------------------------------------------------------------------- Cartesian Forces: Max 0.009661507 RMS 0.002167591 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= -0.0001841287 Current lowest Hessian eigenvalue = 0.0000548151 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007306615 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.46548 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851902 1.415943 -0.072790 2 6 0 0.694546 0.741689 -0.676259 3 6 0 0.694300 -0.740846 -0.676952 4 6 0 1.851279 -1.416044 -0.073819 5 6 0 2.895686 -0.728444 0.430566 6 6 0 2.896033 0.727520 0.431040 7 1 0 1.833207 2.506173 -0.068385 8 1 0 1.832073 -2.506268 -0.070138 9 1 0 3.763085 -1.230768 0.857627 10 1 0 3.763712 1.229152 0.858346 11 6 0 -0.364869 -1.463128 -1.105622 12 1 0 -1.155174 -1.093318 -1.748477 13 6 0 -0.364477 1.464727 -1.104003 14 1 0 -1.155086 1.095807 -1.746987 15 1 0 -0.434842 2.534927 -0.953089 16 1 0 -0.435623 -2.533451 -0.955764 17 16 0 -1.827199 -0.000094 0.416911 18 8 0 -1.374274 -0.001222 1.754605 19 8 0 -3.096364 0.000204 -0.210278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469104 0.000000 3 C 2.521268 1.482536 0.000000 4 C 2.831987 2.521265 1.469103 0.000000 5 C 2.437467 2.869037 2.464315 1.348326 0.000000 6 C 1.348325 2.464317 2.869037 2.437470 1.455964 7 H 1.090399 2.186198 3.494366 3.922262 3.441011 8 H 3.922262 3.494364 2.186199 1.090399 2.131346 9 H 3.394610 3.957187 3.465891 2.134695 1.089538 10 H 2.134695 3.465893 3.957187 3.394613 2.183723 11 C 3.777548 2.483532 1.351772 2.445025 3.678431 12 H 4.259909 2.817511 2.166323 3.456500 4.614199 13 C 2.445018 1.351768 2.483532 3.777525 4.218241 14 H 3.456501 2.166332 2.817534 4.259944 4.947563 15 H 2.693743 2.137253 3.475903 4.648617 4.863795 16 H 4.648669 3.475909 2.137263 2.693761 4.034548 17 S 3.972500 2.846833 2.846613 3.972019 4.778737 18 O 3.969376 3.277352 3.276967 3.968507 4.529293 19 O 5.148646 3.890750 3.890511 5.148161 6.070113 6 7 8 9 10 6 C 0.000000 7 H 2.131345 0.000000 8 H 3.441014 5.012441 0.000000 9 H 2.183723 4.306583 2.493282 0.000000 10 H 1.089537 2.493284 4.306585 2.459920 0.000000 11 C 4.218264 4.654326 2.643279 4.576937 5.305726 12 H 4.947527 4.970861 3.706332 5.567760 6.031984 13 C 3.678418 2.643280 4.654300 5.305700 4.576926 14 H 4.614218 3.706310 4.970904 6.032029 5.567775 15 H 4.034509 2.434661 5.597513 5.922984 4.755439 16 H 4.863856 5.597574 2.434650 4.755473 5.923056 17 S 4.778970 4.462674 4.461883 5.741087 5.741446 18 O 4.529726 4.460747 4.459328 5.358061 5.358732 19 O 6.070347 5.531788 5.530962 7.050373 7.050739 11 12 13 14 15 11 C 0.000000 12 H 1.083791 0.000000 13 C 2.927855 2.753932 0.000000 14 H 2.753895 2.189125 1.083787 0.000000 15 H 4.001575 3.783607 1.083076 1.794462 0.000000 16 H 1.083076 1.794472 4.001557 3.783539 5.068378 17 S 2.568460 2.517074 2.568742 2.516980 3.200295 18 O 3.367042 3.675904 3.367542 3.675958 3.827034 19 O 3.225531 2.707410 3.225954 2.707468 3.749705 16 17 18 19 16 H 0.000000 17 S 3.199784 0.000000 18 O 3.826140 1.412292 0.000000 19 O 3.748960 1.415678 2.612730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007948 0.6858539 0.6445790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5390921969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.142922641515E-02 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258514 0.000010397 0.000122781 2 6 0.000190312 0.000238635 -0.000631130 3 6 0.000190074 -0.000237643 -0.000631404 4 6 0.000258700 -0.000010493 0.000121508 5 6 0.000067596 -0.000043398 0.000373361 6 6 0.000067205 0.000042861 0.000374718 7 1 0.000017136 0.000000708 0.000041061 8 1 0.000017173 -0.000000735 0.000040824 9 1 -0.000009896 0.000004227 0.000067406 10 1 -0.000009990 -0.000004313 0.000067662 11 6 0.003509217 -0.001826016 -0.005016108 12 1 0.000085816 -0.000076541 -0.000005391 13 6 0.003508426 0.001830227 -0.005014049 14 1 0.000085847 0.000076556 -0.000005238 15 1 0.000567649 0.000160155 -0.000853451 16 1 0.000567737 -0.000159502 -0.000853417 17 16 -0.008189100 -0.000003422 0.009387091 18 8 -0.000252074 -0.000002028 0.002763239 19 8 -0.000930342 0.000000325 -0.000349462 ------------------------------------------------------------------- Cartesian Forces: Max 0.009387091 RMS 0.002090524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006531007 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70974 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852735 1.415933 -0.072429 2 6 0 0.695163 0.742358 -0.678196 3 6 0 0.694916 -0.741511 -0.678889 4 6 0 1.852112 -1.416034 -0.073461 5 6 0 2.895833 -0.728625 0.431670 6 6 0 2.896180 0.727700 0.432148 7 1 0 1.833767 2.506181 -0.067045 8 1 0 1.832634 -2.506277 -0.068806 9 1 0 3.762717 -1.230673 0.860047 10 1 0 3.763341 1.229055 0.860774 11 6 0 -0.354813 -1.467842 -1.119915 12 1 0 -1.153302 -1.094547 -1.749947 13 6 0 -0.354423 1.469453 -1.118290 14 1 0 -1.153214 1.097039 -1.748453 15 1 0 -0.416260 2.541932 -0.981333 16 1 0 -0.417038 -2.540432 -0.984009 17 16 0 -1.835850 -0.000098 0.426916 18 8 0 -1.375047 -0.001227 1.760631 19 8 0 -3.098385 0.000205 -0.210883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469908 0.000000 3 C 2.522479 1.483869 0.000000 4 C 2.831967 2.522477 1.469907 0.000000 5 C 2.437478 2.870286 2.465267 1.347977 0.000000 6 C 1.347976 2.465269 2.870287 2.437480 1.456325 7 H 1.090427 2.186549 3.495546 3.922263 3.441028 8 H 3.922263 3.495543 2.186550 1.090427 2.130942 9 H 3.394417 3.958400 3.466843 2.134527 1.089517 10 H 2.134527 3.466845 3.958399 3.394420 2.183852 11 C 3.779768 2.486473 1.350552 2.443004 3.677031 12 H 4.260615 2.817747 2.165113 3.456367 4.613984 13 C 2.442997 1.350549 2.486473 3.779749 4.218778 14 H 3.456368 2.165121 2.817769 4.260648 4.947805 15 H 2.691155 2.136731 3.479538 4.651369 4.864471 16 H 4.651416 3.479543 2.136740 2.691173 4.032606 17 S 3.982480 2.859815 2.859595 3.982000 4.787442 18 O 3.973289 3.284290 3.283905 3.972421 4.531629 19 O 5.151411 3.893607 3.893367 5.150926 6.072455 6 7 8 9 10 6 C 0.000000 7 H 2.130941 0.000000 8 H 3.441030 5.012459 0.000000 9 H 2.183852 4.306324 2.493020 0.000000 10 H 1.089516 2.493021 4.306327 2.459729 0.000000 11 C 4.218798 4.657389 2.639717 4.574992 5.306182 12 H 4.947770 4.971920 3.706081 5.567571 6.032278 13 C 3.677020 2.639715 4.657367 5.306161 4.574983 14 H 4.614003 3.706059 4.971961 6.032321 5.567586 15 H 4.032570 2.428954 5.601307 5.923434 4.752479 16 H 4.864525 5.601362 2.428949 4.752511 5.923498 17 S 4.787674 4.471188 4.470398 5.748554 5.748912 18 O 4.532061 4.463629 4.462212 5.359030 5.359698 19 O 6.072688 5.534142 5.533316 7.052423 7.052787 11 12 13 14 15 11 C 0.000000 12 H 1.083455 0.000000 13 C 2.937295 2.758858 0.000000 14 H 2.758825 2.191587 1.083451 0.000000 15 H 4.012638 3.789193 1.082956 1.794239 0.000000 16 H 1.082955 1.794249 4.012621 3.789132 5.082365 17 S 2.596234 2.530301 2.596511 2.530204 3.234241 18 O 3.389599 3.683569 3.390098 3.683622 3.860738 19 O 3.241710 2.711189 3.242129 2.711246 3.774621 16 17 18 19 16 H 0.000000 17 S 3.233734 0.000000 18 O 3.859844 1.411077 0.000000 19 O 3.773881 1.414490 2.618543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868291 0.6833171 0.6432304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2253815055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.233379810032E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256554 -0.000007963 0.000090583 2 6 0.000283700 0.000189769 -0.000689045 3 6 0.000283473 -0.000188706 -0.000689218 4 6 0.000256627 0.000007914 0.000089499 5 6 0.000065390 -0.000030227 0.000401087 6 6 0.000065069 0.000029653 0.000402302 7 1 0.000015326 -0.000001051 0.000036948 8 1 0.000015342 0.000001030 0.000036743 9 1 -0.000012623 0.000002988 0.000072276 10 1 -0.000012704 -0.000003080 0.000072510 11 6 0.003280243 -0.001466613 -0.004802161 12 1 0.000102887 -0.000057297 -0.000052358 13 6 0.003279530 0.001470814 -0.004800584 14 1 0.000102906 0.000057365 -0.000052249 15 1 0.000523197 0.000118676 -0.000805663 16 1 0.000523291 -0.000118043 -0.000805623 17 16 -0.007686935 -0.000003041 0.008934413 18 8 -0.000458549 -0.000002207 0.002747137 19 8 -0.000882724 0.000000018 -0.000186599 ------------------------------------------------------------------- Cartesian Forces: Max 0.008934413 RMS 0.001977966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006029569 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.95399 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853602 1.415883 -0.072153 2 6 0 0.696151 0.742894 -0.680434 3 6 0 0.695904 -0.742045 -0.681128 4 6 0 1.852980 -1.415984 -0.073188 5 6 0 2.895982 -0.728768 0.432934 6 6 0 2.896328 0.727841 0.433415 7 1 0 1.834310 2.506142 -0.065772 8 1 0 1.833178 -2.506238 -0.067539 9 1 0 3.762220 -1.230608 0.862801 10 1 0 3.762841 1.228986 0.863537 11 6 0 -0.344910 -1.471776 -1.134422 12 1 0 -1.150463 -1.095276 -1.752920 13 6 0 -0.344522 1.473399 -1.132793 14 1 0 -1.150374 1.097771 -1.751424 15 1 0 -0.398234 2.547849 -1.009528 16 1 0 -0.399010 -2.546326 -1.012204 17 16 0 -1.844433 -0.000101 0.436994 18 8 0 -1.376353 -0.001232 1.766980 19 8 0 -3.100423 0.000204 -0.211146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470582 0.000000 3 C 2.523444 1.484939 0.000000 4 C 2.831868 2.523442 1.470582 0.000000 5 C 2.437457 2.871347 2.466101 1.347694 0.000000 6 C 1.347694 2.466103 2.871348 2.437459 1.456609 7 H 1.090448 2.186837 3.496476 3.922177 3.441002 8 H 3.922177 3.496474 2.186838 1.090448 2.130593 9 H 3.394241 3.959427 3.467666 2.134394 1.089493 10 H 2.134394 3.467667 3.959426 3.394244 2.183956 11 C 3.781593 2.488911 1.349547 2.441321 3.675874 12 H 4.260904 2.817637 2.163927 3.456157 4.613676 13 C 2.441315 1.349543 2.488911 3.781576 4.219231 14 H 3.456157 2.163935 2.817658 4.260936 4.947794 15 H 2.689012 2.136315 3.482583 4.653673 4.865056 16 H 4.653714 3.482588 2.136323 2.689030 4.030994 17 S 3.992456 2.873196 2.872976 3.991976 4.796093 18 O 3.977843 3.292238 3.291851 3.976975 4.534516 19 O 5.154205 3.896895 3.896654 5.153719 6.074793 6 7 8 9 10 6 C 0.000000 7 H 2.130592 0.000000 8 H 3.441004 5.012380 0.000000 9 H 2.183955 4.306086 2.492783 0.000000 10 H 1.089493 2.492784 4.306089 2.459594 0.000000 11 C 4.219247 4.659918 2.636744 4.573355 5.306559 12 H 4.947760 4.972478 3.705865 5.567294 6.032295 13 C 3.675864 2.636740 4.659899 5.306541 4.573347 14 H 4.613694 3.705843 4.972517 6.032338 5.567308 15 H 4.030961 2.424183 5.604492 5.923827 4.749980 16 H 4.865104 5.604541 2.424182 4.750009 5.923882 17 S 4.796325 4.479640 4.478850 5.755868 5.756224 18 O 4.534947 4.467019 4.465602 5.360395 5.361060 19 O 6.075025 5.536465 5.535638 7.054369 7.054731 11 12 13 14 15 11 C 0.000000 12 H 1.083147 0.000000 13 C 2.945175 2.762641 0.000000 14 H 2.762613 2.193047 1.083143 0.000000 15 H 4.021918 3.793526 1.082831 1.794117 0.000000 16 H 1.082830 1.794126 4.021902 3.793472 5.094176 17 S 2.623689 2.544942 2.623960 2.544841 3.267410 18 O 3.412404 3.692920 3.412901 3.692972 3.894037 19 O 3.257609 2.716522 3.258025 2.716579 3.798649 16 17 18 19 16 H 0.000000 17 S 3.266908 0.000000 18 O 3.893143 1.409951 0.000000 19 O 3.797913 1.413363 2.624005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731204 0.6806922 0.6419105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9128771182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.318171574139E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254874 -0.000016987 0.000058243 2 6 0.000375147 0.000148767 -0.000750833 3 6 0.000374926 -0.000147628 -0.000750933 4 6 0.000254850 0.000016991 0.000057299 5 6 0.000056941 -0.000020595 0.000425395 6 6 0.000056691 0.000019999 0.000426472 7 1 0.000013888 -0.000002008 0.000032280 8 1 0.000013888 0.000001991 0.000032100 9 1 -0.000015464 0.000002109 0.000076648 10 1 -0.000015530 -0.000002205 0.000076859 11 6 0.003020154 -0.001116869 -0.004528306 12 1 0.000115664 -0.000035339 -0.000091192 13 6 0.003019527 0.001120963 -0.004527213 14 1 0.000115680 0.000035451 -0.000091129 15 1 0.000469089 0.000080220 -0.000743610 16 1 0.000469183 -0.000079624 -0.000743556 17 16 -0.007085408 -0.000002638 0.008365366 18 8 -0.000663572 -0.000002336 0.002696935 19 8 -0.000830529 -0.000000262 -0.000020822 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365366 RMS 0.001844432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005659591 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.19824 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.854522 1.415816 -0.071972 2 6 0 0.697547 0.743321 -0.683048 3 6 0 0.697298 -0.742467 -0.683742 4 6 0 1.853900 -1.415917 -0.073010 5 6 0 2.896113 -0.728882 0.434379 6 6 0 2.896458 0.727953 0.434863 7 1 0 1.834854 2.506076 -0.064589 8 1 0 1.833722 -2.506172 -0.066363 9 1 0 3.761567 -1.230562 0.865947 10 1 0 3.762187 1.228936 0.866691 11 6 0 -0.335165 -1.474910 -1.149117 12 1 0 -1.146705 -1.095348 -1.757350 13 6 0 -0.334780 1.476547 -1.147485 14 1 0 -1.146616 1.097849 -1.755854 15 1 0 -0.380986 2.552647 -1.037429 16 1 0 -0.381760 -2.551099 -1.040105 17 16 0 -1.852907 -0.000104 0.447117 18 8 0 -1.378269 -0.001238 1.773676 19 8 0 -3.102491 0.000203 -0.211018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471141 0.000000 3 C 2.524206 1.485789 0.000000 4 C 2.831733 2.524204 1.471141 0.000000 5 C 2.437423 2.872233 2.466813 1.347468 0.000000 6 C 1.347467 2.466815 2.872232 2.437425 1.456835 7 H 1.090462 2.187067 3.497201 3.922048 3.440958 8 H 3.922047 3.497199 2.187069 1.090462 2.130300 9 H 3.394087 3.960281 3.468359 2.134290 1.089470 10 H 2.134290 3.468361 3.960279 3.394089 2.184039 11 C 3.783024 2.490836 1.348713 2.439978 3.674939 12 H 4.260729 2.817107 2.162755 3.455922 4.613280 13 C 2.439971 1.348710 2.490837 3.783010 4.219583 14 H 3.455922 2.162762 2.817127 4.260760 4.947497 15 H 2.687376 2.135996 3.485050 4.655569 4.865597 16 H 4.655605 3.485054 2.136004 2.687394 4.029768 17 S 4.002414 2.887000 2.886779 4.001934 4.804631 18 O 3.983139 3.301344 3.300955 3.982271 4.538009 19 O 5.157061 3.900682 3.900439 5.156574 6.077117 6 7 8 9 10 6 C 0.000000 7 H 2.130299 0.000000 8 H 3.440960 5.012248 0.000000 9 H 2.184039 4.305877 2.492584 0.000000 10 H 1.089470 2.492584 4.305880 2.459498 0.000000 11 C 4.219596 4.661913 2.634375 4.572025 5.306840 12 H 4.947464 4.972463 3.705780 5.566966 6.032006 13 C 3.674931 2.634370 4.661896 5.306826 4.572018 14 H 4.613298 3.705758 4.972500 6.032048 5.566980 15 H 4.029739 2.420441 5.607099 5.924210 4.748027 16 H 4.865638 5.607141 2.420444 4.748054 5.924258 17 S 4.804861 4.488024 4.487234 5.762965 5.763320 18 O 4.538440 4.471018 4.469600 5.362194 5.362857 19 O 6.077349 5.538792 5.537964 7.056198 7.056560 11 12 13 14 15 11 C 0.000000 12 H 1.082872 0.000000 13 C 2.951458 2.765105 0.000000 14 H 2.765080 2.193197 1.082868 0.000000 15 H 4.029366 3.796377 1.082700 1.794091 0.000000 16 H 1.082699 1.794099 4.029352 3.796330 5.103747 17 S 2.650765 2.560851 2.651031 2.560747 3.299540 18 O 3.435475 3.703896 3.435972 3.703948 3.926730 19 O 3.273237 2.723321 3.273651 2.723378 3.821585 16 17 18 19 16 H 0.000000 17 S 3.299043 0.000000 18 O 3.925836 1.408914 0.000000 19 O 3.820852 1.412304 2.629059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596580 0.6779799 0.6406185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6015391503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.396697672232E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254402 -0.000018474 0.000024727 2 6 0.000460178 0.000115539 -0.000812645 3 6 0.000459964 -0.000114336 -0.000812693 4 6 0.000254296 0.000018533 0.000023885 5 6 0.000042782 -0.000014077 0.000446807 6 6 0.000042606 0.000013470 0.000447755 7 1 0.000012965 -0.000002310 0.000027068 8 1 0.000012949 0.000002300 0.000026908 9 1 -0.000018501 0.000001568 0.000080696 10 1 -0.000018553 -0.000001669 0.000080881 11 6 0.002747385 -0.000797144 -0.004216856 12 1 0.000124037 -0.000013109 -0.000121418 13 6 0.002746861 0.000801068 -0.004216218 14 1 0.000124048 0.000013248 -0.000121402 15 1 0.000410761 0.000047263 -0.000673624 16 1 0.000410849 -0.000046709 -0.000673556 17 16 -0.006430453 -0.000002214 0.007727618 18 8 -0.000858290 -0.000002429 0.002622907 19 8 -0.000778283 -0.000000519 0.000139161 ------------------------------------------------------------------- Cartesian Forces: Max 0.007727618 RMS 0.001700715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005330801 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.44248 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855514 1.415750 -0.071907 2 6 0 0.699382 0.743656 -0.686106 3 6 0 0.699133 -0.742798 -0.686800 4 6 0 1.854891 -1.415851 -0.072948 5 6 0 2.896202 -0.728975 0.436030 6 6 0 2.896547 0.728044 0.436518 7 1 0 1.835424 2.506003 -0.063535 8 1 0 1.834291 -2.506100 -0.065316 9 1 0 3.760726 -1.230527 0.869550 10 1 0 3.761343 1.228897 0.870300 11 6 0 -0.325591 -1.477249 -1.163958 12 1 0 -1.142090 -1.094664 -1.763165 13 6 0 -0.325207 1.478900 -1.162325 14 1 0 -1.142001 1.097172 -1.761669 15 1 0 -0.364699 2.556338 -1.064806 16 1 0 -0.365469 -2.554766 -1.067482 17 16 0 -1.861225 -0.000107 0.457248 18 8 0 -1.380870 -0.001245 1.780740 19 8 0 -3.104603 0.000202 -0.210456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471595 0.000000 3 C 2.524805 1.486454 0.000000 4 C 2.831602 2.524804 1.471595 0.000000 5 C 2.437392 2.872952 2.467398 1.347289 0.000000 6 C 1.347288 2.467400 2.872951 2.437394 1.457019 7 H 1.090470 2.187247 3.497760 3.921914 3.440915 8 H 3.921913 3.497758 2.187249 1.090470 2.130065 9 H 3.393959 3.960971 3.468927 2.134210 1.089447 10 H 2.134210 3.468928 3.960969 3.393961 2.184107 11 C 3.784078 2.492255 1.348020 2.438970 3.674212 12 H 4.260066 2.816114 2.161590 3.455704 4.612807 13 C 2.438964 1.348018 2.492256 3.784066 4.219826 14 H 3.455703 2.161597 2.816133 4.260097 4.946896 15 H 2.686286 2.135766 3.486965 4.657107 4.866135 16 H 4.657138 3.486968 2.135773 2.686303 4.028966 17 S 4.012332 2.901232 2.901012 4.011853 4.812984 18 O 3.989281 3.311745 3.311354 3.988411 4.542156 19 O 5.160013 3.905031 3.904787 5.159525 6.079417 6 7 8 9 10 6 C 0.000000 7 H 2.130064 0.000000 8 H 3.440917 5.012103 0.000000 9 H 2.184107 4.305704 2.492431 0.000000 10 H 1.089447 2.492431 4.305707 2.459425 0.000000 11 C 4.219836 4.663391 2.632610 4.570997 5.307021 12 H 4.946863 4.971834 3.705898 5.566619 6.031395 13 C 3.674205 2.632604 4.663377 5.307010 4.570991 14 H 4.612825 3.705877 4.971870 6.031436 5.566633 15 H 4.028940 2.417772 5.609172 5.924627 4.746679 16 H 4.866170 5.609209 2.417778 4.746703 5.924668 17 S 4.813214 4.496334 4.495544 5.769771 5.770124 18 O 4.542586 4.475733 4.474313 5.364458 5.365119 19 O 6.079649 5.541163 5.540332 7.057892 7.058253 11 12 13 14 15 11 C 0.000000 12 H 1.082631 0.000000 13 C 2.956150 2.766142 0.000000 14 H 2.766121 2.191837 1.082628 0.000000 15 H 4.034995 3.797612 1.082562 1.794152 0.000000 16 H 1.082562 1.794160 4.034982 3.797571 5.111104 17 S 2.677393 2.577876 2.677654 2.577770 3.330413 18 O 3.458822 3.716429 3.459319 3.716482 3.958657 19 O 3.288607 2.731500 3.289019 2.731558 3.843282 16 17 18 19 16 H 0.000000 17 S 3.329921 0.000000 18 O 3.957761 1.407968 0.000000 19 O 3.842552 1.411317 2.633651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464289 0.6751839 0.6393529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2912502204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.468788534744E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255443 -0.000014899 -0.000010955 2 6 0.000534647 0.000089314 -0.000869922 3 6 0.000534438 -0.000088059 -0.000869926 4 6 0.000255271 0.000015012 -0.000011720 5 6 0.000023837 -0.000010016 0.000465600 6 6 0.000023728 0.000009413 0.000466431 7 1 0.000012660 -0.000002145 0.000021222 8 1 0.000012635 0.000002143 0.000021076 9 1 -0.000021756 0.000001307 0.000084442 10 1 -0.000021795 -0.000001410 0.000084606 11 6 0.002475717 -0.000521193 -0.003885516 12 1 0.000128252 0.000007202 -0.000143109 13 6 0.002475312 0.000524898 -0.003885281 14 1 0.000128261 -0.000007045 -0.000143134 15 1 0.000352682 0.000021030 -0.000600850 16 1 0.000352760 -0.000020522 -0.000600768 17 16 -0.005757684 -0.000001779 0.007058580 18 8 -0.001035651 -0.000002501 0.002532629 19 8 -0.000728758 -0.000000751 0.000286594 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058580 RMS 0.001554847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004994470 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.68671 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856597 1.415702 -0.071991 2 6 0 0.701679 0.743916 -0.689664 3 6 0 0.701429 -0.743053 -0.690358 4 6 0 1.855974 -1.415803 -0.073035 5 6 0 2.896224 -0.729053 0.437913 6 6 0 2.896568 0.728119 0.438404 7 1 0 1.836054 2.505939 -0.062672 8 1 0 1.834919 -2.506036 -0.064459 9 1 0 3.759655 -1.230497 0.873674 10 1 0 3.760271 1.228863 0.874432 11 6 0 -0.316202 -1.478827 -1.178887 12 1 0 -1.136695 -1.093190 -1.770258 13 6 0 -0.315819 1.480492 -1.177254 14 1 0 -1.136606 1.095705 -1.768765 15 1 0 -0.349496 2.558979 -1.091452 16 1 0 -0.350263 -2.557384 -1.094125 17 16 0 -1.869335 -0.000109 0.467343 18 8 0 -1.384221 -0.001253 1.788189 19 8 0 -3.106771 0.000199 -0.209421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471956 0.000000 3 C 2.525275 1.486969 0.000000 4 C 2.831505 2.525275 1.471956 0.000000 5 C 2.437376 2.873516 2.467857 1.347150 0.000000 6 C 1.347150 2.467858 2.873515 2.437377 1.457172 7 H 1.090470 2.187385 3.498187 3.921806 3.440889 8 H 3.921806 3.498186 2.187386 1.090471 2.129886 9 H 3.393859 3.961508 3.469372 2.134150 1.089425 10 H 2.134150 3.469374 3.961506 3.393861 2.184161 11 C 3.784782 2.493192 1.347441 2.438284 3.673674 12 H 4.258926 2.814651 2.160435 3.455534 4.612272 13 C 2.438278 1.347439 2.493194 3.784773 4.219962 14 H 3.455533 2.160441 2.814669 4.258956 4.945997 15 H 2.685746 2.135616 3.488371 4.658343 4.866704 16 H 4.658370 3.488374 2.135622 2.685762 4.028600 17 S 4.022185 2.915879 2.915659 4.021706 4.821076 18 O 3.996365 3.323554 3.323161 3.995493 4.546993 19 O 5.163097 3.909993 3.909746 5.162606 6.081678 6 7 8 9 10 6 C 0.000000 7 H 2.129885 0.000000 8 H 3.440891 5.011976 0.000000 9 H 2.184161 4.305571 2.492328 0.000000 10 H 1.089425 2.492328 4.305574 2.459360 0.000000 11 C 4.219968 4.664387 2.631431 4.570261 5.307102 12 H 4.945965 4.970595 3.706262 5.566280 6.030472 13 C 3.673670 2.631424 4.664375 5.307095 4.570256 14 H 4.612289 3.706241 4.970629 6.030512 5.566294 15 H 4.028578 2.416160 5.610772 5.925113 4.745955 16 H 4.866733 5.610804 2.416169 4.745976 5.925147 17 S 4.821305 4.504564 4.503774 5.776200 5.776552 18 O 4.547423 4.481280 4.479856 5.367200 5.367861 19 O 6.081910 5.543626 5.542791 7.059428 7.059789 11 12 13 14 15 11 C 0.000000 12 H 1.082426 0.000000 13 C 2.959320 2.765742 0.000000 14 H 2.765725 2.188895 1.082423 0.000000 15 H 4.038890 3.797209 1.082419 1.794288 0.000000 16 H 1.082418 1.794295 4.038879 3.797174 5.116364 17 S 2.703499 2.595851 2.703756 2.595742 3.359864 18 O 3.482447 3.730434 3.482945 3.730489 3.989709 19 O 3.303735 2.740968 3.304147 2.741028 3.863665 16 17 18 19 16 H 0.000000 17 S 3.359377 0.000000 18 O 3.988811 1.407114 0.000000 19 O 3.862935 1.410411 2.637732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334169 0.6723110 0.6381115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9818274773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.534579152759E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257837 -0.000008836 -0.000049193 2 6 0.000595135 0.000068953 -0.000918337 3 6 0.000594927 -0.000067665 -0.000918309 4 6 0.000257616 0.000009006 -0.000049904 5 6 0.000001309 -0.000007732 0.000481681 6 6 0.000001261 0.000007142 0.000482412 7 1 0.000013035 -0.000001710 0.000014671 8 1 0.000013002 0.000001715 0.000014538 9 1 -0.000025195 0.000001247 0.000087785 10 1 -0.000025222 -0.000001352 0.000087927 11 6 0.002215342 -0.000296816 -0.003548441 12 1 0.000128824 0.000023894 -0.000156733 13 6 0.002215062 0.000300275 -0.003548542 14 1 0.000128834 -0.000023725 -0.000156791 15 1 0.000298258 0.000001734 -0.000529299 16 1 0.000298321 -0.000001274 -0.000529204 17 16 -0.005094738 -0.000001344 0.006387668 18 8 -0.001190379 -0.000002552 0.002431549 19 8 -0.000683230 -0.000000960 0.000416523 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387668 RMS 0.001412665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004631568 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.93094 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.857791 1.415681 -0.072262 2 6 0 0.704443 0.744114 -0.693761 3 6 0 0.704193 -0.743245 -0.694455 4 6 0 1.857166 -1.415781 -0.073309 5 6 0 2.896150 -0.729120 0.440052 6 6 0 2.896495 0.728184 0.440546 7 1 0 1.836786 2.505897 -0.062080 8 1 0 1.835649 -2.505993 -0.063875 9 1 0 3.758312 -1.230467 0.878382 10 1 0 3.758927 1.228827 0.879147 11 6 0 -0.307008 -1.479711 -1.193835 12 1 0 -1.130616 -1.090962 -1.778488 13 6 0 -0.306627 1.481391 -1.192203 14 1 0 -1.130527 1.093486 -1.776999 15 1 0 -0.335432 2.560675 -1.117188 16 1 0 -0.336197 -2.559056 -1.119858 17 16 0 -1.877183 -0.000111 0.477355 18 8 0 -1.388377 -0.001261 1.796031 19 8 0 -3.109009 0.000196 -0.207887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472234 0.000000 3 C 2.525644 1.487360 0.000000 4 C 2.831462 2.525644 1.472235 0.000000 5 C 2.437382 2.873940 2.468195 1.347045 0.000000 6 C 1.347045 2.468197 2.873938 2.437383 1.457304 7 H 1.090465 2.187486 3.498513 3.921747 3.440890 8 H 3.921746 3.498512 2.187488 1.090466 2.129761 9 H 3.393789 3.961909 3.469704 2.134107 1.089405 10 H 2.134107 3.469706 3.961906 3.393791 2.184203 11 C 3.785179 2.493694 1.346955 2.437892 3.673309 12 H 4.257352 2.812753 2.159295 3.455428 4.611692 13 C 2.437886 1.346953 2.493695 3.785172 4.220000 14 H 3.455428 2.159301 2.812771 4.257381 4.944830 15 H 2.685722 2.135538 3.489328 4.659331 4.867327 16 H 4.659354 3.489330 2.135543 2.685737 4.028655 17 S 4.031945 2.930901 2.930681 4.031466 4.828826 18 O 4.004478 3.336846 3.336451 4.003604 4.552541 19 O 5.166342 3.915598 3.915349 5.165849 6.083886 6 7 8 9 10 6 C 0.000000 7 H 2.129760 0.000000 8 H 3.440892 5.011890 0.000000 9 H 2.184203 4.305479 2.492277 0.000000 10 H 1.089405 2.492277 4.305481 2.459294 0.000000 11 C 4.220004 4.664953 2.630788 4.569796 5.307095 12 H 4.944798 4.968795 3.706877 5.565971 6.029268 13 C 3.673306 2.630780 4.664944 5.307092 4.569793 14 H 4.611708 3.706858 4.968827 6.029308 5.565985 15 H 4.028636 2.415529 5.611968 5.925689 4.745835 16 H 4.867351 5.611995 2.415540 4.745853 5.925717 17 S 4.829055 4.512719 4.511929 5.782163 5.782514 18 O 4.552971 4.487771 4.486343 5.370422 5.371082 19 O 6.084119 5.546231 5.545391 7.060779 7.061142 11 12 13 14 15 11 C 0.000000 12 H 1.082254 0.000000 13 C 2.961102 2.763999 0.000000 14 H 2.763984 2.184449 1.082251 0.000000 15 H 4.041212 3.795272 1.082271 1.794483 0.000000 16 H 1.082271 1.794490 4.041203 3.795241 5.119731 17 S 2.729018 2.614602 2.729270 2.614491 3.387800 18 O 3.506347 3.745807 3.506847 3.745865 4.019832 19 O 3.318648 2.751627 3.319061 2.751689 3.882733 16 17 18 19 16 H 0.000000 17 S 3.387318 0.000000 18 O 4.018930 1.406357 0.000000 19 O 3.882002 1.409592 2.641262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206026 0.6693713 0.6368914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6730363313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.594404378808E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261149 -0.000002500 -0.000089437 2 6 0.000639419 0.000053341 -0.000954503 3 6 0.000639208 -0.000052030 -0.000954453 4 6 0.000260895 0.000002720 -0.000090101 5 6 -0.000023420 -0.000006655 0.000494565 6 6 -0.000023420 0.000006089 0.000495210 7 1 0.000014066 -0.000001176 0.000007465 8 1 0.000014029 0.000001187 0.000007343 9 1 -0.000028726 0.000001316 0.000090522 10 1 -0.000028743 -0.000001421 0.000090645 11 6 0.001973410 -0.000126263 -0.003216829 12 1 0.000126359 0.000035942 -0.000163221 13 6 0.001973261 0.000129460 -0.003217199 14 1 0.000126372 -0.000035769 -0.000163306 15 1 0.000249752 -0.000011179 -0.000461824 16 1 0.000249798 0.000011589 -0.000461719 17 16 -0.004462558 -0.000000919 0.005737654 18 8 -0.001318960 -0.000002590 0.002323546 19 8 -0.000641891 -0.000001143 0.000525641 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737654 RMS 0.001278208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245052 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.17517 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859111 1.415691 -0.072764 2 6 0 0.707662 0.744264 -0.698417 3 6 0 0.707410 -0.743389 -0.699111 4 6 0 1.858485 -1.415790 -0.073814 5 6 0 2.895956 -0.729180 0.442466 6 6 0 2.896300 0.728241 0.442963 7 1 0 1.837668 2.505881 -0.061857 8 1 0 1.836529 -2.505977 -0.063658 9 1 0 3.756657 -1.230433 0.883719 10 1 0 3.757272 1.228787 0.884491 11 6 0 -0.298017 -1.480000 -1.208724 12 1 0 -1.123962 -1.088092 -1.787685 13 6 0 -0.297636 1.481695 -1.207095 14 1 0 -1.123872 1.090626 -1.786203 15 1 0 -0.322488 2.561563 -1.141879 16 1 0 -0.323253 -2.559921 -1.144544 17 16 0 -1.884722 -0.000112 0.487234 18 8 0 -1.393373 -0.001271 1.804263 19 8 0 -3.111324 0.000191 -0.205838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472444 0.000000 3 C 2.525936 1.487654 0.000000 4 C 2.831481 2.525937 1.472444 0.000000 5 C 2.437412 2.874244 2.468426 1.346968 0.000000 6 C 1.346968 2.468428 2.874241 2.437414 1.457420 7 H 1.090455 2.187560 3.498762 3.921744 3.440920 8 H 3.921744 3.498761 2.187562 1.090455 2.129684 9 H 3.393747 3.962191 3.469938 2.134077 1.089388 10 H 2.134077 3.469939 3.962187 3.393748 2.184236 11 C 3.785318 2.493823 1.346546 2.437754 3.673094 12 H 4.255422 2.810495 2.158180 3.455392 4.611088 13 C 2.437749 1.346544 2.493825 3.785313 4.219957 14 H 3.455391 2.158185 2.810511 4.255449 4.943447 15 H 2.686151 2.135520 3.489906 4.660123 4.868010 16 H 4.660142 3.489908 2.135525 2.686165 4.029084 17 S 4.041581 2.946238 2.946018 4.041103 4.836157 18 O 4.013685 3.351653 3.351255 4.012807 4.558803 19 O 5.169775 3.921854 3.921602 5.169278 6.086024 6 7 8 9 10 6 C 0.000000 7 H 2.129683 0.000000 8 H 3.440921 5.011858 0.000000 9 H 2.184236 4.305424 2.492273 0.000000 10 H 1.089388 2.492272 4.305427 2.459221 0.000000 11 C 4.219959 4.665158 2.630607 4.569572 5.307018 12 H 4.943416 4.966526 3.707718 5.565708 6.027844 13 C 3.673092 2.630599 4.665151 5.307017 4.569570 14 H 4.611104 3.707700 4.966557 6.027882 5.565721 15 H 4.029068 2.415745 5.612832 5.926358 4.746252 16 H 4.868029 5.612856 2.415757 4.746267 5.926380 17 S 4.836385 4.520806 4.520016 5.787577 5.787927 18 O 4.559235 4.495314 4.493879 5.374110 5.374772 19 O 6.086259 5.549031 5.548184 7.061922 7.062285 11 12 13 14 15 11 C 0.000000 12 H 1.082115 0.000000 13 C 2.961695 2.761106 0.000000 14 H 2.761093 2.178719 1.082112 0.000000 15 H 4.042190 3.792020 1.082122 1.794721 0.000000 16 H 1.082122 1.794727 4.042181 3.791993 5.121485 17 S 2.753902 2.633954 2.754150 2.633841 3.414200 18 O 3.530516 3.762427 3.531020 3.762488 4.049033 19 O 3.333383 2.763369 3.333798 2.763434 3.900565 16 17 18 19 16 H 0.000000 17 S 3.413724 0.000000 18 O 4.048125 1.405699 0.000000 19 O 3.899832 1.408866 2.644213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079634 0.6663776 0.6356885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3645997501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.648714228089E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264740 0.000002563 -0.000130201 2 6 0.000666797 0.000041460 -0.000976423 3 6 0.000666581 -0.000040148 -0.000976352 4 6 0.000264465 -0.000002296 -0.000130821 5 6 -0.000048879 -0.000006362 0.000503441 6 6 -0.000048843 0.000005826 0.000504011 7 1 0.000015640 -0.000000668 -0.000000161 8 1 0.000015601 0.000000685 -0.000000274 9 1 -0.000032211 0.000001453 0.000092420 10 1 -0.000032220 -0.000001556 0.000092527 11 6 0.001754220 -0.000006784 -0.002899245 12 1 0.000121592 0.000043064 -0.000163820 13 6 0.001754201 0.000009720 -0.002899816 14 1 0.000121610 -0.000042891 -0.000163922 15 1 0.000208327 -0.000018723 -0.000400207 16 1 0.000208353 0.000019087 -0.000400094 17 16 -0.003876207 -0.000000509 0.005125448 18 8 -0.001419600 -0.000002620 0.002211340 19 8 -0.000604166 -0.000001301 0.000612149 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125448 RMS 0.001154011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854488 at pt 47 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.41940 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860571 1.415731 -0.073538 2 6 0 0.711305 0.744376 -0.703627 3 6 0 0.711052 -0.743494 -0.704320 4 6 0 1.859943 -1.415828 -0.074591 5 6 0 2.895616 -0.729233 0.445164 6 6 0 2.895960 0.728292 0.445664 7 1 0 1.838751 2.505894 -0.062098 8 1 0 1.837610 -2.505988 -0.063905 9 1 0 3.754657 -1.230396 0.889708 10 1 0 3.755272 1.228744 0.890487 11 6 0 -0.289225 -1.479815 -1.223481 12 1 0 -1.116850 -1.084745 -1.797664 13 6 0 -0.288844 1.481525 -1.221855 14 1 0 -1.116758 1.087289 -1.796189 15 1 0 -0.310582 2.561808 -1.165432 16 1 0 -0.311346 -2.560144 -1.168091 17 16 0 -1.891910 -0.000113 0.496941 18 8 0 -1.399226 -0.001281 1.812876 19 8 0 -3.113722 0.000186 -0.203276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472596 0.000000 3 C 2.526169 1.487871 0.000000 4 C 2.831558 2.526170 1.472597 0.000000 5 C 2.437466 2.874449 2.468570 1.346913 0.000000 6 C 1.346913 2.468572 2.874446 2.437467 1.457525 7 H 1.090441 2.187610 3.498954 3.921798 3.440977 8 H 3.921798 3.498953 2.187612 1.090442 2.129645 9 H 3.393728 3.962377 3.470091 2.134057 1.089374 10 H 2.134057 3.470092 3.962374 3.393730 2.184260 11 C 3.785258 2.493660 1.346199 2.437821 3.673005 12 H 4.253237 2.807980 2.157100 3.455415 4.610482 13 C 2.437816 1.346198 2.493661 3.785255 4.219857 14 H 3.455415 2.157104 2.807995 4.253263 4.941919 15 H 2.686937 2.135550 3.490184 4.660762 4.868745 16 H 4.660777 3.490186 2.135555 2.686950 4.029818 17 S 4.051071 2.961817 2.961597 4.050593 4.843006 18 O 4.024022 3.367957 3.367556 4.023140 4.565766 19 O 5.173412 3.928741 3.928486 5.172910 6.088076 6 7 8 9 10 6 C 0.000000 7 H 2.129644 0.000000 8 H 3.440978 5.011882 0.000000 9 H 2.184260 4.305403 2.492305 0.000000 10 H 1.089374 2.492304 4.305405 2.459140 0.000000 11 C 4.219857 4.665080 2.630793 4.569548 5.306893 12 H 4.941889 4.963915 3.708731 5.565498 6.026272 13 C 3.673004 2.630785 4.665074 5.306894 4.569547 14 H 4.610498 3.708713 4.963943 6.026309 5.565511 15 H 4.029805 2.416631 5.613434 5.927106 4.747107 16 H 4.868760 5.613455 2.416644 4.747120 5.927123 17 S 4.843233 4.528844 4.528054 5.792373 5.792722 18 O 4.566199 4.503992 4.502551 5.378241 5.378904 19 O 6.088312 5.552071 5.551217 7.062831 7.063196 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 C 2.961341 2.757334 0.000000 14 H 2.757323 2.172034 1.082000 0.000000 15 H 4.042097 3.787761 1.081974 1.794988 0.000000 16 H 1.081974 1.794993 4.042089 3.787738 5.121953 17 S 2.778123 2.653743 2.778368 2.653629 3.439116 18 O 3.554944 3.780162 3.555454 3.780227 4.077363 19 O 3.347985 2.776084 3.348403 2.776153 3.917301 16 17 18 19 16 H 0.000000 17 S 3.438644 0.000000 18 O 4.076448 1.405142 0.000000 19 O 3.916563 1.408236 2.646576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954756 0.6633437 0.6344982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0562348470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.698009813027E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267885 0.000005570 -0.000169285 2 6 0.000678137 0.000032444 -0.000983568 3 6 0.000677917 -0.000031145 -0.000983478 4 6 0.000267601 -0.000005264 -0.000169863 5 6 -0.000073595 -0.000006568 0.000507343 6 6 -0.000073530 0.000006067 0.000507855 7 1 0.000017563 -0.000000270 -0.000007807 8 1 0.000017523 0.000000292 -0.000007911 9 1 -0.000035485 0.000001616 0.000093261 10 1 -0.000035489 -0.000001716 0.000093356 11 6 0.001559589 0.000068297 -0.002601848 12 1 0.000115226 0.000045670 -0.000159965 13 6 0.001559698 -0.000065615 -0.002602564 14 1 0.000115251 -0.000045500 -0.000160079 15 1 0.000174165 -0.000022112 -0.000345326 16 1 0.000174173 0.000022432 -0.000345210 17 16 -0.003345494 -0.000000120 0.004562592 18 8 -0.001492071 -0.000002643 0.002096904 19 8 -0.000569065 -0.000001436 0.000675592 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562592 RMS 0.001041389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483562 at pt 47 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.66364 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.862178 1.415793 -0.074617 2 6 0 0.715329 0.744460 -0.709367 3 6 0 0.715075 -0.743570 -0.710060 4 6 0 1.861549 -1.415888 -0.075674 5 6 0 2.895114 -0.729282 0.448146 6 6 0 2.895459 0.728338 0.448648 7 1 0 1.840078 2.505932 -0.062886 8 1 0 1.838933 -2.506024 -0.064700 9 1 0 3.752291 -1.230356 0.896346 10 1 0 3.752905 1.228697 0.897131 11 6 0 -0.280623 -1.479290 -1.238039 12 1 0 -1.109394 -1.081113 -1.808240 13 6 0 -0.280241 1.481015 -1.236417 14 1 0 -1.109300 1.083669 -1.806774 15 1 0 -0.299581 2.561579 -1.187801 16 1 0 -0.300345 -2.559893 -1.190453 17 16 0 -1.898723 -0.000113 0.506443 18 8 0 -1.405926 -0.001293 1.821847 19 8 0 -3.116200 0.000179 -0.200222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472705 0.000000 3 C 2.526358 1.488030 0.000000 4 C 2.831682 2.526359 1.472705 0.000000 5 C 2.437537 2.874580 2.468647 1.346875 0.000000 6 C 1.346874 2.468649 2.874577 2.437537 1.457620 7 H 1.090426 2.187643 3.499104 3.921900 3.441055 8 H 3.921899 3.499104 2.187645 1.090426 2.129634 9 H 3.393729 3.962492 3.470184 2.134045 1.089362 10 H 2.134045 3.470186 3.962488 3.393730 2.184279 11 C 3.785057 2.493287 1.345904 2.438035 3.673014 12 H 4.250909 2.805326 2.156066 3.455483 4.609896 13 C 2.438030 1.345903 2.493288 3.785055 4.219721 14 H 3.455482 2.156069 2.805339 4.250934 4.940322 15 H 2.687975 2.135618 3.490240 4.661283 4.869514 16 H 4.661296 3.490241 2.135622 2.687986 4.030770 17 S 4.060394 2.977558 2.977339 4.059917 4.849326 18 O 4.035495 3.385693 3.385288 4.034608 4.573399 19 O 5.177257 3.936217 3.935958 5.176751 6.090024 6 7 8 9 10 6 C 0.000000 7 H 2.129633 0.000000 8 H 3.441056 5.011956 0.000000 9 H 2.184279 4.305407 2.492363 0.000000 10 H 1.089362 2.492362 4.305409 2.459053 0.000000 11 C 4.219719 4.664799 2.631240 4.569678 5.306740 12 H 4.940294 4.961102 3.709843 5.565342 6.024633 13 C 3.673015 2.631232 4.664794 5.306743 4.569678 14 H 4.609912 3.709826 4.961128 6.024668 5.565355 15 H 4.030759 2.417989 5.613840 5.927909 4.748280 16 H 4.869525 5.613858 2.418002 4.748290 5.927922 17 S 4.849553 4.536852 4.536064 5.796506 5.796854 18 O 4.573834 4.513861 4.512412 5.382783 5.383449 19 O 6.090262 5.555389 5.554527 7.063487 7.063855 11 12 13 14 15 11 C 0.000000 12 H 1.081913 0.000000 13 C 2.960306 2.752994 0.000000 14 H 2.752984 2.164782 1.081911 0.000000 15 H 4.041226 3.782849 1.081830 1.795269 0.000000 16 H 1.081830 1.795274 4.041219 3.782829 5.121472 17 S 2.801684 2.673829 2.801926 2.673713 3.462655 18 O 3.579621 3.798878 3.580138 3.798950 4.104911 19 O 3.362498 2.789657 3.362922 2.789732 3.933119 16 17 18 19 16 H 0.000000 17 S 3.462187 0.000000 18 O 4.103986 1.404685 0.000000 19 O 3.932374 1.407702 2.648359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831173 0.6602841 0.6333159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7477093284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.742798958112E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269881 0.000006414 -0.000204247 2 6 0.000675547 0.000025579 -0.000976672 3 6 0.000675320 -0.000024309 -0.000976563 4 6 0.000269594 -0.000006075 -0.000204780 5 6 -0.000096197 -0.000007106 0.000505405 6 6 -0.000096115 0.000006643 0.000505868 7 1 0.000019588 -0.000000027 -0.000014984 8 1 0.000019548 0.000000054 -0.000015079 9 1 -0.000038377 0.000001780 0.000092898 10 1 -0.000038377 -0.000001876 0.000092980 11 6 0.001389326 0.000108091 -0.002328651 12 1 0.000107911 0.000044660 -0.000153094 13 6 0.001389554 -0.000105646 -0.002329461 14 1 0.000107943 -0.000044495 -0.000153213 15 1 0.000146728 -0.000022554 -0.000297383 16 1 0.000146717 0.000022834 -0.000297264 17 16 -0.002875670 0.000000240 0.004055854 18 8 -0.001537465 -0.000002659 0.001981747 19 8 -0.000535456 -0.000001548 0.000716639 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055854 RMS 0.000940704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157156 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.90788 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863934 1.415871 -0.076018 2 6 0 0.719682 0.744522 -0.715595 3 6 0 0.719425 -0.743625 -0.716287 4 6 0 1.863303 -1.415964 -0.077078 5 6 0 2.894441 -0.729326 0.451395 6 6 0 2.894786 0.728379 0.451901 7 1 0 1.841679 2.505990 -0.064273 8 1 0 1.840531 -2.506080 -0.066095 9 1 0 3.749551 -1.230315 0.903596 10 1 0 3.750166 1.228648 0.904387 11 6 0 -0.272193 -1.478550 -1.252345 12 1 0 -1.101694 -1.077391 -1.819249 13 6 0 -0.271809 1.480291 -1.250729 14 1 0 -1.101597 1.079958 -1.817792 15 1 0 -0.289333 2.561035 -1.208981 16 1 0 -0.290099 -2.559327 -1.211625 17 16 0 -1.905152 -0.000112 0.515723 18 8 0 -1.413445 -0.001306 1.831149 19 8 0 -3.118752 0.000171 -0.196714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472780 0.000000 3 C 2.526513 1.488147 0.000000 4 C 2.831835 2.526514 1.472781 0.000000 5 C 2.437618 2.874660 2.468679 1.346848 0.000000 6 C 1.346848 2.468681 2.874656 2.437618 1.457705 7 H 1.090409 2.187662 3.499224 3.922034 3.441146 8 H 3.922034 3.499224 2.187664 1.090409 2.129642 9 H 3.393744 3.962558 3.470237 2.134038 1.089353 10 H 2.134038 3.470239 3.962554 3.393745 2.184292 11 C 3.784766 2.492783 1.345652 2.438342 3.673096 12 H 4.248547 2.802646 2.155087 3.455574 4.609345 13 C 2.438338 1.345651 2.492784 3.784765 4.219569 14 H 3.455574 2.155090 2.802658 4.248570 4.938728 15 H 2.689156 2.135710 3.490146 4.661712 4.870291 16 H 4.661723 3.490147 2.135714 2.689166 4.031852 17 S 4.069542 2.993388 2.993170 4.069066 4.855098 18 O 4.048072 3.404760 3.404351 4.047180 4.581660 19 O 5.181306 3.944220 3.943957 5.180793 6.091855 6 7 8 9 10 6 C 0.000000 7 H 2.129641 0.000000 8 H 3.441147 5.012070 0.000000 9 H 2.184292 4.305429 2.492436 0.000000 10 H 1.089353 2.492434 4.305431 2.458964 0.000000 11 C 4.219567 4.664389 2.631845 4.569915 5.306580 12 H 4.938701 4.958225 3.710982 5.565235 6.023002 13 C 3.673097 2.631837 4.664385 5.306584 4.569916 14 H 4.609359 3.710966 4.958248 6.023035 5.565247 15 H 4.031844 2.419627 5.614104 5.928735 4.749645 16 H 4.870300 5.614119 2.419640 4.749653 5.928745 17 S 4.855324 4.544852 4.544065 5.799958 5.800305 18 O 4.582098 4.524929 4.523470 5.387703 5.388372 19 O 6.092095 5.559005 5.558133 7.063877 7.064249 11 12 13 14 15 11 C 0.000000 12 H 1.081841 0.000000 13 C 2.958841 2.748391 0.000000 14 H 2.748382 2.157349 1.081839 0.000000 15 H 4.039854 3.777631 1.081692 1.795554 0.000000 16 H 1.081692 1.795558 4.039849 3.777614 5.120363 17 S 2.824606 2.694099 2.824845 2.693983 3.484960 18 O 3.604531 3.818449 3.605056 3.818528 4.131780 19 O 3.376962 2.803976 3.377393 2.804059 3.948204 16 17 18 19 16 H 0.000000 17 S 3.484496 0.000000 18 O 4.130842 1.404323 0.000000 19 O 3.947449 1.407264 2.649585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708724 0.6572119 0.6321367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4388991614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.783567916562E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270127 0.000005457 -0.000232923 2 6 0.000661817 0.000020323 -0.000957356 3 6 0.000661584 -0.000019093 -0.000957229 4 6 0.000269844 -0.000005096 -0.000233409 5 6 -0.000115542 -0.000007862 0.000497081 6 6 -0.000115445 0.000007439 0.000497501 7 1 0.000021470 0.000000049 -0.000021219 8 1 0.000021431 -0.000000018 -0.000021306 9 1 -0.000040729 0.000001933 0.000091271 10 1 -0.000040728 -0.000002023 0.000091347 11 6 0.001241852 0.000122447 -0.002081789 12 1 0.000100214 0.000041179 -0.000144480 13 6 0.001242187 -0.000120221 -0.002082659 14 1 0.000100252 -0.000041022 -0.000144602 15 1 0.000125047 -0.000021116 -0.000256128 16 1 0.000125019 0.000021363 -0.000256009 17 16 -0.002468170 0.000000573 0.003607924 18 8 -0.001557910 -0.000002672 0.001867138 19 8 -0.000502319 -0.000001641 0.000736850 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607924 RMS 0.000851615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901542 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.15212 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865832 1.415957 -0.077741 2 6 0 0.724309 0.744569 -0.722255 3 6 0 0.724051 -0.743664 -0.722946 4 6 0 1.865199 -1.416047 -0.078804 5 6 0 2.893595 -0.729366 0.454882 6 6 0 2.893942 0.728415 0.455391 7 1 0 1.843565 2.506062 -0.066271 8 1 0 1.842414 -2.506149 -0.068100 9 1 0 3.746450 -1.230275 0.911393 10 1 0 3.747066 1.228601 0.912191 11 6 0 -0.263916 -1.477704 -1.266365 12 1 0 -1.093831 -1.073742 -1.830555 13 6 0 -0.263530 1.479459 -1.264755 14 1 0 -1.093731 1.076322 -1.829109 15 1 0 -0.279684 2.560311 -1.229005 16 1 0 -0.280454 -2.558583 -1.231639 17 16 0 -1.911205 -0.000110 0.524778 18 8 0 -1.421730 -0.001320 1.840746 19 8 0 -3.121362 0.000162 -0.192807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472832 0.000000 3 C 2.526641 1.488233 0.000000 4 C 2.832003 2.526642 1.472832 0.000000 5 C 2.437702 2.874707 2.468685 1.346830 0.000000 6 C 1.346830 2.468687 2.874703 2.437703 1.457781 7 H 1.090393 2.187671 3.499321 3.922188 3.441243 8 H 3.922187 3.499321 2.187673 1.090393 2.129660 9 H 3.393767 3.962594 3.470267 2.134036 1.089345 10 H 2.134036 3.470268 3.962590 3.393767 2.184302 11 C 3.784432 2.492216 1.345436 2.438695 3.673225 12 H 4.246240 2.800039 2.154169 3.455670 4.608838 13 C 2.438691 1.345435 2.492218 3.784431 4.219419 14 H 3.455670 2.154171 2.800049 4.246261 4.937195 15 H 2.690389 2.135817 3.489961 4.662071 4.871052 16 H 4.662080 3.489962 2.135821 2.690398 4.032987 17 S 4.078514 3.009247 3.009029 4.078040 4.860330 18 O 4.061691 3.425027 3.424612 4.060792 4.590502 19 O 5.185539 3.952675 3.952407 5.185020 6.093556 6 7 8 9 10 6 C 0.000000 7 H 2.129659 0.000000 8 H 3.441244 5.012211 0.000000 9 H 2.184302 4.305463 2.492512 0.000000 10 H 1.089345 2.492510 4.305465 2.458877 0.000000 11 C 4.219416 4.663914 2.632521 4.570217 5.306427 12 H 4.937170 4.955400 3.712084 5.565168 6.021438 13 C 3.673227 2.632513 4.663910 5.306432 4.570219 14 H 4.608851 3.712070 4.955421 6.021469 5.565180 15 H 4.032980 2.421380 5.614269 5.929553 4.751093 16 H 4.871059 5.614282 2.421392 4.751099 5.929560 17 S 4.860555 4.552860 4.552075 5.802744 5.803089 18 O 4.590942 4.537161 4.535692 5.392969 5.393642 19 O 6.093799 5.562917 5.562034 7.063999 7.064374 11 12 13 14 15 11 C 0.000000 12 H 1.081783 0.000000 13 C 2.957164 2.743787 0.000000 14 H 2.743778 2.150064 1.081781 0.000000 15 H 4.038218 3.772405 1.081563 1.795834 0.000000 16 H 1.081563 1.795838 4.038214 3.772389 5.118895 17 S 2.846934 2.714476 2.847171 2.714360 3.506189 18 O 3.629653 3.838758 3.630189 3.838846 4.158076 19 O 3.391403 2.818931 3.391843 2.819023 3.962726 16 17 18 19 16 H 0.000000 17 S 3.505729 0.000000 18 O 4.157122 1.404052 0.000000 19 O 3.961958 1.406914 2.650300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587320 0.6541384 0.6309566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1298207249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.820764630384E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268196 0.000003287 -0.000253852 2 6 0.000639877 0.000016284 -0.000927714 3 6 0.000639640 -0.000015099 -0.000927571 4 6 0.000267917 -0.000002911 -0.000254291 5 6 -0.000130795 -0.000008752 0.000482311 6 6 -0.000130694 0.000008368 0.000482695 7 1 0.000023001 -0.000000031 -0.000026163 8 1 0.000022964 0.000000065 -0.000026242 9 1 -0.000042416 0.000002067 0.000088426 10 1 -0.000042414 -0.000002151 0.000088495 11 6 0.001114835 0.000120479 -0.001861833 12 1 0.000092586 0.000036340 -0.000135139 13 6 0.001115264 -0.000118452 -0.001862739 14 1 0.000092631 -0.000036190 -0.000135260 15 1 0.000108007 -0.000018675 -0.000221052 16 1 0.000107965 0.000018892 -0.000220933 17 16 -0.002121430 0.000000878 0.003218189 18 8 -0.001556250 -0.000002682 0.001754240 19 8 -0.000468885 -0.000001716 0.000738432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218189 RMS 0.000773301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002745840 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.39638 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867861 1.416042 -0.079767 2 6 0 0.729159 0.744606 -0.729282 3 6 0 0.728899 -0.743691 -0.729972 4 6 0 1.867225 -1.416130 -0.080833 5 6 0 2.892589 -0.729401 0.458566 6 6 0 2.892936 0.728448 0.459077 7 1 0 1.845731 2.506142 -0.068851 8 1 0 1.844576 -2.506226 -0.070687 9 1 0 3.743015 -1.230238 0.919648 10 1 0 3.743632 1.228557 0.920452 11 6 0 -0.255771 -1.476834 -1.280083 12 1 0 -1.085862 -1.070289 -1.842059 13 6 0 -0.255381 1.478605 -1.278481 14 1 0 -1.085758 1.072881 -1.840625 15 1 0 -0.270498 2.559511 -1.247939 16 1 0 -0.271272 -2.557763 -1.250563 17 16 0 -1.916907 -0.000107 0.533619 18 8 0 -1.430718 -0.001335 1.850602 19 8 0 -3.124010 0.000152 -0.188570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472868 0.000000 3 C 2.526747 1.488297 0.000000 4 C 2.832172 2.526749 1.472869 0.000000 5 C 2.437785 2.874736 2.468680 1.346818 0.000000 6 C 1.346818 2.468682 2.874733 2.437785 1.457849 7 H 1.090378 2.187673 3.499401 3.922348 3.441339 8 H 3.922348 3.499401 2.187675 1.090379 2.129682 9 H 3.393794 3.962614 3.470284 2.134035 1.089339 10 H 2.134035 3.470286 3.962610 3.393794 2.184310 11 C 3.784086 2.491638 1.345249 2.439057 3.673381 12 H 4.244054 2.797573 2.153314 3.455756 4.608378 13 C 2.439054 1.345248 2.491640 3.784086 4.219281 14 H 3.455755 2.153316 2.797582 4.244073 4.935761 15 H 2.691603 2.135931 3.489732 4.662372 4.871778 16 H 4.662380 3.489733 2.135934 2.691611 4.034110 17 S 4.087320 3.025092 3.024875 4.086848 4.865054 18 O 4.076260 3.446345 3.445924 4.075354 4.599872 19 O 5.189928 3.961501 3.961228 5.189402 6.095120 6 7 8 9 10 6 C 0.000000 7 H 2.129681 0.000000 8 H 3.441340 5.012368 0.000000 9 H 2.184310 4.305503 2.492585 0.000000 10 H 1.089339 2.492583 4.305504 2.458795 0.000000 11 C 4.219277 4.663420 2.633201 4.570549 5.306290 12 H 4.935738 4.952712 3.713104 5.565130 6.019981 13 C 3.673383 2.633194 4.663417 5.306296 4.570551 14 H 4.608391 3.713091 4.952731 6.020010 5.565140 15 H 4.034106 2.423122 5.614370 5.930339 4.752536 16 H 4.871782 5.614381 2.423134 4.752541 5.930344 17 S 4.865278 4.560888 4.560107 5.804908 5.805252 18 O 4.600315 4.550478 4.548997 5.398554 5.399232 19 O 6.095367 5.567103 5.566208 7.063855 7.064235 11 12 13 14 15 11 C 0.000000 12 H 1.081733 0.000000 13 C 2.955439 2.739375 0.000000 14 H 2.739367 2.143170 1.081732 0.000000 15 H 4.036500 3.767392 1.081443 1.796105 0.000000 16 H 1.081443 1.796108 4.036496 3.767378 5.117275 17 S 2.868730 2.734918 2.868965 2.734803 3.526507 18 O 3.654967 3.859706 3.655516 3.859805 4.183897 19 O 3.405831 2.834417 3.406282 2.834521 3.976821 16 17 18 19 16 H 0.000000 17 S 3.526050 0.000000 18 O 4.182925 1.403860 0.000000 19 O 3.976037 1.406647 2.650559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466943 0.6510720 0.6297719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8206167774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.854790051386E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-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 0.000263850 0.000000514 -0.000266500 2 6 0.000612385 0.000013180 -0.000890000 3 6 0.000612145 -0.000012047 -0.000889843 4 6 0.000263580 -0.000000133 -0.000266895 5 6 -0.000141482 -0.000009669 0.000461565 6 6 -0.000141377 0.000009325 0.000461913 7 1 0.000024041 -0.000000231 -0.000029636 8 1 0.000024006 0.000000267 -0.000029707 9 1 -0.000043364 0.000002178 0.000084504 10 1 -0.000043361 -0.000002257 0.000084565 11 6 0.001005692 0.000109561 -0.001668081 12 1 0.000085356 0.000031054 -0.000125791 13 6 0.001006200 -0.000107710 -0.001669009 14 1 0.000085408 -0.000030910 -0.000125912 15 1 0.000094562 -0.000015875 -0.000191513 16 1 0.000094508 0.000016065 -0.000191394 17 16 -0.001831609 0.000001152 0.002883534 18 8 -0.001535782 -0.000002691 0.001644180 19 8 -0.000434758 -0.000001773 0.000724019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883534 RMS 0.000704659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712167 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.64064 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870003 1.416124 -0.082060 2 6 0 0.734184 0.744634 -0.736609 3 6 0 0.733922 -0.743710 -0.737297 4 6 0 1.869365 -1.416208 -0.083130 5 6 0 2.891438 -0.729432 0.462395 6 6 0 2.891786 0.728476 0.462909 7 1 0 1.848152 2.506224 -0.071947 8 1 0 1.846993 -2.506304 -0.073790 9 1 0 3.739289 -1.230205 0.928254 10 1 0 3.739907 1.228516 0.929064 11 6 0 -0.247735 -1.475996 -1.293504 12 1 0 -1.077821 -1.067104 -1.853699 13 6 0 -0.247341 1.477782 -1.291909 14 1 0 -1.077712 1.069709 -1.852277 15 1 0 -0.261660 2.558706 -1.265876 16 1 0 -0.262440 -2.556939 -1.268489 17 16 0 -1.922299 -0.000103 0.542274 18 8 0 -1.440331 -0.001353 1.860678 19 8 0 -3.126671 0.000141 -0.184079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472894 0.000000 3 C 2.526836 1.488345 0.000000 4 C 2.832332 2.526838 1.472895 0.000000 5 C 2.437862 2.874757 2.468672 1.346808 0.000000 6 C 1.346808 2.468674 2.874753 2.437862 1.457908 7 H 1.090366 2.187669 3.499467 3.922505 3.441429 8 H 3.922504 3.499467 2.187671 1.090366 2.129703 9 H 3.393821 3.962627 3.470298 2.134036 1.089335 10 H 2.134036 3.470299 3.962623 3.393822 2.184317 11 C 3.783750 2.491083 1.345087 2.439404 3.673547 12 H 4.242027 2.795290 2.152522 3.455821 4.607964 13 C 2.439402 1.345086 2.491084 3.783750 4.219160 14 H 3.455820 2.152523 2.795298 4.242043 4.934447 15 H 2.692750 2.136045 3.489489 4.662628 4.872454 16 H 4.662635 3.489491 2.136048 2.692757 4.035182 17 S 4.095979 3.040901 3.040685 4.095510 4.869329 18 O 4.091672 3.468560 3.468133 4.090757 4.609720 19 O 5.194436 3.970612 3.970333 5.193902 6.096544 6 7 8 9 10 6 C 0.000000 7 H 2.129702 0.000000 8 H 3.441430 5.012528 0.000000 9 H 2.184317 4.305543 2.492650 0.000000 10 H 1.089334 2.492648 4.305545 2.458722 0.000000 11 C 4.219155 4.662940 2.633842 4.570884 5.306174 12 H 4.934426 4.950215 3.714016 5.565107 6.018650 13 C 3.673549 2.633836 4.662938 5.306179 4.570886 14 H 4.607976 3.714004 4.950231 6.018676 5.565117 15 H 4.035178 2.424774 5.614430 5.931075 4.753915 16 H 4.872457 5.614440 2.424785 4.753919 5.931079 17 S 4.869552 4.568942 4.568166 5.806523 5.806865 18 O 4.610168 4.564767 4.563272 5.404439 5.405122 19 O 6.096793 5.571524 5.570616 7.063458 7.063843 11 12 13 14 15 11 C 0.000000 12 H 1.081691 0.000000 13 C 2.953778 2.735278 0.000000 14 H 2.735270 2.136813 1.081689 0.000000 15 H 4.034821 3.762732 1.081333 1.796363 0.000000 16 H 1.081333 1.796365 4.034817 3.762719 5.115646 17 S 2.890070 2.755416 2.890304 2.755304 3.546073 18 O 3.680451 3.881215 3.681014 3.881327 4.209335 19 O 3.420245 2.850337 3.420709 2.850455 3.990592 16 17 18 19 16 H 0.000000 17 S 3.545618 0.000000 18 O 4.208341 1.403739 0.000000 19 O 3.989790 1.406450 2.650429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347626 0.6480180 0.6285796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5115052946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.885995665197E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257094 -0.000002359 -0.000271208 2 6 0.000581500 0.000010820 -0.000846442 3 6 0.000581255 -0.000009742 -0.000846270 4 6 0.000256831 0.000002739 -0.000271553 5 6 -0.000147522 -0.000010528 0.000435757 6 6 -0.000147416 0.000010220 0.000436077 7 1 0.000024530 -0.000000500 -0.000031641 8 1 0.000024496 0.000000538 -0.000031705 9 1 -0.000043551 0.000002265 0.000079707 10 1 -0.000043550 -0.000002337 0.000079763 11 6 0.000911930 0.000094959 -0.001498885 12 1 0.000078736 0.000025942 -0.000116894 13 6 0.000912505 -0.000093263 -0.001499828 14 1 0.000078793 -0.000025807 -0.000117012 15 1 0.000083837 -0.000013135 -0.000166816 16 1 0.000083773 0.000013306 -0.000166698 17 16 -0.001593322 0.000001401 0.002599111 18 8 -0.001500047 -0.000002698 0.001538020 19 8 -0.000399873 -0.000001820 0.000696517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599111 RMS 0.000644487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002803438 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.88491 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872240 1.416199 -0.084577 2 6 0 0.739346 0.744657 -0.744167 3 6 0 0.739081 -0.743724 -0.744854 4 6 0 1.871600 -1.416279 -0.085650 5 6 0 2.890170 -0.729459 0.466313 6 6 0 2.890518 0.728501 0.466830 7 1 0 1.850791 2.506304 -0.075467 8 1 0 1.849628 -2.506380 -0.077317 9 1 0 3.735324 -1.230176 0.937096 10 1 0 3.735943 1.228479 0.937912 11 6 0 -0.239784 -1.475221 -1.306646 12 1 0 -1.069721 -1.064217 -1.865441 13 6 0 -0.239384 1.477022 -1.305060 14 1 0 -1.069605 1.066837 -1.864032 15 1 0 -0.253077 2.557941 -1.282928 16 1 0 -0.253865 -2.556155 -1.285529 17 16 0 -1.927430 -0.000097 0.550777 18 8 0 -1.450492 -0.001371 1.870940 19 8 0 -3.129316 0.000128 -0.179418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472914 0.000000 3 C 2.526911 1.488381 0.000000 4 C 2.832478 2.526912 1.472915 0.000000 5 C 2.437931 2.874774 2.468666 1.346800 0.000000 6 C 1.346800 2.468667 2.874770 2.437931 1.457960 7 H 1.090354 2.187663 3.499522 3.922651 3.441511 8 H 3.922651 3.499523 2.187665 1.090355 2.129720 9 H 3.393847 3.962638 3.470312 2.134037 1.089330 10 H 2.134037 3.470313 3.962634 3.393848 2.184322 11 C 3.783438 2.490569 1.344944 2.439722 3.673711 12 H 4.240174 2.793207 2.151790 3.455861 4.607589 13 C 2.439720 1.344943 2.490570 3.783438 4.219056 14 H 3.455860 2.151790 2.793213 4.240188 4.933255 15 H 2.693806 2.136157 3.489254 4.662848 4.873073 16 H 4.662853 3.489255 2.136160 2.693813 4.036176 17 S 4.104518 3.056671 3.056456 4.104052 4.873230 18 O 4.107809 3.491523 3.491088 4.106885 4.620003 19 O 5.199021 3.979926 3.979640 5.198477 6.097826 6 7 8 9 10 6 C 0.000000 7 H 2.129719 0.000000 8 H 3.441512 5.012685 0.000000 9 H 2.184322 4.305582 2.492705 0.000000 10 H 1.089330 2.492704 4.305584 2.458656 0.000000 11 C 4.219052 4.662493 2.634422 4.571204 5.306076 12 H 4.933237 4.947931 3.714811 5.565089 6.017446 13 C 3.673713 2.634416 4.662491 5.306081 4.571206 14 H 4.607599 3.714800 4.947945 6.017469 5.565098 15 H 4.036174 2.426291 5.614465 5.931752 4.755195 16 H 4.873076 5.614474 2.426301 4.755198 5.931755 17 S 4.873452 4.577028 4.576257 5.807678 5.808018 18 O 4.620455 4.579891 4.578381 5.410611 5.411301 19 O 6.098080 5.576127 5.575204 7.062829 7.063219 11 12 13 14 15 11 C 0.000000 12 H 1.081653 0.000000 13 C 2.952243 2.731553 0.000000 14 H 2.731545 2.131055 1.081651 0.000000 15 H 4.033253 3.758491 1.081232 1.796605 0.000000 16 H 1.081232 1.796607 4.033250 3.758480 5.114096 17 S 2.911041 2.775991 2.911273 2.775882 3.565038 18 O 3.706090 3.903226 3.706670 3.903353 4.234473 19 O 3.434632 2.866607 3.435111 2.866741 4.004109 16 17 18 19 16 H 0.000000 17 S 3.564586 0.000000 18 O 4.233454 1.403675 0.000000 19 O 4.003284 1.406313 2.649986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229422 0.6449786 0.6273769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2027161784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.914686050970E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248122 -0.000004987 -0.000268996 2 6 0.000548896 0.000009055 -0.000799106 3 6 0.000548649 -0.000008031 -0.000798919 4 6 0.000247863 0.000005360 -0.000269295 5 6 -0.000149162 -0.000011229 0.000406112 6 6 -0.000149058 0.000010958 0.000406404 7 1 0.000024476 -0.000000790 -0.000032322 8 1 0.000024443 0.000000827 -0.000032378 9 1 -0.000043016 0.000002323 0.000074280 10 1 -0.000043014 -0.000002389 0.000074331 11 6 0.000831291 0.000079936 -0.001351978 12 1 0.000072821 0.000021360 -0.000108690 13 6 0.000831920 -0.000078378 -0.001352929 14 1 0.000072882 -0.000021230 -0.000108806 15 1 0.000075162 -0.000010691 -0.000146266 16 1 0.000075090 0.000010842 -0.000146148 17 16 -0.001400242 0.000001626 0.002359054 18 8 -0.001452634 -0.000002706 0.001436726 19 8 -0.000364488 -0.000001856 0.000658927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359054 RMS 0.000591617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002995000 at pt 72 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.12919 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874551 1.416265 -0.087269 2 6 0 0.744610 0.744676 -0.751893 3 6 0 0.744342 -0.743733 -0.752578 4 6 0 1.873908 -1.416341 -0.088345 5 6 0 2.888811 -0.729483 0.470265 6 6 0 2.889161 0.728522 0.470785 7 1 0 1.853602 2.506379 -0.079310 8 1 0 1.852436 -2.506451 -0.081166 9 1 0 3.731180 -1.230152 0.946059 10 1 0 3.731799 1.228447 0.946882 11 6 0 -0.231894 -1.474523 -1.319538 12 1 0 -1.061558 -1.061630 -1.877278 13 6 0 -0.231489 1.476340 -1.317962 14 1 0 -1.061435 1.064264 -1.875884 15 1 0 -0.244676 2.557236 -1.299215 16 1 0 -0.245473 -2.555432 -1.301801 17 16 0 -1.932359 -0.000091 0.559172 18 8 0 -1.461123 -0.001392 1.881361 19 8 0 -3.131918 0.000114 -0.174668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472930 0.000000 3 C 2.526974 1.488409 0.000000 4 C 2.832606 2.526975 1.472931 0.000000 5 C 2.437992 2.874790 2.468663 1.346792 0.000000 6 C 1.346792 2.468664 2.874787 2.437992 1.458006 7 H 1.090345 2.187655 3.499568 3.922783 3.441584 8 H 3.922783 3.499568 2.187657 1.090345 2.129734 9 H 3.393871 3.962649 3.470327 2.134038 1.089327 10 H 2.134038 3.470328 3.962645 3.393871 2.184326 11 C 3.783154 2.490105 1.344818 2.440005 3.673865 12 H 4.238494 2.791321 2.151113 3.455874 4.607245 13 C 2.440003 1.344818 2.490106 3.783154 4.218967 14 H 3.455873 2.151113 2.791325 4.238506 4.932179 15 H 2.694763 2.136263 3.489035 4.663037 4.873636 16 H 4.663042 3.489036 2.136266 2.694769 4.037084 17 S 4.112968 3.072414 3.072201 4.112506 4.876843 18 O 4.124557 3.515096 3.514652 4.123621 4.630684 19 O 5.203638 3.989364 3.989070 5.203085 6.098970 6 7 8 9 10 6 C 0.000000 7 H 2.129733 0.000000 8 H 3.441584 5.012831 0.000000 9 H 2.184327 4.305617 2.492752 0.000000 10 H 1.089326 2.492751 4.305619 2.458598 0.000000 11 C 4.218964 4.662086 2.634933 4.571499 5.305994 12 H 4.932163 4.945861 3.715493 5.565067 6.016362 13 C 3.673868 2.634928 4.662084 5.305999 4.571501 14 H 4.607253 3.715483 4.945873 6.016382 5.565075 15 H 4.037082 2.427659 5.614485 5.932368 4.756363 16 H 4.873638 5.614493 2.427667 4.756365 5.932369 17 S 4.877063 4.585145 4.584381 5.808476 5.808813 18 O 4.631141 4.595710 4.594182 5.417070 5.417767 19 O 6.099228 5.580849 5.579910 7.061989 7.062386 11 12 13 14 15 11 C 0.000000 12 H 1.081618 0.000000 13 C 2.950863 2.728212 0.000000 14 H 2.728204 2.125894 1.081616 0.000000 15 H 4.031830 3.754683 1.081139 1.796833 0.000000 16 H 1.081140 1.796834 4.031828 3.754672 5.112668 17 S 2.931737 2.796685 2.931968 2.796579 3.583545 18 O 3.731873 3.925701 3.732473 3.925845 4.259387 19 O 3.448974 2.883153 3.449471 2.883305 4.017417 16 17 18 19 16 H 0.000000 17 S 3.583096 0.000000 18 O 4.258339 1.403656 0.000000 19 O 4.016567 1.406223 2.649305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112387 0.6419537 0.6261613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8944421007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.941124991078E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237304 -0.000007179 -0.000261288 2 6 0.000515819 0.000007766 -0.000749852 3 6 0.000515569 -0.000006795 -0.000749650 4 6 0.000237049 0.000007542 -0.000261543 5 6 -0.000146920 -0.000011706 0.000373988 6 6 -0.000146816 0.000011467 0.000374251 7 1 0.000023940 -0.000001055 -0.000031915 8 1 0.000023907 0.000001091 -0.000031964 9 1 -0.000041840 0.000002349 0.000068476 10 1 -0.000041839 -0.000002410 0.000068521 11 6 0.000761798 0.000066209 -0.001224781 12 1 0.000067627 0.000017443 -0.000101275 13 6 0.000762471 -0.000064772 -0.001225742 14 1 0.000067691 -0.000017319 -0.000101389 15 1 0.000068044 -0.000008629 -0.000129197 16 1 0.000067965 0.000008765 -0.000129078 17 16 -0.001245632 0.000001831 0.002157076 18 8 -0.001397057 -0.000002714 0.001341118 19 8 -0.000329081 -0.000001885 0.000614243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157076 RMS 0.000545015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003245945 at pt 72 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.37348 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876914 1.416322 -0.090086 2 6 0 0.749947 0.744691 -0.759729 3 6 0 0.749677 -0.743739 -0.760412 4 6 0 1.876269 -1.416395 -0.091165 5 6 0 2.887394 -0.729505 0.474198 6 6 0 2.887745 0.728541 0.474720 7 1 0 1.856539 2.506448 -0.083369 8 1 0 1.855368 -2.506515 -0.085232 9 1 0 3.726914 -1.230130 0.955036 10 1 0 3.727535 1.228417 0.955865 11 6 0 -0.224044 -1.473905 -1.332216 12 1 0 -1.053320 -1.059323 -1.889218 13 6 0 -0.223631 1.475737 -1.330650 14 1 0 -1.053188 1.061972 -1.887838 15 1 0 -0.236398 2.556600 -1.314853 16 1 0 -0.237205 -2.554778 -1.317425 17 16 0 -1.937142 -0.000083 0.567502 18 8 0 -1.472155 -0.001414 1.891916 19 8 0 -3.134449 0.000099 -0.169905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472945 0.000000 3 C 2.527027 1.488430 0.000000 4 C 2.832717 2.527028 1.472945 0.000000 5 C 2.438044 2.874806 2.468664 1.346785 0.000000 6 C 1.346785 2.468665 2.874803 2.438044 1.458045 7 H 1.090337 2.187646 3.499606 3.922900 3.441647 8 H 3.922900 3.499607 2.187648 1.090337 2.129743 9 H 3.393890 3.962660 3.470343 2.134038 1.089323 10 H 2.134038 3.470344 3.962657 3.393890 2.184330 11 C 3.782899 2.489693 1.344707 2.440252 3.674005 12 H 4.236976 2.789621 2.150486 3.455862 4.606923 13 C 2.440250 1.344706 2.489693 3.782900 4.218892 14 H 3.455861 2.150486 2.789624 4.236986 4.931206 15 H 2.695622 2.136365 3.488837 4.663203 4.874143 16 H 4.663207 3.488838 2.136367 2.695627 4.037903 17 S 4.121365 3.088151 3.087940 4.120908 4.880258 18 O 4.141808 3.539157 3.538704 4.140860 4.641736 19 O 5.208246 3.998855 3.998553 5.207681 6.099983 6 7 8 9 10 6 C 0.000000 7 H 2.129743 0.000000 8 H 3.441647 5.012964 0.000000 9 H 2.184330 4.305648 2.492790 0.000000 10 H 1.089323 2.492789 4.305649 2.458548 0.000000 11 C 4.218888 4.661722 2.635376 4.571763 5.305925 12 H 4.931192 4.943995 3.716072 5.565033 6.015382 13 C 3.674007 2.635372 4.661721 5.305930 4.571765 14 H 4.606931 3.716064 4.944005 6.015400 5.565039 15 H 4.037901 2.428879 5.614498 5.932922 4.757415 16 H 4.874144 5.614505 2.428887 4.757417 5.932924 17 S 4.880475 4.593294 4.592537 5.809022 5.809356 18 O 4.642199 4.612085 4.610538 5.423819 5.424524 19 O 6.100245 5.585628 5.584672 7.060967 7.061370 11 12 13 14 15 11 C 0.000000 12 H 1.081585 0.000000 13 C 2.949643 2.725236 0.000000 14 H 2.725228 2.121295 1.081584 0.000000 15 H 4.030562 3.751287 1.081054 1.797045 0.000000 16 H 1.081054 1.797046 4.030560 3.751277 5.111379 17 S 2.952251 2.817553 2.952481 2.817451 3.601724 18 O 3.757797 3.948616 3.758420 3.948779 4.284144 19 O 3.463252 2.899916 3.463769 2.900089 4.030546 16 17 18 19 16 H 0.000000 17 S 3.601278 0.000000 18 O 4.283064 1.403669 0.000000 19 O 4.029667 1.406169 2.648458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996565 0.6389414 0.6249298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5868166967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.965543206627E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225148 -0.000008865 -0.000249663 2 6 0.000483189 0.000006857 -0.000700298 3 6 0.000482935 -0.000005939 -0.000700076 4 6 0.000224893 0.000009212 -0.000249881 5 6 -0.000141494 -0.000011923 0.000340741 6 6 -0.000141390 0.000011720 0.000340972 7 1 0.000023017 -0.000001266 -0.000030693 8 1 0.000022987 0.000001301 -0.000030733 9 1 -0.000040138 0.000002344 0.000062533 10 1 -0.000040139 -0.000002399 0.000062575 11 6 0.000701754 0.000054456 -0.001114678 12 1 0.000063111 0.000014193 -0.000094641 13 6 0.000702461 -0.000053127 -0.001115640 14 1 0.000063177 -0.000014072 -0.000094752 15 1 0.000062126 -0.000006953 -0.000114997 16 1 0.000062044 0.000007074 -0.000114881 17 16 -0.001122826 0.000002026 0.001986981 18 8 -0.001336608 -0.000002728 0.001251806 19 8 -0.000294247 -0.000001910 0.000565327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986981 RMS 0.000503812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003514480 at pt 72 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.61777 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879313 1.416371 -0.092984 2 6 0 0.755335 0.744704 -0.767626 3 6 0 0.755062 -0.743742 -0.768306 4 6 0 1.878665 -1.416440 -0.094065 5 6 0 2.885949 -0.729523 0.478064 6 6 0 2.886301 0.728557 0.478588 7 1 0 1.859556 2.506508 -0.087550 8 1 0 1.858380 -2.506571 -0.089418 9 1 0 3.722587 -1.230112 0.963930 10 1 0 3.723209 1.228391 0.964765 11 6 0 -0.216212 -1.473363 -1.344714 12 1 0 -1.044987 -1.057271 -1.901274 13 6 0 -0.215791 1.475210 -1.343160 14 1 0 -1.044846 1.059934 -1.899910 15 1 0 -0.228198 2.556033 -1.329951 16 1 0 -0.229016 -2.554194 -1.332506 17 16 0 -1.941836 -0.000074 0.575809 18 8 0 -1.483527 -0.001438 1.902587 19 8 0 -3.136884 0.000082 -0.165197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472958 0.000000 3 C 2.527071 1.488446 0.000000 4 C 2.832812 2.527073 1.472958 0.000000 5 C 2.438089 2.874822 2.468668 1.346777 0.000000 6 C 1.346777 2.468669 2.874820 2.438088 1.458080 7 H 1.090329 2.187638 3.499637 3.923000 3.441701 8 H 3.923000 3.499638 2.187639 1.090330 2.129750 9 H 3.393906 3.962671 3.470360 2.134038 1.089319 10 H 2.134038 3.470361 3.962668 3.393906 2.184333 11 C 3.782673 2.489329 1.344606 2.440465 3.674128 12 H 4.235605 2.788088 2.149906 3.455828 4.606618 13 C 2.440463 1.344606 2.489329 3.782673 4.218826 14 H 3.455827 2.149905 2.788090 4.235613 4.930322 15 H 2.696390 2.136460 3.488661 4.663349 4.874598 16 H 4.663353 3.488663 2.136462 2.696394 4.038638 17 S 4.129743 3.103908 3.103698 4.129291 4.883560 18 O 4.159469 3.563603 3.563140 4.158508 4.653138 19 O 5.212804 4.008336 4.008024 5.212228 6.100871 6 7 8 9 10 6 C 0.000000 7 H 2.129749 0.000000 8 H 3.441701 5.013080 0.000000 9 H 2.184333 4.305673 2.492821 0.000000 10 H 1.089319 2.492820 4.305674 2.458503 0.000000 11 C 4.218823 4.661400 2.635757 4.571995 5.305865 12 H 4.930310 4.942316 3.716562 5.564982 6.014493 13 C 3.674130 2.635753 4.661398 5.305869 4.571997 14 H 4.606624 3.716554 4.942324 6.014508 5.564988 15 H 4.038637 2.429964 5.614507 5.933420 4.758357 16 H 4.874600 5.614513 2.429971 4.758359 5.933421 17 S 4.883775 4.601475 4.600728 5.809415 5.809745 18 O 4.653608 4.628892 4.627323 5.430869 5.431583 19 O 6.101139 5.590403 5.589429 7.059790 7.060200 11 12 13 14 15 11 C 0.000000 12 H 1.081555 0.000000 13 C 2.948573 2.722594 0.000000 14 H 2.722586 2.117206 1.081554 0.000000 15 H 4.029441 3.748269 1.080975 1.797243 0.000000 16 H 1.080976 1.797243 4.029440 3.748259 5.110228 17 S 2.972670 2.838652 2.972900 2.838555 3.619690 18 O 3.783862 3.971959 3.784510 3.972145 4.308806 19 O 3.477445 2.916846 3.477985 2.917043 4.043512 16 17 18 19 16 H 0.000000 17 S 3.619247 0.000000 18 O 4.307690 1.403705 0.000000 19 O 4.042602 1.406140 2.647512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881997 0.6359387 0.6236798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2799195406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.988145851710E-02 A.U. after 11 cycles NFock= 10 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212151 -0.000010050 -0.000235582 2 6 0.000451715 0.000006221 -0.000651806 3 6 0.000451464 -0.000005356 -0.000651585 4 6 0.000211898 0.000010384 -0.000235753 5 6 -0.000133619 -0.000011867 0.000307548 6 6 -0.000133521 0.000011690 0.000307758 7 1 0.000021826 -0.000001409 -0.000028924 8 1 0.000021794 0.000001443 -0.000028961 9 1 -0.000038050 0.000002309 0.000056669 10 1 -0.000038050 -0.000002359 0.000056706 11 6 0.000649682 0.000044761 -0.001019175 12 1 0.000059208 0.000011534 -0.000088734 13 6 0.000650420 -0.000043522 -0.001020151 14 1 0.000059276 -0.000011422 -0.000088845 15 1 0.000057157 -0.000005614 -0.000103144 16 1 0.000057068 0.000005727 -0.000103026 17 16 -0.001025536 0.000002212 0.001843015 18 8 -0.001274229 -0.000002747 0.001169229 19 8 -0.000260654 -0.000001935 0.000514761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843015 RMS 0.000467303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003768456 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.86206 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881732 1.416413 -0.095926 2 6 0 0.760756 0.744715 -0.775541 3 6 0 0.760479 -0.743743 -0.776218 4 6 0 1.881080 -1.416477 -0.097009 5 6 0 2.884504 -0.729540 0.481822 6 6 0 2.884857 0.728571 0.482349 7 1 0 1.862611 2.506560 -0.091769 8 1 0 1.861430 -2.506618 -0.093642 9 1 0 3.718249 -1.230095 0.972659 10 1 0 3.718873 1.228367 0.973500 11 6 0 -0.208379 -1.472890 -1.357062 12 1 0 -1.036543 -1.055445 -1.913464 13 6 0 -0.207950 1.474752 -1.355520 14 1 0 -1.036392 1.058123 -1.912117 15 1 0 -0.220037 2.555531 -1.344601 16 1 0 -0.220869 -2.553675 -1.347138 17 16 0 -1.946487 -0.000063 0.584129 18 8 0 -1.495190 -0.001464 1.913360 19 8 0 -3.139203 0.000064 -0.160601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472970 0.000000 3 C 2.527108 1.488458 0.000000 4 C 2.832890 2.527110 1.472971 0.000000 5 C 2.438126 2.874838 2.468673 1.346769 0.000000 6 C 1.346769 2.468674 2.874836 2.438126 1.458111 7 H 1.090323 2.187630 3.499662 3.923084 3.441746 8 H 3.923084 3.499663 2.187632 1.090323 2.129753 9 H 3.393917 3.962682 3.470377 2.134038 1.089315 10 H 2.134038 3.470377 3.962679 3.393917 2.184335 11 C 3.782473 2.489008 1.344515 2.440647 3.674233 12 H 4.234366 2.786706 2.149367 3.455775 4.606324 13 C 2.440645 1.344515 2.489008 3.782473 4.218767 14 H 3.455773 2.149366 2.786707 4.234372 4.929514 15 H 2.697075 2.136549 3.488507 4.663478 4.875007 16 H 4.663482 3.488508 2.136551 2.697078 4.039295 17 S 4.138132 3.119706 3.119499 4.137686 4.886827 18 O 4.177464 3.588351 3.587876 4.176487 4.664881 19 O 5.217280 4.017753 4.017431 5.216691 6.101645 6 7 8 9 10 6 C 0.000000 7 H 2.129752 0.000000 8 H 3.441747 5.013179 0.000000 9 H 2.184335 4.305693 2.492847 0.000000 10 H 1.089315 2.492846 4.305694 2.458463 0.000000 11 C 4.218765 4.661115 2.636083 4.572194 5.305810 12 H 4.929505 4.940805 3.716975 5.564914 6.013680 13 C 3.674235 2.636080 4.661113 5.305813 4.572196 14 H 4.606329 3.716969 4.940810 6.013692 5.564918 15 H 4.039294 2.430927 5.614514 5.933866 4.759198 16 H 4.875008 5.614519 2.430933 4.759199 5.933867 17 S 4.887039 4.609688 4.608951 5.809748 5.810073 18 O 4.665357 4.646025 4.644433 5.438235 5.438959 19 O 6.101918 5.595123 5.594128 7.058485 7.058903 11 12 13 14 15 11 C 0.000000 12 H 1.081526 0.000000 13 C 2.947642 2.720251 0.000000 14 H 2.720242 2.113569 1.081525 0.000000 15 H 4.028457 3.745589 1.080902 1.797426 0.000000 16 H 1.080903 1.797427 4.028456 3.745580 5.109207 17 S 2.993069 2.860036 2.993298 2.859944 3.637539 18 O 3.810070 3.995725 3.810745 3.995935 4.333422 19 O 3.491538 2.933906 3.492103 2.934129 4.056328 16 17 18 19 16 H 0.000000 17 S 3.637099 0.000000 18 O 4.332265 1.403753 0.000000 19 O 4.055382 1.406127 2.646524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768723 0.6329428 0.6224084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9737943725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100911849067E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198905 -0.000010793 -0.000220330 2 6 0.000421883 0.000005818 -0.000605467 3 6 0.000421632 -0.000004992 -0.000605232 4 6 0.000198653 0.000011112 -0.000220467 5 6 -0.000124093 -0.000011588 0.000275434 6 6 -0.000123996 0.000011433 0.000275620 7 1 0.000020464 -0.000001485 -0.000026854 8 1 0.000020427 0.000001517 -0.000026885 9 1 -0.000035708 0.000002248 0.000051046 10 1 -0.000035707 -0.000002293 0.000051077 11 6 0.000604370 0.000036928 -0.000936078 12 1 0.000055836 0.000009379 -0.000083462 13 6 0.000605133 -0.000035774 -0.000937068 14 1 0.000055912 -0.000009273 -0.000083577 15 1 0.000052935 -0.000004557 -0.000093184 16 1 0.000052842 0.000004660 -0.000093061 17 16 -0.000948241 0.000002393 0.001720185 18 8 -0.001212437 -0.000002772 0.001093485 19 8 -0.000228807 -0.000001961 0.000464819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720185 RMS 0.000434926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003989959 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.10635 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.884157 1.416448 -0.098879 2 6 0 0.766196 0.744725 -0.783442 3 6 0 0.765915 -0.743742 -0.784116 4 6 0 1.883502 -1.416507 -0.099964 5 6 0 2.883084 -0.729555 0.485440 6 6 0 2.883439 0.728584 0.485970 7 1 0 1.865671 2.506604 -0.095959 8 1 0 1.864484 -2.506657 -0.097837 9 1 0 3.713948 -1.230081 0.981160 10 1 0 3.714573 1.228346 0.982007 11 6 0 -0.200533 -1.472478 -1.369285 12 1 0 -1.027973 -1.053819 -1.925801 13 6 0 -0.200093 1.474355 -1.367757 14 1 0 -1.027810 1.056513 -1.924472 15 1 0 -0.211890 2.555089 -1.358877 16 1 0 -0.212737 -2.553215 -1.361395 17 16 0 -1.951137 -0.000050 0.592490 18 8 0 -1.507106 -0.001492 1.924222 19 8 0 -3.141390 0.000044 -0.156161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472982 0.000000 3 C 2.527139 1.488467 0.000000 4 C 2.832955 2.527141 1.472983 0.000000 5 C 2.438157 2.874853 2.468680 1.346762 0.000000 6 C 1.346762 2.468681 2.874851 2.438157 1.458139 7 H 1.090317 2.187623 3.499681 3.923154 3.441784 8 H 3.923154 3.499682 2.187625 1.090317 2.129754 9 H 3.393926 3.962691 3.470393 2.134038 1.089311 10 H 2.134038 3.470393 3.962689 3.393925 2.184336 11 C 3.782295 2.488727 1.344433 2.440801 3.674321 12 H 4.233244 2.785459 2.148866 3.455706 4.606039 13 C 2.440800 1.344433 2.488727 3.782295 4.218714 14 H 3.455705 2.148864 2.785458 4.233249 4.928773 15 H 2.697686 2.136632 3.488372 4.663594 4.875372 16 H 4.663597 3.488373 2.136634 2.697689 4.039882 17 S 4.146558 3.135566 3.135362 4.146118 4.890126 18 O 4.195731 3.613334 3.612846 4.194737 4.676958 19 O 5.221648 4.027065 4.026732 5.221045 6.102315 6 7 8 9 10 6 C 0.000000 7 H 2.129753 0.000000 8 H 3.441784 5.013261 0.000000 9 H 2.184337 4.305709 2.492869 0.000000 10 H 1.089311 2.492868 4.305709 2.458427 0.000000 11 C 4.218711 4.660864 2.636362 4.572364 5.305759 12 H 4.928766 4.939444 3.717324 5.564827 6.012932 13 C 3.674323 2.636359 4.660862 5.305762 4.572365 14 H 4.606043 3.717318 4.939447 6.012942 5.564830 15 H 4.039881 2.431783 5.614519 5.934264 4.759947 16 H 4.875373 5.614524 2.431788 4.759947 5.934265 17 S 4.890335 4.617932 4.617206 5.810097 5.810417 18 O 4.677442 4.663400 4.661780 5.445934 5.446669 19 O 6.102594 5.599743 5.598725 7.057079 7.057505 11 12 13 14 15 11 C 0.000000 12 H 1.081499 0.000000 13 C 2.946834 2.718173 0.000000 14 H 2.718164 2.110332 1.081498 0.000000 15 H 4.027596 3.743209 1.080835 1.797597 0.000000 16 H 1.080835 1.797597 4.027596 3.743199 5.108305 17 S 3.013506 2.881744 3.013734 2.881659 3.655345 18 O 3.836420 4.019905 3.837126 4.020143 4.358031 19 O 3.505514 2.951065 3.506107 2.951317 4.068999 16 17 18 19 16 H 0.000000 17 S 3.654908 0.000000 18 O 4.356829 1.403807 0.000000 19 O 4.068013 1.406122 2.645540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656792 0.6299506 0.6211130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6684750998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.102863108337E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185912 -0.000011170 -0.000205012 2 6 0.000394051 0.000005578 -0.000562013 3 6 0.000393798 -0.000004798 -0.000561763 4 6 0.000185656 0.000011473 -0.000205115 5 6 -0.000113645 -0.000011122 0.000245203 6 6 -0.000113548 0.000010993 0.000245362 7 1 0.000019029 -0.000001501 -0.000024673 8 1 0.000018996 0.000001531 -0.000024697 9 1 -0.000033234 0.000002168 0.000045783 10 1 -0.000033233 -0.000002207 0.000045811 11 6 0.000564781 0.000030681 -0.000863525 12 1 0.000052916 0.000007634 -0.000078732 13 6 0.000565573 -0.000029602 -0.000864528 14 1 0.000052992 -0.000007532 -0.000078845 15 1 0.000049311 -0.000003724 -0.000084739 16 1 0.000049215 0.000003818 -0.000084618 17 16 -0.000886158 0.000002578 0.001614246 18 8 -0.001153178 -0.000002806 0.001024592 19 8 -0.000199234 -0.000001991 0.000417265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614246 RMS 0.000406215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004163865 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.35065 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886582 1.416476 -0.101823 2 6 0 0.771642 0.744733 -0.791303 3 6 0 0.771357 -0.743739 -0.791973 4 6 0 1.885922 -1.416531 -0.102909 5 6 0 2.881711 -0.729568 0.488895 6 6 0 2.882067 0.728595 0.489427 7 1 0 1.868710 2.506640 -0.100073 8 1 0 1.867517 -2.506687 -0.101954 9 1 0 3.709721 -1.230068 0.989384 10 1 0 3.710347 1.228326 0.990236 11 6 0 -0.192664 -1.472120 -1.381400 12 1 0 -1.019265 -1.052370 -1.938289 13 6 0 -0.192213 1.474014 -1.379887 14 1 0 -1.019089 1.055080 -1.936981 15 1 0 -0.203737 2.554700 -1.372835 16 1 0 -0.204600 -2.552809 -1.375332 17 16 0 -1.955814 -0.000035 0.600911 18 8 0 -1.519247 -0.001523 1.935166 19 8 0 -3.143435 0.000022 -0.151906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472994 0.000000 3 C 2.527165 1.488472 0.000000 4 C 2.833007 2.527166 1.472995 0.000000 5 C 2.438182 2.874867 2.468688 1.346754 0.000000 6 C 1.346755 2.468688 2.874865 2.438182 1.458163 7 H 1.090312 2.187618 3.499696 3.923209 3.441815 8 H 3.923209 3.499697 2.187620 1.090312 2.129753 9 H 3.393931 3.962700 3.470408 2.134037 1.089307 10 H 2.134037 3.470408 3.962698 3.393930 2.184337 11 C 3.782138 2.488481 1.344358 2.440932 3.674394 12 H 4.232228 2.784332 2.148400 3.455625 4.605762 13 C 2.440931 1.344358 2.488481 3.782138 4.218664 14 H 3.455623 2.148397 2.784330 4.232230 4.928092 15 H 2.698232 2.136709 3.488253 4.663697 4.875700 16 H 4.663699 3.488255 2.136711 2.698235 4.040405 17 S 4.155038 3.151501 3.151299 4.154607 4.893507 18 O 4.214227 3.638503 3.637999 4.213214 4.689369 19 O 5.225889 4.036242 4.035897 5.225271 6.102894 6 7 8 9 10 6 C 0.000000 7 H 2.129752 0.000000 8 H 3.441816 5.013327 0.000000 9 H 2.184337 4.305720 2.492888 0.000000 10 H 1.089307 2.492887 4.305720 2.458394 0.000000 11 C 4.218662 4.660643 2.636599 4.572506 5.305710 12 H 4.928086 4.938217 3.717617 5.564724 6.012243 13 C 3.674395 2.636597 4.660642 5.305713 4.572507 14 H 4.605764 3.717612 4.938219 6.012251 5.564727 15 H 4.040404 2.432544 5.614524 5.934619 4.760612 16 H 4.875700 5.614528 2.432548 4.760613 5.934620 17 S 4.893713 4.626206 4.625493 5.810523 5.810837 18 O 4.689861 4.680953 4.679303 5.453983 5.454730 19 O 6.103179 5.604232 5.603189 7.055594 7.056029 11 12 13 14 15 11 C 0.000000 12 H 1.081474 0.000000 13 C 2.946134 2.716329 0.000000 14 H 2.716320 2.107450 1.081473 0.000000 15 H 4.026845 3.741093 1.080771 1.797754 0.000000 16 H 1.080772 1.797754 4.026845 3.741084 5.107510 17 S 3.034022 2.903802 3.034249 2.903724 3.673162 18 O 3.862911 4.044492 3.863651 4.044760 4.382660 19 O 3.519362 2.968297 3.519985 2.968582 4.081528 16 17 18 19 16 H 0.000000 17 S 3.672729 0.000000 18 O 4.381410 1.403862 0.000000 19 O 4.080498 1.406121 2.644590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546264 0.6269600 0.6197912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3640021724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.104684010678E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173540 -0.000011265 -0.000190302 2 6 0.000368467 0.000005452 -0.000521999 3 6 0.000368213 -0.000004711 -0.000521735 4 6 0.000173281 0.000011552 -0.000190372 5 6 -0.000102866 -0.000010532 0.000217329 6 6 -0.000102769 0.000010425 0.000217466 7 1 0.000017610 -0.000001474 -0.000022529 8 1 0.000017576 0.000001501 -0.000022547 9 1 -0.000030747 0.000002072 0.000040970 10 1 -0.000030746 -0.000002108 0.000040995 11 6 0.000530046 0.000025725 -0.000799922 12 1 0.000050378 0.000006220 -0.000074461 13 6 0.000530861 -0.000024714 -0.000800936 14 1 0.000050457 -0.000006121 -0.000074574 15 1 0.000046176 -0.000003063 -0.000077532 16 1 0.000046076 0.000003150 -0.000077408 17 16 -0.000835497 0.000002775 0.001521892 18 8 -0.001097831 -0.000002853 0.000962289 19 8 -0.000172223 -0.000002032 0.000373378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521892 RMS 0.000380771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004292586 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.59494 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.888999 1.416499 -0.104743 2 6 0 0.777088 0.744739 -0.799106 3 6 0 0.776799 -0.743735 -0.799773 4 6 0 1.888335 -1.416549 -0.105830 5 6 0 2.880401 -0.729579 0.492171 6 6 0 2.880759 0.728605 0.492704 7 1 0 1.871711 2.506668 -0.104079 8 1 0 1.870512 -2.506710 -0.105964 9 1 0 3.705596 -1.230057 0.997300 10 1 0 3.706225 1.228307 0.998157 11 6 0 -0.184766 -1.471811 -1.393417 12 1 0 -1.010416 -1.051078 -1.950929 13 6 0 -0.184303 1.473720 -1.391920 14 1 0 -1.010227 1.053805 -1.949641 15 1 0 -0.195567 2.554359 -1.386516 16 1 0 -0.196449 -2.552451 -1.388991 17 16 0 -1.960539 -0.000019 0.609401 18 8 0 -1.531595 -0.001557 1.946180 19 8 0 -3.145333 -0.000002 -0.147854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473006 0.000000 3 C 2.527185 1.488475 0.000000 4 C 2.833048 2.527186 1.473006 0.000000 5 C 2.438203 2.874880 2.468696 1.346747 0.000000 6 C 1.346747 2.468697 2.874879 2.438203 1.458184 7 H 1.090306 2.187614 3.499706 3.923253 3.441840 8 H 3.923253 3.499707 2.187615 1.090307 2.129751 9 H 3.393933 3.962708 3.470422 2.134037 1.089302 10 H 2.134037 3.470423 3.962706 3.393932 2.184336 11 C 3.781998 2.488265 1.344290 2.441041 3.674452 12 H 4.231305 2.783312 2.147966 3.455535 4.605492 13 C 2.441040 1.344289 2.488265 3.781998 4.218618 14 H 3.455533 2.147963 2.783309 4.231306 4.927463 15 H 2.698720 2.136781 3.488150 4.663789 4.875992 16 H 4.663791 3.488152 2.136783 2.698722 4.040871 17 S 4.163588 3.167516 3.167318 4.163165 4.897009 18 O 4.232922 3.663819 3.663300 4.231888 4.702113 19 O 5.229993 4.045263 4.044905 5.229358 6.103391 6 7 8 9 10 6 C 0.000000 7 H 2.129750 0.000000 8 H 3.441841 5.013379 0.000000 9 H 2.184337 4.305726 2.492904 0.000000 10 H 1.089302 2.492904 4.305727 2.458364 0.000000 11 C 4.218616 4.660448 2.636801 4.572624 5.305664 12 H 4.927459 4.937111 3.717863 5.564608 6.011606 13 C 3.674453 2.636799 4.660447 5.305666 4.572625 14 H 4.605494 3.717859 4.937111 6.011611 5.564609 15 H 4.040870 2.433220 5.614528 5.934936 4.761204 16 H 4.875993 5.614532 2.433223 4.761204 5.934936 17 S 4.897210 4.634509 4.633811 5.811071 5.811379 18 O 4.702615 4.698643 4.696959 5.462395 5.463155 19 O 6.103684 5.608568 5.607499 7.054051 7.054497 11 12 13 14 15 11 C 0.000000 12 H 1.081450 0.000000 13 C 2.945531 2.714693 0.000000 14 H 2.714683 2.104883 1.081449 0.000000 15 H 4.026191 3.739213 1.080712 1.797900 0.000000 16 H 1.080713 1.797899 4.026191 3.739204 5.106812 17 S 3.054640 2.926217 3.054866 2.926147 3.691024 18 O 3.889538 4.069469 3.890315 4.069771 4.407328 19 O 3.533073 2.985583 3.533731 2.985904 4.093918 16 17 18 19 16 H 0.000000 17 S 3.690596 0.000000 18 O 4.406023 1.403913 0.000000 19 O 4.092839 1.406120 2.643696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437212 0.6239695 0.6184410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0604325066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106388934954E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162082 -0.000011153 -0.000176705 2 6 0.000345238 0.000005400 -0.000485667 3 6 0.000344983 -0.000004695 -0.000485389 4 6 0.000161819 0.000011426 -0.000176744 5 6 -0.000092251 -0.000009861 0.000192114 6 6 -0.000092155 0.000009772 0.000192231 7 1 0.000016259 -0.000001418 -0.000020513 8 1 0.000016225 0.000001444 -0.000020527 9 1 -0.000028338 0.000001969 0.000036646 10 1 -0.000028336 -0.000002001 0.000036667 11 6 0.000499460 0.000021802 -0.000743979 12 1 0.000048155 0.000005073 -0.000070574 13 6 0.000500296 -0.000020853 -0.000745006 14 1 0.000048236 -0.000004979 -0.000070687 15 1 0.000043438 -0.000002540 -0.000071335 16 1 0.000043335 0.000002620 -0.000071210 17 16 -0.000793311 0.000002982 0.001440539 18 8 -0.001047203 -0.000002910 0.000906221 19 8 -0.000147934 -0.000002081 0.000333918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440539 RMS 0.000358242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004379255 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.83923 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.891407 1.416516 -0.107631 2 6 0 0.782530 0.744744 -0.806840 3 6 0 0.782235 -0.743730 -0.807502 4 6 0 1.890739 -1.416562 -0.108718 5 6 0 2.879166 -0.729589 0.495261 6 6 0 2.879525 0.728613 0.495795 7 1 0 1.874664 2.506689 -0.107961 8 1 0 1.873458 -2.506727 -0.109849 9 1 0 3.701594 -1.230046 1.004892 10 1 0 3.702224 1.228290 1.005754 11 6 0 -0.176837 -1.471543 -1.405342 12 1 0 -1.001427 -1.049925 -1.963711 13 6 0 -0.176361 1.473468 -1.403862 14 1 0 -1.001222 1.052669 -1.962446 15 1 0 -0.187376 2.554061 -1.399950 16 1 0 -0.188277 -2.552136 -1.402399 17 16 0 -1.965323 0.000001 0.617965 18 8 0 -1.544139 -0.001593 1.957257 19 8 0 -3.147083 -0.000028 -0.144009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473018 0.000000 3 C 2.527201 1.488474 0.000000 4 C 2.833079 2.527202 1.473018 0.000000 5 C 2.438220 2.874893 2.468706 1.346740 0.000000 6 C 1.346740 2.468706 2.874891 2.438219 1.458203 7 H 1.090302 2.187610 3.499711 3.923285 3.441860 8 H 3.923285 3.499712 2.187612 1.090302 2.129747 9 H 3.393932 3.962715 3.470436 2.134036 1.089297 10 H 2.134037 3.470437 3.962713 3.393932 2.184335 11 C 3.781875 2.488076 1.344227 2.441132 3.674499 12 H 4.230468 2.782390 2.147563 3.455437 4.605232 13 C 2.441132 1.344226 2.488075 3.781875 4.218575 14 H 3.455435 2.147560 2.782385 4.230467 4.926884 15 H 2.699154 2.136849 3.488060 4.663871 4.876255 16 H 4.663873 3.488062 2.136850 2.699156 4.041286 17 S 4.172214 3.183615 3.183420 4.171802 4.900656 18 O 4.251797 3.689260 3.688723 4.250739 4.715192 19 O 5.233957 4.054120 4.053746 5.233304 6.103819 6 7 8 9 10 6 C 0.000000 7 H 2.129747 0.000000 8 H 3.441860 5.013417 0.000000 9 H 2.184336 4.305729 2.492918 0.000000 10 H 1.089297 2.492918 4.305730 2.458337 0.000000 11 C 4.218573 4.660278 2.636971 4.572721 5.305620 12 H 4.926881 4.936113 3.718069 5.564482 6.011017 13 C 3.674499 2.636970 4.660277 5.305621 4.572722 14 H 4.605232 3.718066 4.936112 6.011020 5.564482 15 H 4.041285 2.433821 5.614532 5.935218 4.761729 16 H 4.876255 5.614535 2.433824 4.761729 5.935219 17 S 4.900852 4.642839 4.642158 5.811770 5.812071 18 O 4.715705 4.716442 4.714721 5.471180 5.471955 19 O 6.104120 5.612743 5.611643 7.052468 7.052924 11 12 13 14 15 11 C 0.000000 12 H 1.081428 0.000000 13 C 2.945012 2.713241 0.000000 14 H 2.713232 2.102595 1.081427 0.000000 15 H 4.025622 3.737542 1.080656 1.798034 0.000000 16 H 1.080657 1.798033 4.025622 3.737533 5.106197 17 S 3.075369 2.948981 3.075594 2.948919 3.708949 18 O 3.916292 4.094817 3.917110 4.095156 4.432044 19 O 3.546644 3.002905 3.547339 3.003265 4.106169 16 17 18 19 16 H 0.000000 17 S 3.708526 0.000000 18 O 4.430680 1.403960 0.000000 19 O 4.105038 1.406116 2.642869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329713 0.6209782 0.6170606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7578428254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.107990994810E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151708 -0.000010902 -0.000164467 2 6 0.000324363 0.000005396 -0.000453047 3 6 0.000324107 -0.000004724 -0.000452756 4 6 0.000151441 0.000011163 -0.000164476 5 6 -0.000082167 -0.000009174 0.000169660 6 6 -0.000082071 0.000009102 0.000169756 7 1 0.000015021 -0.000001345 -0.000018693 8 1 0.000014985 0.000001370 -0.000018702 9 1 -0.000026063 0.000001863 0.000032810 10 1 -0.000026061 -0.000001892 0.000032829 11 6 0.000472421 0.000018712 -0.000694656 12 1 0.000046202 0.000004139 -0.000067012 13 6 0.000473282 -0.000017817 -0.000695699 14 1 0.000046285 -0.000004049 -0.000067125 15 1 0.000041030 -0.000002120 -0.000065963 16 1 0.000040925 0.000002195 -0.000065837 17 16 -0.000757410 0.000003209 0.001368320 18 8 -0.001001621 -0.000002980 0.000855866 19 8 -0.000126376 -0.000002144 0.000299194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368320 RMS 0.000338307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004435714 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.08352 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893807 1.416530 -0.110483 2 6 0 0.787964 0.744748 -0.814498 3 6 0 0.787664 -0.743723 -0.815155 4 6 0 1.893134 -1.416571 -0.111571 5 6 0 2.878013 -0.729598 0.498162 6 6 0 2.878373 0.728621 0.498698 7 1 0 1.877566 2.506705 -0.111715 8 1 0 1.876352 -2.506737 -0.113605 9 1 0 3.697725 -1.230037 1.012157 10 1 0 3.698357 1.228274 1.013024 11 6 0 -0.168879 -1.471312 -1.417177 12 1 0 -0.992303 -1.048897 -1.976622 13 6 0 -0.168388 1.473253 -1.415716 14 1 0 -0.992082 1.051658 -1.975381 15 1 0 -0.179161 2.553800 -1.413155 16 1 0 -0.180083 -2.551858 -1.415577 17 16 0 -1.970172 0.000023 0.626599 18 8 0 -1.556872 -0.001633 1.968389 19 8 0 -3.148690 -0.000056 -0.140368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473029 0.000000 3 C 2.527213 1.488471 0.000000 4 C 2.833101 2.527213 1.473030 0.000000 5 C 2.438232 2.874905 2.468716 1.346734 0.000000 6 C 1.346734 2.468716 2.874904 2.438232 1.458219 7 H 1.090297 2.187608 3.499713 3.923307 3.441875 8 H 3.923307 3.499714 2.187609 1.090298 2.129743 9 H 3.393929 3.962721 3.470450 2.134036 1.089292 10 H 2.134037 3.470450 3.962719 3.393929 2.184334 11 C 3.781765 2.487909 1.344169 2.441208 3.674535 12 H 4.229708 2.781554 2.147189 3.455336 4.604981 13 C 2.441208 1.344169 2.487909 3.781765 4.218535 14 H 3.455333 2.147186 2.781549 4.229706 4.926350 15 H 2.699543 2.136911 3.487981 4.663944 4.876489 16 H 4.663946 3.487983 2.136913 2.699544 4.041655 17 S 4.180922 3.199795 3.199605 4.180522 4.904461 18 O 4.270840 3.714808 3.714251 4.269757 4.728604 19 O 5.237784 4.062810 4.062421 5.237111 6.104187 6 7 8 9 10 6 C 0.000000 7 H 2.129743 0.000000 8 H 3.441875 5.013443 0.000000 9 H 2.184334 4.305729 2.492931 0.000000 10 H 1.089292 2.492931 4.305730 2.458311 0.000000 11 C 4.218534 4.660127 2.637115 4.572800 5.305578 12 H 4.926349 4.935213 3.718241 5.564349 6.010473 13 C 3.674536 2.637114 4.660126 5.305579 4.572801 14 H 4.604981 3.718238 4.935211 6.010475 5.564349 15 H 4.041655 2.434356 5.614535 5.935470 4.762196 16 H 4.876489 5.614538 2.434357 4.762195 5.935470 17 S 4.904651 4.651199 4.650537 5.812637 5.812929 18 O 4.729129 4.734338 4.732575 5.480341 5.481134 19 O 6.104496 5.616754 5.615623 7.050856 7.051324 11 12 13 14 15 11 C 0.000000 12 H 1.081407 0.000000 13 C 2.944565 2.711953 0.000000 14 H 2.711943 2.100555 1.081406 0.000000 15 H 4.025127 3.736057 1.080604 1.798157 0.000000 16 H 1.080605 1.798156 4.025127 3.736047 5.105658 17 S 3.096208 2.972073 3.096431 2.972020 3.726942 18 O 3.943163 4.120511 3.944026 4.120890 4.456811 19 O 3.560072 3.020248 3.560808 3.020652 4.118285 16 17 18 19 16 H 0.000000 17 S 3.726526 0.000000 18 O 4.455381 1.404001 0.000000 19 O 4.117096 1.406110 2.642110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223843 0.6179858 0.6156490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4563246679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.109502019699E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-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 0.000142493 -0.000010574 -0.000153686 2 6 0.000305757 0.000005416 -0.000424011 3 6 0.000305499 -0.000004774 -0.000423697 4 6 0.000142219 0.000010823 -0.000153679 5 6 -0.000072857 -0.000008506 0.000149908 6 6 -0.000072759 0.000008451 0.000149984 7 1 0.000013908 -0.000001267 -0.000017084 8 1 0.000013875 0.000001290 -0.000017091 9 1 -0.000023967 0.000001759 0.000029445 10 1 -0.000023965 -0.000001785 0.000029461 11 6 0.000448445 0.000016276 -0.000651064 12 1 0.000044468 0.000003379 -0.000063728 13 6 0.000449325 -0.000015434 -0.000652115 14 1 0.000044555 -0.000003293 -0.000063844 15 1 0.000038895 -0.000001783 -0.000061282 16 1 0.000038788 0.000001851 -0.000061154 17 16 -0.000726221 0.000003457 0.001303783 18 8 -0.000961017 -0.000003066 0.000810695 19 8 -0.000107443 -0.000002222 0.000269158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303783 RMS 0.000320665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004474003 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.32782 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.896199 1.416539 -0.113303 2 6 0 0.793390 0.744751 -0.822078 3 6 0 0.793085 -0.743714 -0.822730 4 6 0 1.895521 -1.416576 -0.114390 5 6 0 2.876944 -0.729606 0.500880 6 6 0 2.877307 0.728628 0.501418 7 1 0 1.880418 2.506716 -0.115346 8 1 0 1.879196 -2.506743 -0.117236 9 1 0 3.693994 -1.230028 1.019102 10 1 0 3.694629 1.228259 1.019973 11 6 0 -0.160893 -1.471112 -1.428921 12 1 0 -0.983053 -1.047978 -1.989643 13 6 0 -0.160387 1.473069 -1.427480 14 1 0 -0.982814 1.050758 -1.988428 15 1 0 -0.170925 2.553572 -1.426145 16 1 0 -0.171871 -2.551613 -1.428539 17 16 0 -1.975085 0.000047 0.635299 18 8 0 -1.569789 -0.001676 1.979567 19 8 0 -3.150159 -0.000088 -0.136918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473041 0.000000 3 C 2.527220 1.488465 0.000000 4 C 2.833115 2.527221 1.473042 0.000000 5 C 2.438242 2.874917 2.468727 1.346728 0.000000 6 C 1.346728 2.468727 2.874915 2.438241 1.458234 7 H 1.090293 2.187606 3.499712 3.923321 3.441886 8 H 3.923321 3.499713 2.187608 1.090293 2.129738 9 H 3.393925 3.962727 3.470464 2.134037 1.089287 10 H 2.134037 3.470464 3.962725 3.393924 2.184331 11 C 3.781667 2.487763 1.344116 2.441271 3.674564 12 H 4.229018 2.780798 2.146842 3.455232 4.604742 13 C 2.441271 1.344116 2.487762 3.781667 4.218499 14 H 3.455229 2.146838 2.780791 4.229015 4.925859 15 H 2.699889 2.136968 3.487911 4.664008 4.876699 16 H 4.664010 3.487913 2.136970 2.699890 4.041985 17 S 4.189713 3.216051 3.215867 4.189325 4.908427 18 O 4.290048 3.740452 3.739875 4.288936 4.742345 19 O 5.241481 4.071340 4.070933 5.240786 6.104503 6 7 8 9 10 6 C 0.000000 7 H 2.129738 0.000000 8 H 3.441886 5.013459 0.000000 9 H 2.184332 4.305727 2.492942 0.000000 10 H 1.089287 2.492942 4.305727 2.458287 0.000000 11 C 4.218497 4.659994 2.637235 4.572865 5.305538 12 H 4.925860 4.934400 3.718383 5.564213 6.009972 13 C 3.674564 2.637235 4.659993 5.305540 4.572866 14 H 4.604741 3.718380 4.934397 6.009972 5.564212 15 H 4.041985 2.434830 5.614537 5.935694 4.762610 16 H 4.876699 5.614539 2.434831 4.762610 5.935694 17 S 4.908611 4.659587 4.658947 5.813678 5.813960 18 O 4.742882 4.752327 4.750520 5.489878 5.490688 19 O 6.104822 5.620608 5.619441 7.049225 7.049706 11 12 13 14 15 11 C 0.000000 12 H 1.081388 0.000000 13 C 2.944181 2.710809 0.000000 14 H 2.710799 2.098736 1.081386 0.000000 15 H 4.024697 3.734735 1.080555 1.798270 0.000000 16 H 1.080556 1.798269 4.024698 3.734726 5.105185 17 S 3.117147 2.995465 3.117367 2.995420 3.745001 18 O 3.970141 4.146521 3.971052 4.146944 4.481628 19 O 3.573359 3.037600 3.574140 3.038051 4.130268 16 17 18 19 16 H 0.000000 17 S 3.744593 0.000000 18 O 4.480127 1.404038 0.000000 19 O 4.129015 1.406101 2.641417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119674 0.6149932 0.6142048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1559802901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.110932539055E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134376 -0.000010202 -0.000144282 2 6 0.000289284 0.000005441 -0.000398315 3 6 0.000289027 -0.000004820 -0.000397999 4 6 0.000134104 0.000010440 -0.000144242 5 6 -0.000064422 -0.000007882 0.000132657 6 6 -0.000064327 0.000007837 0.000132718 7 1 0.000012939 -0.000001191 -0.000015700 8 1 0.000012902 0.000001212 -0.000015703 9 1 -0.000022082 0.000001661 0.000026519 10 1 -0.000022079 -0.000001684 0.000026533 11 6 0.000427085 0.000014356 -0.000612415 12 1 0.000042920 0.000002762 -0.000060698 13 6 0.000427990 -0.000013562 -0.000613491 14 1 0.000043011 -0.000002679 -0.000060812 15 1 0.000036995 -0.000001512 -0.000057189 16 1 0.000036885 0.000001575 -0.000057057 17 16 -0.000698679 0.000003726 0.001245866 18 8 -0.000925026 -0.000003168 0.000770114 19 8 -0.000090904 -0.000002310 0.000243495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245866 RMS 0.000305030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004508283 at pt 71 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.57211 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898587 1.416545 -0.116092 2 6 0 0.798810 0.744752 -0.829583 3 6 0 0.798499 -0.743705 -0.830229 4 6 0 1.897903 -1.416577 -0.117179 5 6 0 2.875961 -0.729613 0.503422 6 6 0 2.876325 0.728633 0.503961 7 1 0 1.883224 2.506722 -0.118863 8 1 0 1.881993 -2.506744 -0.120754 9 1 0 3.690400 -1.230020 1.025741 10 1 0 3.691037 1.228245 1.026616 11 6 0 -0.152884 -1.470939 -1.440573 12 1 0 -0.973688 -1.047157 -2.002755 13 6 0 -0.152361 1.472912 -1.439154 14 1 0 -0.973430 1.049954 -2.001568 15 1 0 -0.162674 2.553372 -1.438932 16 1 0 -0.163645 -2.551396 -1.441295 17 16 0 -1.980060 0.000076 0.644058 18 8 0 -1.582888 -0.001724 1.990782 19 8 0 -3.151498 -0.000122 -0.133645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473053 0.000000 3 C 2.527225 1.488457 0.000000 4 C 2.833123 2.527226 1.473054 0.000000 5 C 2.438248 2.874928 2.468739 1.346723 0.000000 6 C 1.346723 2.468739 2.874927 2.438248 1.458247 7 H 1.090288 2.187605 3.499707 3.923327 3.441894 8 H 3.923328 3.499708 2.187607 1.090289 2.129733 9 H 3.393919 3.962732 3.470478 2.134037 1.089282 10 H 2.134038 3.470478 3.962731 3.393918 2.184328 11 C 3.781580 2.487633 1.344068 2.441323 3.674586 12 H 4.228391 2.780112 2.146520 3.455128 4.604515 13 C 2.441323 1.344068 2.487632 3.781580 4.218465 14 H 3.455125 2.146516 2.780104 4.228386 4.925408 15 H 2.700199 2.137022 3.487849 4.664065 4.876887 16 H 4.664067 3.487851 2.137023 2.700199 4.042279 17 S 4.198585 3.232380 3.232201 4.198213 4.912552 18 O 4.309416 3.766187 3.765586 4.308273 4.756405 19 O 5.245056 4.079718 4.079292 5.244337 6.104774 6 7 8 9 10 6 C 0.000000 7 H 2.129732 0.000000 8 H 3.441894 5.013467 0.000000 9 H 2.184329 4.305722 2.492952 0.000000 10 H 1.089282 2.492953 4.305722 2.458265 0.000000 11 C 4.218464 4.659876 2.637336 4.572918 5.305502 12 H 4.925410 4.933666 3.718500 5.564077 6.009510 13 C 3.674587 2.637336 4.659875 5.305503 4.572919 14 H 4.604513 3.718497 4.933660 6.009508 5.564075 15 H 4.042279 2.435253 5.614538 5.935895 4.762979 16 H 4.876887 5.614540 2.435253 4.762978 5.935894 17 S 4.912729 4.668007 4.667391 5.814889 5.815161 18 O 4.756957 4.770412 4.768555 5.499780 5.500611 19 O 6.105103 5.624314 5.623109 7.047581 7.048076 11 12 13 14 15 11 C 0.000000 12 H 1.081369 0.000000 13 C 2.943851 2.709792 0.000000 14 H 2.709781 2.097111 1.081368 0.000000 15 H 4.024323 3.733557 1.080509 1.798374 0.000000 16 H 1.080511 1.798372 4.024324 3.733548 5.104768 17 S 3.138175 3.019123 3.138392 3.019087 3.763119 18 O 3.997212 4.172816 3.998176 4.173287 4.506491 19 O 3.586509 3.054949 3.587339 3.055450 4.142122 16 17 18 19 16 H 0.000000 17 S 3.762721 0.000000 18 O 4.504912 1.404071 0.000000 19 O 4.140799 1.406090 2.640782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017265 0.6127317 0.6119970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8569187868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112291795470E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127311 -0.000009824 -0.000136196 2 6 0.000274727 0.000005465 -0.000375621 3 6 0.000274461 -0.000004867 -0.000375293 4 6 0.000127039 0.000010053 -0.000136130 5 6 -0.000056932 -0.000007305 0.000117706 6 6 -0.000056838 0.000007271 0.000117756 7 1 0.000012095 -0.000001121 -0.000014509 8 1 0.000012055 0.000001140 -0.000014505 9 1 -0.000020395 0.000001568 0.000023985 10 1 -0.000020392 -0.000001589 0.000023997 11 6 0.000407982 0.000012842 -0.000578066 12 1 0.000041522 0.000002260 -0.000057881 13 6 0.000408912 -0.000012092 -0.000579165 14 1 0.000041615 -0.000002183 -0.000057998 15 1 0.000035294 -0.000001292 -0.000053591 16 1 0.000035179 0.000001352 -0.000053458 17 16 -0.000673957 0.000004014 0.001193637 18 8 -0.000893149 -0.000003283 0.000733581 19 8 -0.000076530 -0.000002411 0.000221748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193637 RMS 0.000291135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004541017 at pt 71 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.81640 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900973 1.416549 -0.118857 2 6 0 0.804225 0.744752 -0.837015 3 6 0 0.803908 -0.743695 -0.837655 4 6 0 1.900284 -1.416576 -0.119942 5 6 0 2.875059 -0.729619 0.505799 6 6 0 2.875426 0.728638 0.506338 7 1 0 1.885991 2.506725 -0.122281 8 1 0 1.884751 -2.506742 -0.124171 9 1 0 3.686936 -1.230012 1.032093 10 1 0 3.687575 1.228232 1.032972 11 6 0 -0.144855 -1.470789 -1.452132 12 1 0 -0.964220 -1.046421 -2.015937 13 6 0 -0.144314 1.472777 -1.450736 14 1 0 -0.963941 1.049235 -2.014779 15 1 0 -0.154410 2.553196 -1.451526 16 1 0 -0.155408 -2.551204 -1.453855 17 16 0 -1.985093 0.000108 0.652868 18 8 0 -1.596164 -0.001775 2.002026 19 8 0 -3.152714 -0.000160 -0.130531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473064 0.000000 3 C 2.527227 1.488447 0.000000 4 C 2.833125 2.527227 1.473065 0.000000 5 C 2.438253 2.874940 2.468752 1.346718 0.000000 6 C 1.346718 2.468751 2.874938 2.438252 1.458258 7 H 1.090285 2.187604 3.499699 3.923328 3.441898 8 H 3.923328 3.499700 2.187606 1.090285 2.129727 9 H 3.393912 3.962738 3.470492 2.134038 1.089277 10 H 2.134039 3.470492 3.962736 3.393911 2.184325 11 C 3.781502 2.487518 1.344024 2.441365 3.674604 12 H 4.227820 2.779488 2.146222 3.455024 4.604300 13 C 2.441365 1.344024 2.487517 3.781502 4.218435 14 H 3.455021 2.146217 2.779480 4.227814 4.924993 15 H 2.700476 2.137071 3.487793 4.664115 4.877056 16 H 4.664117 3.487795 2.137073 2.700477 4.042542 17 S 4.207537 3.248775 3.248603 4.207182 4.916829 18 O 4.328944 3.792008 3.791382 4.327766 4.770775 19 O 5.248519 4.087955 4.087508 5.247774 6.105004 6 7 8 9 10 6 C 0.000000 7 H 2.129727 0.000000 8 H 3.441899 5.013468 0.000000 9 H 2.184326 4.305716 2.492962 0.000000 10 H 1.089277 2.492962 4.305716 2.458245 0.000000 11 C 4.218434 4.659770 2.637420 4.572962 5.305467 12 H 4.924996 4.933000 3.718596 5.563942 6.009084 13 C 3.674604 2.637420 4.659770 5.305469 4.572963 14 H 4.604297 3.718594 4.932993 6.009082 5.563940 15 H 4.042542 2.435629 5.614537 5.936074 4.763309 16 H 4.877056 5.614539 2.435629 4.763308 5.936074 17 S 4.916998 4.676460 4.675872 5.816263 5.816522 18 O 4.771342 4.788597 4.786684 5.510035 5.510888 19 O 6.105344 5.627885 5.626638 7.045925 7.046435 11 12 13 14 15 11 C 0.000000 12 H 1.081352 0.000000 13 C 2.943566 2.708884 0.000000 14 H 2.708873 2.095656 1.081351 0.000000 15 H 4.023996 3.732505 1.080466 1.798469 0.000000 16 H 1.080468 1.798467 4.023997 3.732495 5.104400 17 S 3.159278 3.043012 3.159489 3.042986 3.781287 18 O 4.024364 4.199365 4.025387 4.199888 4.531396 19 O 3.599527 3.072284 3.600410 3.072841 4.153851 16 17 18 19 16 H 0.000000 17 S 3.780902 0.000000 18 O 4.529733 1.404100 0.000000 19 O 4.152452 1.406077 2.640198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916659 0.6112233 0.6090047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5592483916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113587780078E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121196 -0.000009455 -0.000129218 2 6 0.000261834 0.000005476 -0.000355574 3 6 0.000261570 -0.000004900 -0.000355230 4 6 0.000120911 0.000009675 -0.000129130 5 6 -0.000050370 -0.000006815 0.000104763 6 6 -0.000050273 0.000006791 0.000104794 7 1 0.000011367 -0.000001057 -0.000013502 8 1 0.000011328 0.000001076 -0.000013497 9 1 -0.000018908 0.000001487 0.000021793 10 1 -0.000018904 -0.000001506 0.000021804 11 6 0.000390807 0.000011648 -0.000547408 12 1 0.000040243 0.000001854 -0.000055262 13 6 0.000391768 -0.000010940 -0.000548532 14 1 0.000040340 -0.000001779 -0.000055380 15 1 0.000033758 -0.000001116 -0.000050412 16 1 0.000033639 0.000001173 -0.000050275 17 16 -0.000651488 0.000004330 0.001146351 18 8 -0.000864816 -0.000003418 0.000700505 19 8 -0.000064002 -0.000002523 0.000203408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146351 RMS 0.000278729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004588737 at pt 71 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.06069 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.903361 1.416550 -0.121603 2 6 0 0.809637 0.744752 -0.844380 3 6 0 0.809313 -0.743683 -0.845012 4 6 0 1.902666 -1.416572 -0.122687 5 6 0 2.874235 -0.729624 0.508022 6 6 0 2.874604 0.728643 0.508562 7 1 0 1.888727 2.506725 -0.125614 8 1 0 1.887477 -2.506737 -0.127502 9 1 0 3.683595 -1.230006 1.038180 10 1 0 3.684236 1.228220 1.039062 11 6 0 -0.136811 -1.470657 -1.463598 12 1 0 -0.954661 -1.045758 -2.029169 13 6 0 -0.136251 1.472661 -1.462227 14 1 0 -0.954359 1.048591 -2.028043 15 1 0 -0.146140 2.553041 -1.463935 16 1 0 -0.147167 -2.551032 -1.466229 17 16 0 -1.990176 0.000144 0.661721 18 8 0 -1.609615 -0.001831 2.013292 19 8 0 -3.153815 -0.000201 -0.127557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473076 0.000000 3 C 2.527225 1.488435 0.000000 4 C 2.833122 2.527226 1.473076 0.000000 5 C 2.438255 2.874951 2.468765 1.346713 0.000000 6 C 1.346714 2.468765 2.874949 2.438254 1.458267 7 H 1.090281 2.187604 3.499689 3.923323 3.441900 8 H 3.923324 3.499690 2.187605 1.090282 2.129721 9 H 3.393904 3.962743 3.470507 2.134040 1.089271 10 H 2.134040 3.470507 3.962742 3.393903 2.184321 11 C 3.781431 2.487414 1.343983 2.441400 3.674618 12 H 4.227299 2.778920 2.145945 3.454923 4.604098 13 C 2.441401 1.343983 2.487414 3.781431 4.218408 14 H 3.454920 2.145940 2.778911 4.227292 4.924612 15 H 2.700725 2.137116 3.487742 4.664158 4.877209 16 H 4.664160 3.487744 2.137118 2.700725 4.042779 17 S 4.216567 3.265231 3.265067 4.216230 4.921248 18 O 4.348630 3.817912 3.817258 4.347415 4.785440 19 O 5.251881 4.096064 4.095595 5.251108 6.105195 6 7 8 9 10 6 C 0.000000 7 H 2.129721 0.000000 8 H 3.441901 5.013463 0.000000 9 H 2.184322 4.305708 2.492970 0.000000 10 H 1.089271 2.492970 4.305708 2.458226 0.000000 11 C 4.218407 4.659676 2.637491 4.572998 5.305436 12 H 4.924616 4.932395 3.718675 5.563811 6.008693 13 C 3.674618 2.637491 4.659675 5.305437 4.572999 14 H 4.604095 3.718673 4.932387 6.008689 5.563808 15 H 4.042779 2.435966 5.614535 5.936235 4.763604 16 H 4.877208 5.614536 2.435965 4.763602 5.936234 17 S 4.921408 4.684948 4.684391 5.817788 5.818033 18 O 4.786024 4.806888 4.804915 5.520627 5.521505 19 O 6.105547 5.631333 5.630040 7.044256 7.044783 11 12 13 14 15 11 C 0.000000 12 H 1.081336 0.000000 13 C 2.943318 2.708072 0.000000 14 H 2.708060 2.094349 1.081334 0.000000 15 H 4.023708 3.731561 1.080426 1.798557 0.000000 16 H 1.080428 1.798554 4.023710 3.731552 5.104073 17 S 3.180440 3.067098 3.180645 3.067081 3.799495 18 O 4.051588 4.226137 4.052674 4.226716 4.556340 19 O 3.612418 3.089595 3.613359 3.090213 4.165460 16 17 18 19 16 H 0.000000 17 S 3.799125 0.000000 18 O 4.554585 1.404127 0.000000 19 O 4.163978 1.406064 2.639657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817889 0.6096841 0.6060132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2630754805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.114827295535E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.56D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.34D-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 0.000115864 -0.000009108 -0.000123222 2 6 0.000250403 0.000005468 -0.000337791 3 6 0.000250137 -0.000004909 -0.000337428 4 6 0.000115577 0.000009319 -0.000123115 5 6 -0.000044671 -0.000006371 0.000093572 6 6 -0.000044573 0.000006356 0.000093587 7 1 0.000010745 -0.000001004 -0.000012648 8 1 0.000010704 0.000001022 -0.000012638 9 1 -0.000017604 0.000001411 0.000019891 10 1 -0.000017600 -0.000001427 0.000019900 11 6 0.000375236 0.000010702 -0.000519888 12 1 0.000039060 0.000001523 -0.000052818 13 6 0.000376228 -0.000010034 -0.000521040 14 1 0.000039163 -0.000001451 -0.000052937 15 1 0.000032366 -0.000000975 -0.000047587 16 1 0.000032244 0.000001026 -0.000047446 17 16 -0.000630785 0.000004660 0.001103286 18 8 -0.000839449 -0.000003565 0.000670367 19 8 -0.000053044 -0.000002642 0.000187954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103286 RMS 0.000267578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004652654 at pt 95 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30498 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.905754 1.416549 -0.124337 2 6 0 0.815048 0.744750 -0.851682 3 6 0 0.814717 -0.743671 -0.852307 4 6 0 1.905052 -1.416566 -0.125418 5 6 0 2.873482 -0.729629 0.510103 6 6 0 2.873854 0.728646 0.510643 7 1 0 1.891438 2.506723 -0.128878 8 1 0 1.890177 -2.506730 -0.130764 9 1 0 3.680364 -1.229999 1.044023 10 1 0 3.681009 1.228209 1.044908 11 6 0 -0.128755 -1.470541 -1.474971 12 1 0 -0.945023 -1.045160 -2.042432 13 6 0 -0.128174 1.472561 -1.473627 14 1 0 -0.944697 1.048010 -2.041339 15 1 0 -0.137867 2.552903 -1.476168 16 1 0 -0.138925 -2.550878 -1.478424 17 16 0 -1.995305 0.000184 0.670611 18 8 0 -1.623237 -0.001892 2.024572 19 8 0 -3.154809 -0.000246 -0.124708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473087 0.000000 3 C 2.527222 1.488421 0.000000 4 C 2.833115 2.527223 1.473087 0.000000 5 C 2.438256 2.874961 2.468780 1.346710 0.000000 6 C 1.346710 2.468779 2.874960 2.438255 1.458275 7 H 1.090277 2.187604 3.499677 3.923314 3.441900 8 H 3.923315 3.499678 2.187605 1.090278 2.129715 9 H 3.393896 3.962748 3.470522 2.134042 1.089266 10 H 2.134042 3.470521 3.962747 3.393894 2.184317 11 C 3.781366 2.487321 1.343946 2.441430 3.674629 12 H 4.226823 2.778401 2.145688 3.454825 4.603909 13 C 2.441430 1.343946 2.487320 3.781366 4.218384 14 H 3.454821 2.145683 2.778391 4.226814 4.924261 15 H 2.700950 2.137158 3.487695 4.664196 4.877347 16 H 4.664198 3.487697 2.137160 2.700950 4.042992 17 S 4.225670 3.281743 3.281589 4.225355 4.925797 18 O 4.368473 3.843897 3.843213 4.367216 4.800385 19 O 5.255150 4.104056 4.103562 5.254346 6.105348 6 7 8 9 10 6 C 0.000000 7 H 2.129715 0.000000 8 H 3.441901 5.013453 0.000000 9 H 2.184318 4.305700 2.492977 0.000000 10 H 1.089266 2.492977 4.305699 2.458208 0.000000 11 C 4.218382 4.659589 2.637550 4.573028 5.305407 12 H 4.924267 4.931843 3.718740 5.563684 6.008331 13 C 3.674630 2.637550 4.659590 5.305408 4.573029 14 H 4.603905 3.718738 4.931834 6.008326 5.563681 15 H 4.042993 2.436268 5.614531 5.936380 4.763869 16 H 4.877346 5.614532 2.436266 4.763867 5.936379 17 S 4.925946 4.693473 4.692951 5.819451 5.819680 18 O 4.800988 4.825291 4.823252 5.531537 5.532441 19 O 6.105712 5.634671 5.633328 7.042572 7.043117 11 12 13 14 15 11 C 0.000000 12 H 1.081321 0.000000 13 C 2.943102 2.707342 0.000000 14 H 2.707329 2.093170 1.081319 0.000000 15 H 4.023454 3.730712 1.080389 1.798637 0.000000 16 H 1.080390 1.798634 4.023456 3.730702 5.103781 17 S 3.201650 3.091349 3.201847 3.091341 3.817736 18 O 4.078873 4.253105 4.080027 4.253745 4.581319 19 O 3.625186 3.106874 3.626191 3.107557 4.176955 16 17 18 19 16 H 0.000000 17 S 3.817383 0.000000 18 O 4.579463 1.404154 0.000000 19 O 4.175383 1.406052 2.639151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720973 0.6081143 0.6030243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9685011242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.116016041276E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111206 -0.000008786 -0.000118018 2 6 0.000240174 0.000005447 -0.000321915 3 6 0.000239904 -0.000004908 -0.000321538 4 6 0.000110909 0.000008990 -0.000117887 5 6 -0.000039752 -0.000006006 0.000083850 6 6 -0.000039657 0.000005998 0.000083855 7 1 0.000010207 -0.000000956 -0.000011925 8 1 0.000010166 0.000000973 -0.000011913 9 1 -0.000016463 0.000001349 0.000018236 10 1 -0.000016458 -0.000001364 0.000018242 11 6 0.000361003 0.000009948 -0.000495002 12 1 0.000037954 0.000001257 -0.000050528 13 6 0.000362031 -0.000009316 -0.000496187 14 1 0.000038058 -0.000001190 -0.000050648 15 1 0.000031089 -0.000000861 -0.000045059 16 1 0.000030963 0.000000910 -0.000044914 17 16 -0.000611480 0.000005031 0.001063810 18 8 -0.000816485 -0.000003732 0.000642671 19 8 -0.000043369 -0.000002785 0.000174871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063810 RMS 0.000257468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004736915 at pt 95 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.54928 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908153 1.416547 -0.127063 2 6 0 0.820461 0.744747 -0.858928 3 6 0 0.820122 -0.743657 -0.859545 4 6 0 1.907444 -1.416559 -0.128141 5 6 0 2.872795 -0.729632 0.512053 6 6 0 2.873169 0.728650 0.512594 7 1 0 1.894131 2.506719 -0.132086 8 1 0 1.892859 -2.506720 -0.133968 9 1 0 3.677235 -1.229994 1.049645 10 1 0 3.677882 1.228198 1.050532 11 6 0 -0.120691 -1.470437 -1.486251 12 1 0 -0.935319 -1.044616 -2.055709 13 6 0 -0.120087 1.472473 -1.484935 14 1 0 -0.934966 1.047484 -2.054652 15 1 0 -0.129596 2.552779 -1.488236 16 1 0 -0.130688 -2.550738 -1.490450 17 16 0 -2.000472 0.000230 0.679533 18 8 0 -1.637025 -0.001959 2.035860 19 8 0 -3.155699 -0.000295 -0.121966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473097 0.000000 3 C 2.527216 1.488405 0.000000 4 C 2.833105 2.527217 1.473098 0.000000 5 C 2.438255 2.874972 2.468794 1.346706 0.000000 6 C 1.346707 2.468794 2.874970 2.438254 1.458282 7 H 1.090274 2.187604 3.499662 3.923302 3.441899 8 H 3.923303 3.499664 2.187605 1.090275 2.129709 9 H 3.393887 3.962753 3.470536 2.134044 1.089261 10 H 2.134045 3.470536 3.962752 3.393885 2.184313 11 C 3.781306 2.487236 1.343912 2.441454 3.674639 12 H 4.226385 2.777925 2.145450 3.454730 4.603732 13 C 2.441455 1.343912 2.487235 3.781306 4.218361 14 H 3.454726 2.145444 2.777913 4.226375 4.923938 15 H 2.701154 2.137198 3.487651 4.664229 4.877472 16 H 4.664230 3.487653 2.137199 2.701154 4.043186 17 S 4.234844 3.298307 3.298163 4.234553 4.930464 18 O 4.388471 3.869962 3.869245 4.387169 4.815596 19 O 5.258333 4.111940 4.111419 5.257496 6.105461 6 7 8 9 10 6 C 0.000000 7 H 2.129708 0.000000 8 H 3.441899 5.013440 0.000000 9 H 2.184314 4.305690 2.492984 0.000000 10 H 1.089261 2.492984 4.305690 2.458192 0.000000 11 C 4.218360 4.659511 2.637600 4.573054 5.305380 12 H 4.923944 4.931337 3.718793 5.563563 6.007998 13 C 3.674640 2.637601 4.659511 5.305381 4.573055 14 H 4.603727 3.718792 4.931327 6.007991 5.563560 15 H 4.043187 2.436541 5.614526 5.936511 4.764110 16 H 4.877471 5.614527 2.436539 4.764108 5.936510 17 S 4.930602 4.702036 4.701554 5.821236 5.821447 18 O 4.816220 4.843812 4.841700 5.542747 5.543680 19 O 6.105840 5.637908 5.636510 7.040868 7.041433 11 12 13 14 15 11 C 0.000000 12 H 1.081307 0.000000 13 C 2.942910 2.706681 0.000000 14 H 2.706668 2.092101 1.081305 0.000000 15 H 4.023227 3.729942 1.080353 1.798711 0.000000 16 H 1.080355 1.798708 4.023229 3.729932 5.103518 17 S 3.222895 3.115734 3.223083 3.115735 3.836001 18 O 4.106210 4.280241 4.107438 4.280946 4.606330 19 O 3.637837 3.124109 3.638910 3.124863 4.188339 16 17 18 19 16 H 0.000000 17 S 3.835668 0.000000 18 O 4.604366 1.404181 0.000000 19 O 4.186669 1.406041 2.638672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625920 0.6065146 0.6000392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6756237287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.117158694202E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-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 0.000107072 -0.000008496 -0.000113472 2 6 0.000230943 0.000005407 -0.000307613 3 6 0.000230668 -0.000004892 -0.000307214 4 6 0.000106768 0.000008695 -0.000113322 5 6 -0.000035512 -0.000005677 0.000075372 6 6 -0.000035413 0.000005678 0.000075367 7 1 0.000009740 -0.000000915 -0.000011308 8 1 0.000009699 0.000000933 -0.000011294 9 1 -0.000015464 0.000001289 0.000016782 10 1 -0.000015460 -0.000001303 0.000016786 11 6 0.000347844 0.000009347 -0.000472297 12 1 0.000036902 0.000001039 -0.000048372 13 6 0.000348909 -0.000008748 -0.000473516 14 1 0.000037010 -0.000000977 -0.000048497 15 1 0.000029906 -0.000000768 -0.000042772 16 1 0.000029774 0.000000815 -0.000042623 17 16 -0.000593232 0.000005421 0.001027306 18 8 -0.000795426 -0.000003913 0.000616975 19 8 -0.000034727 -0.000002937 0.000163712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027306 RMS 0.000248204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004841823 at pt 95 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.79357 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910561 1.416543 -0.129787 2 6 0 0.825876 0.744744 -0.866123 3 6 0 0.825529 -0.743643 -0.866731 4 6 0 1.909845 -1.416550 -0.130862 5 6 0 2.872167 -0.729636 0.513884 6 6 0 2.872543 0.728652 0.514425 7 1 0 1.896812 2.506713 -0.135252 8 1 0 1.895528 -2.506710 -0.137129 9 1 0 3.674196 -1.229988 1.055063 10 1 0 3.674846 1.228188 1.055953 11 6 0 -0.112623 -1.470343 -1.497438 12 1 0 -0.925558 -1.044119 -2.068983 13 6 0 -0.111994 1.472395 -1.496153 14 1 0 -0.925178 1.047005 -2.067964 15 1 0 -0.121330 2.552667 -1.500145 16 1 0 -0.122459 -2.550610 -1.502314 17 16 0 -2.005673 0.000281 0.688481 18 8 0 -1.650975 -0.002032 2.047151 19 8 0 -3.156490 -0.000350 -0.119319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473108 0.000000 3 C 2.527209 1.488387 0.000000 4 C 2.833093 2.527210 1.473108 0.000000 5 C 2.438253 2.874982 2.468809 1.346704 0.000000 6 C 1.346704 2.468809 2.874980 2.438252 1.458288 7 H 1.090271 2.187604 3.499646 3.923287 3.441896 8 H 3.923288 3.499648 2.187606 1.090272 2.129703 9 H 3.393877 3.962758 3.470551 2.134047 1.089256 10 H 2.134047 3.470551 3.962756 3.393876 2.184309 11 C 3.781250 2.487157 1.343880 2.441475 3.674647 12 H 4.225981 2.777486 2.145228 3.454639 4.603566 13 C 2.441476 1.343880 2.487156 3.781250 4.218341 14 H 3.454635 2.145221 2.777473 4.225970 4.923639 15 H 2.701340 2.137234 3.487609 4.664257 4.877586 16 H 4.664258 3.487612 2.137236 2.701340 4.043363 17 S 4.244084 3.314918 3.314786 4.243820 4.935239 18 O 4.408623 3.896104 3.895352 4.407272 4.831059 19 O 5.261436 4.119723 4.119173 5.260562 6.105532 6 7 8 9 10 6 C 0.000000 7 H 2.129702 0.000000 8 H 3.441896 5.013423 0.000000 9 H 2.184310 4.305680 2.492991 0.000000 10 H 1.089256 2.492991 4.305680 2.458176 0.000000 11 C 4.218340 4.659437 2.637643 4.573076 5.305355 12 H 4.923646 4.930872 3.718838 5.563448 6.007689 13 C 3.674648 2.637644 4.659438 5.305357 4.573078 14 H 4.603560 3.718837 4.930861 6.007681 5.563444 15 H 4.043365 2.436789 5.614518 5.936631 4.764329 16 H 4.877585 5.614520 2.436786 4.764327 5.936629 17 S 4.935364 4.710639 4.710201 5.823131 5.823322 18 O 4.831705 4.862456 4.860265 5.554238 5.555203 19 O 6.105925 5.641053 5.639596 7.039138 7.039725 11 12 13 14 15 11 C 0.000000 12 H 1.081293 0.000000 13 C 2.942738 2.706079 0.000000 14 H 2.706065 2.091125 1.081292 0.000000 15 H 4.023021 3.729240 1.080320 1.798780 0.000000 16 H 1.080322 1.798776 4.023023 3.729229 5.103278 17 S 3.244166 3.140227 3.244343 3.140237 3.854284 18 O 4.133592 4.307521 4.134900 4.308298 4.631372 19 O 3.650373 3.141290 3.651521 3.142121 4.199616 16 17 18 19 16 H 0.000000 17 S 3.853975 0.000000 18 O 4.629289 1.404208 0.000000 19 O 4.197839 1.406031 2.638214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532731 0.6048862 0.5970591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3845343137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.118259027253E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.86D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103378 -0.000008231 -0.000109435 2 6 0.000222474 0.000005378 -0.000294562 3 6 0.000222197 -0.000004872 -0.000294155 4 6 0.000103066 0.000008423 -0.000109260 5 6 -0.000031870 -0.000005414 0.000067907 6 6 -0.000031774 0.000005421 0.000067892 7 1 0.000009335 -0.000000882 -0.000010780 8 1 0.000009292 0.000000897 -0.000010763 9 1 -0.000014586 0.000001240 0.000015494 10 1 -0.000014581 -0.000001252 0.000015496 11 6 0.000335539 0.000008863 -0.000451361 12 1 0.000035883 0.000000862 -0.000046324 13 6 0.000336647 -0.000008301 -0.000452627 14 1 0.000035998 -0.000000802 -0.000046451 15 1 0.000028802 -0.000000697 -0.000040695 16 1 0.000028666 0.000000740 -0.000040542 17 16 -0.000575756 0.000005843 0.000993221 18 8 -0.000775829 -0.000004114 0.000592865 19 8 -0.000026881 -0.000003103 0.000154081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993221 RMS 0.000239612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004970987 at pt 95 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.03787 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912980 1.416538 -0.132514 2 6 0 0.831295 0.744739 -0.873270 3 6 0 0.830939 -0.743628 -0.873868 4 6 0 1.912256 -1.416540 -0.133583 5 6 0 2.871592 -0.729638 0.515605 6 6 0 2.871972 0.728655 0.516145 7 1 0 1.899486 2.506706 -0.138386 8 1 0 1.898189 -2.506698 -0.140258 9 1 0 3.671237 -1.229983 1.060296 10 1 0 3.671891 1.228178 1.061189 11 6 0 -0.104553 -1.470258 -1.508534 12 1 0 -0.915752 -1.043662 -2.082241 13 6 0 -0.103898 1.472324 -1.507282 14 1 0 -0.915342 1.046565 -2.081263 15 1 0 -0.113072 2.552564 -1.511905 16 1 0 -0.114240 -2.550492 -1.514027 17 16 0 -2.010901 0.000338 0.697452 18 8 0 -1.665086 -0.002111 2.058440 19 8 0 -3.157185 -0.000409 -0.116756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473118 0.000000 3 C 2.527199 1.488368 0.000000 4 C 2.833078 2.527200 1.473118 0.000000 5 C 2.438251 2.874991 2.468825 1.346702 0.000000 6 C 1.346702 2.468824 2.874990 2.438249 1.458293 7 H 1.090268 2.187604 3.499629 3.923270 3.441892 8 H 3.923271 3.499630 2.187606 1.090269 2.129697 9 H 3.393868 3.962762 3.470566 2.134050 1.089250 10 H 2.134050 3.470566 3.962760 3.393866 2.184304 11 C 3.781198 2.487083 1.343851 2.441494 3.674655 12 H 4.225606 2.777079 2.145021 3.454553 4.603411 13 C 2.441495 1.343851 2.487082 3.781198 4.218323 14 H 3.454549 2.145014 2.777065 4.225595 4.923361 15 H 2.701512 2.137268 3.487568 4.664280 4.877691 16 H 4.664282 3.487571 2.137270 2.701510 4.043527 17 S 4.253388 3.331573 3.331455 4.253154 4.940109 18 O 4.428928 3.922324 3.921533 4.427522 4.846761 19 O 5.264462 4.127412 4.126830 5.263548 6.105555 6 7 8 9 10 6 C 0.000000 7 H 2.129696 0.000000 8 H 3.441892 5.013404 0.000000 9 H 2.184305 4.305669 2.492997 0.000000 10 H 1.089250 2.492997 4.305669 2.458161 0.000000 11 C 4.218321 4.659369 2.637681 4.573096 5.305332 12 H 4.923370 4.930441 3.718876 5.563338 6.007402 13 C 3.674656 2.637683 4.659369 5.305334 4.573098 14 H 4.603405 3.718876 4.930429 6.007393 5.563334 15 H 4.043528 2.437016 5.614510 5.936740 4.764531 16 H 4.877690 5.614511 2.437013 4.764528 5.936739 17 S 4.940219 4.719283 4.718895 5.825121 5.825291 18 O 4.847431 4.881228 4.878951 5.565996 5.566996 19 O 6.105966 5.644113 5.642591 7.037375 7.037986 11 12 13 14 15 11 C 0.000000 12 H 1.081281 0.000000 13 C 2.942582 2.705526 0.000000 14 H 2.705512 2.090227 1.081279 0.000000 15 H 4.022832 3.728595 1.080289 1.798843 0.000000 16 H 1.080292 1.798840 4.022835 3.728584 5.103056 17 S 3.265454 3.164804 3.265617 3.164822 3.872580 18 O 4.161012 4.334924 4.162408 4.335779 4.656445 19 O 3.662795 3.158406 3.664023 3.159320 4.210788 16 17 18 19 16 H 0.000000 17 S 3.872298 0.000000 18 O 4.654233 1.404237 0.000000 19 O 4.208895 1.406023 2.637771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441401 0.6032300 0.5940854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0953197048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.119320010526E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.82D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100003 -0.000007989 -0.000105806 2 6 0.000214619 0.000005317 -0.000282527 3 6 0.000214328 -0.000004823 -0.000282089 4 6 0.000099686 0.000008173 -0.000105614 5 6 -0.000028711 -0.000005173 0.000061283 6 6 -0.000028614 0.000005186 0.000061253 7 1 0.000008971 -0.000000852 -0.000010315 8 1 0.000008927 0.000000866 -0.000010294 9 1 -0.000013808 0.000001197 0.000014341 10 1 -0.000013803 -0.000001208 0.000014343 11 6 0.000323867 0.000008458 -0.000431834 12 1 0.000034886 0.000000718 -0.000044371 13 6 0.000325017 -0.000007928 -0.000433139 14 1 0.000035006 -0.000000662 -0.000044500 15 1 0.000027759 -0.000000639 -0.000038781 16 1 0.000027618 0.000000679 -0.000038620 17 16 -0.000558811 0.000006292 0.000961044 18 8 -0.000757304 -0.000004328 0.000569994 19 8 -0.000019636 -0.000003285 0.000145634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961044 RMS 0.000231541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005119238 at pt 95 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.28216 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915410 1.416532 -0.135246 2 6 0 0.836719 0.744734 -0.880374 3 6 0 0.836354 -0.743613 -0.880962 4 6 0 1.914678 -1.416529 -0.136311 5 6 0 2.871066 -0.729640 0.517222 6 6 0 2.871448 0.728657 0.517762 7 1 0 1.902158 2.506699 -0.141500 8 1 0 1.900847 -2.506685 -0.143364 9 1 0 3.668351 -1.229978 1.065359 10 1 0 3.669007 1.228168 1.066253 11 6 0 -0.096484 -1.470178 -1.519539 12 1 0 -0.905911 -1.043238 -2.095469 13 6 0 -0.095802 1.472259 -1.518323 14 1 0 -0.905468 1.046158 -2.094534 15 1 0 -0.104826 2.552469 -1.523524 16 1 0 -0.106036 -2.550381 -1.525594 17 16 0 -2.016151 0.000401 0.706444 18 8 0 -1.679356 -0.002198 2.069723 19 8 0 -3.157782 -0.000474 -0.114267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473127 0.000000 3 C 2.527189 1.488347 0.000000 4 C 2.833062 2.527190 1.473128 0.000000 5 C 2.438247 2.875000 2.468840 1.346700 0.000000 6 C 1.346700 2.468839 2.874999 2.438246 1.458297 7 H 1.090265 2.187605 3.499610 3.923251 3.441887 8 H 3.923253 3.499612 2.187606 1.090266 2.129692 9 H 3.393858 3.962765 3.470580 2.134053 1.089245 10 H 2.134053 3.470580 3.962764 3.393856 2.184299 11 C 3.781148 2.487013 1.343824 2.441510 3.674663 12 H 4.225257 2.776700 2.144828 3.454471 4.603266 13 C 2.441512 1.343825 2.487012 3.781149 4.218307 14 H 3.454466 2.144820 2.776685 4.225245 4.923103 15 H 2.701670 2.137300 3.487529 4.664301 4.877788 16 H 4.664302 3.487532 2.137302 2.701668 4.043678 17 S 4.262751 3.348267 3.348164 4.262552 4.945064 18 O 4.449385 3.948621 3.947788 4.447920 4.862691 19 O 5.267411 4.135008 4.134391 5.266455 6.105528 6 7 8 9 10 6 C 0.000000 7 H 2.129690 0.000000 8 H 3.441888 5.013384 0.000000 9 H 2.184300 4.305659 2.493003 0.000000 10 H 1.089245 2.493003 4.305658 2.458147 0.000000 11 C 4.218305 4.659303 2.637715 4.573115 5.305311 12 H 4.923112 4.930041 3.718909 5.563235 6.007134 13 C 3.674664 2.637717 4.659304 5.305313 4.573117 14 H 4.603259 3.718909 4.930027 6.007124 5.563230 15 H 4.043680 2.437226 5.614499 5.936841 4.764717 16 H 4.877787 5.614500 2.437222 4.764714 5.936839 17 S 4.945158 4.727968 4.727635 5.827197 5.827341 18 O 4.863389 4.900133 4.897761 5.578007 5.579045 19 O 6.105957 5.647092 5.645500 7.035573 7.036209 11 12 13 14 15 11 C 0.000000 12 H 1.081270 0.000000 13 C 2.942437 2.705014 0.000000 14 H 2.704999 2.089397 1.081268 0.000000 15 H 4.022657 3.727998 1.080260 1.798903 0.000000 16 H 1.080263 1.798899 4.022660 3.727986 5.102850 17 S 3.286750 3.189441 3.286898 3.189468 3.890883 18 O 4.188466 4.362431 4.189957 4.363369 4.681548 19 O 3.675100 3.175443 3.676416 3.176447 4.221855 16 17 18 19 16 H 0.000000 17 S 3.890633 0.000000 18 O 4.679196 1.404268 0.000000 19 O 4.219836 1.406018 2.637340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351922 0.6015473 0.5911190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8080610699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.120343918455E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.78D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=7.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096879 -0.000007770 -0.000102482 2 6 0.000207203 0.000005257 -0.000271248 3 6 0.000206902 -0.000004776 -0.000270788 4 6 0.000096551 0.000007947 -0.000102266 5 6 -0.000025960 -0.000004979 0.000055332 6 6 -0.000025861 0.000004998 0.000055291 7 1 0.000008643 -0.000000825 -0.000009909 8 1 0.000008597 0.000000839 -0.000009884 9 1 -0.000013109 0.000001158 0.000013293 10 1 -0.000013104 -0.000001167 0.000013294 11 6 0.000312654 0.000008127 -0.000413402 12 1 0.000033896 0.000000598 -0.000042490 13 6 0.000313850 -0.000007629 -0.000414756 14 1 0.000034021 -0.000000544 -0.000042622 15 1 0.000026760 -0.000000593 -0.000036997 16 1 0.000026611 0.000000630 -0.000036829 17 16 -0.000542199 0.000006754 0.000930339 18 8 -0.000739517 -0.000004555 0.000548048 19 8 -0.000012817 -0.000003468 0.000138074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930339 RMS 0.000223861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005291682 at pt 95 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.52646 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.917853 1.416526 -0.137988 2 6 0 0.842147 0.744729 -0.887438 3 6 0 0.841772 -0.743597 -0.888015 4 6 0 1.917112 -1.416518 -0.139047 5 6 0 2.870584 -0.729642 0.518744 6 6 0 2.870969 0.728659 0.519282 7 1 0 1.904831 2.506690 -0.144600 8 1 0 1.903506 -2.506671 -0.146457 9 1 0 3.665530 -1.229973 1.070263 10 1 0 3.666189 1.228159 1.071159 11 6 0 -0.088422 -1.470102 -1.530454 12 1 0 -0.896045 -1.042843 -2.108654 13 6 0 -0.087708 1.472199 -1.529276 14 1 0 -0.895566 1.045780 -2.107766 15 1 0 -0.096593 2.552379 -1.535007 16 1 0 -0.097849 -2.550276 -1.537022 17 16 0 -2.021420 0.000472 0.715455 18 8 0 -1.693783 -0.002292 2.080998 19 8 0 -3.158280 -0.000546 -0.111848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473136 0.000000 3 C 2.527177 1.488326 0.000000 4 C 2.833044 2.527178 1.473137 0.000000 5 C 2.438244 2.875009 2.468855 1.346698 0.000000 6 C 1.346699 2.468854 2.875007 2.438242 1.458301 7 H 1.090262 2.187605 3.499590 3.923231 3.441882 8 H 3.923233 3.499592 2.187606 1.090263 2.129686 9 H 3.393848 3.962768 3.470594 2.134056 1.089240 10 H 2.134057 3.470594 3.962767 3.393846 2.184293 11 C 3.781101 2.486947 1.343800 2.441526 3.674671 12 H 4.224931 2.776345 2.144648 3.454394 4.603130 13 C 2.441528 1.343800 2.486946 3.781101 4.218291 14 H 3.454389 2.144639 2.776329 4.224917 4.922861 15 H 2.701818 2.137330 3.487490 4.664318 4.877879 16 H 4.664319 3.487493 2.137332 2.701816 4.043819 17 S 4.272171 3.364996 3.364910 4.272009 4.950097 18 O 4.469995 3.974996 3.974117 4.468466 4.878844 19 O 5.270284 4.142510 4.141856 5.269280 6.105442 6 7 8 9 10 6 C 0.000000 7 H 2.129685 0.000000 8 H 3.441882 5.013362 0.000000 9 H 2.184295 4.305648 2.493009 0.000000 10 H 1.089240 2.493009 4.305647 2.458133 0.000000 11 C 4.218289 4.659241 2.637746 4.573133 5.305291 12 H 4.922871 4.929665 3.718938 5.563137 6.006883 13 C 3.674672 2.637748 4.659242 5.305293 4.573135 14 H 4.603122 3.718939 4.929650 6.006872 5.563132 15 H 4.043821 2.437421 5.614487 5.936935 4.764892 16 H 4.877877 5.614488 2.437416 4.764888 5.936933 17 S 4.950173 4.736695 4.736423 5.829346 5.829463 18 O 4.879570 4.919177 4.916702 5.590261 5.591340 19 O 6.105891 5.649991 5.648322 7.033723 7.034387 11 12 13 14 15 11 C 0.000000 12 H 1.081259 0.000000 13 C 2.942301 2.704537 0.000000 14 H 2.704521 2.088623 1.081257 0.000000 15 H 4.022492 3.727441 1.080232 1.798958 0.000000 16 H 1.080235 1.798954 4.022495 3.727428 5.102656 17 S 3.308048 3.214120 3.308177 3.214155 3.909190 18 O 4.215950 4.390024 4.217544 4.391053 4.706682 19 O 3.687285 3.192385 3.688697 3.193487 4.232816 16 17 18 19 16 H 0.000000 17 S 3.908976 0.000000 18 O 4.704178 1.404301 0.000000 19 O 4.230660 1.406016 2.636916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264286 0.5998391 0.5881612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5228360414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.121332433927E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.62D-09 Max=6.92D-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 0.000093918 -0.000007569 -0.000099361 2 6 0.000200098 0.000005195 -0.000260555 3 6 0.000199789 -0.000004723 -0.000260075 4 6 0.000093580 0.000007738 -0.000099114 5 6 -0.000023527 -0.000004818 0.000049916 6 6 -0.000023429 0.000004845 0.000049860 7 1 0.000008347 -0.000000803 -0.000009546 8 1 0.000008298 0.000000815 -0.000009518 9 1 -0.000012472 0.000001122 0.000012326 10 1 -0.000012466 -0.000001131 0.000012327 11 6 0.000301738 0.000007836 -0.000395783 12 1 0.000032904 0.000000501 -0.000040672 13 6 0.000302991 -0.000007371 -0.000397194 14 1 0.000033034 -0.000000448 -0.000040807 15 1 0.000025791 -0.000000557 -0.000035313 16 1 0.000025634 0.000000591 -0.000035138 17 16 -0.000525748 0.000007259 0.000900708 18 8 -0.000722199 -0.000004808 0.000526769 19 8 -0.000006282 -0.000003671 0.000131170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900708 RMS 0.000216460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005491379 at pt 95 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.77075 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.920309 1.416520 -0.140743 2 6 0 0.847579 0.744723 -0.894465 3 6 0 0.847193 -0.743580 -0.895029 4 6 0 1.919558 -1.416506 -0.141795 5 6 0 2.870142 -0.729644 0.520174 6 6 0 2.870531 0.728660 0.520711 7 1 0 1.907510 2.506681 -0.147695 8 1 0 1.906169 -2.506657 -0.149542 9 1 0 3.662768 -1.229968 1.075018 10 1 0 3.663431 1.228151 1.075914 11 6 0 -0.080367 -1.470030 -1.541278 12 1 0 -0.886163 -1.042471 -2.121784 13 6 0 -0.079621 1.472141 -1.540141 14 1 0 -0.885646 1.045425 -2.120946 15 1 0 -0.088378 2.552294 -1.546361 16 1 0 -0.089683 -2.550177 -1.548315 17 16 0 -2.026702 0.000550 0.724483 18 8 0 -1.708369 -0.002395 2.092261 19 8 0 -3.158675 -0.000624 -0.109495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473145 0.000000 3 C 2.527164 1.488303 0.000000 4 C 2.833026 2.527165 1.473146 0.000000 5 C 2.438239 2.875016 2.468870 1.346697 0.000000 6 C 1.346698 2.468869 2.875014 2.438238 1.458304 7 H 1.090259 2.187605 3.499568 3.923211 3.441876 8 H 3.923212 3.499571 2.187607 1.090261 2.129681 9 H 3.393838 3.962771 3.470608 2.134060 1.089235 10 H 2.134061 3.470608 3.962769 3.393836 2.184288 11 C 3.781054 2.486882 1.343777 2.441541 3.674679 12 H 4.224623 2.776011 2.144478 3.454321 4.603003 13 C 2.441543 1.343777 2.486881 3.781055 4.218277 14 H 3.454315 2.144469 2.775994 4.224608 4.922634 15 H 2.701956 2.137358 3.487451 4.664332 4.877963 16 H 4.664333 3.487455 2.137361 2.701954 4.043953 17 S 4.281645 3.381757 3.381690 4.281525 4.955200 18 O 4.490761 4.001448 4.000519 4.489162 4.895213 19 O 5.273078 4.149915 4.149220 5.272023 6.105292 6 7 8 9 10 6 C 0.000000 7 H 2.129680 0.000000 8 H 3.441876 5.013339 0.000000 9 H 2.184290 4.305637 2.493014 0.000000 10 H 1.089235 2.493014 4.305636 2.458119 0.000000 11 C 4.218275 4.659181 2.637775 4.573150 5.305272 12 H 4.922645 4.929312 3.718965 5.563045 6.006647 13 C 3.674680 2.637777 4.659181 5.305274 4.573152 14 H 4.602994 3.718966 4.929296 6.006635 5.563039 15 H 4.043955 2.437604 5.614474 5.937022 4.765056 16 H 4.877961 5.614475 2.437599 4.765051 5.937020 17 S 4.955256 4.745462 4.745260 5.831563 5.831649 18 O 4.895971 4.938365 4.935777 5.602752 5.603878 19 O 6.105763 5.652811 5.651058 7.031817 7.032512 11 12 13 14 15 11 C 0.000000 12 H 1.081249 0.000000 13 C 2.942172 2.704088 0.000000 14 H 2.704071 2.087896 1.081247 0.000000 15 H 4.022336 3.726917 1.080206 1.799011 0.000000 16 H 1.080210 1.799006 4.022339 3.726904 5.102472 17 S 3.329339 3.238822 3.329449 3.238864 3.927497 18 O 4.243460 4.417687 4.245165 4.418814 4.731848 19 O 3.699343 3.209216 3.700859 3.210423 4.243667 16 17 18 19 16 H 0.000000 17 S 3.927323 0.000000 18 O 4.729179 1.404336 0.000000 19 O 4.241360 1.406017 2.636498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178485 0.5981062 0.5852129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2397179796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.122286747547E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091104 -0.000007376 -0.000096432 2 6 0.000193174 0.000005124 -0.000250245 3 6 0.000192852 -0.000004664 -0.000249732 4 6 0.000090750 0.000007540 -0.000096163 5 6 -0.000021352 -0.000004661 0.000044938 6 6 -0.000021251 0.000004692 0.000044870 7 1 0.000008063 -0.000000781 -0.000009204 8 1 0.000008013 0.000000794 -0.000009173 9 1 -0.000011883 0.000001091 0.000011429 10 1 -0.000011877 -0.000001098 0.000011427 11 6 0.000291006 0.000007585 -0.000378792 12 1 0.000031896 0.000000416 -0.000038890 13 6 0.000292316 -0.000007151 -0.000380258 14 1 0.000032034 -0.000000368 -0.000039032 15 1 0.000024843 -0.000000526 -0.000033708 16 1 0.000024681 0.000000557 -0.000033526 17 16 -0.000509340 0.000007784 0.000871840 18 8 -0.000705135 -0.000005073 0.000505891 19 8 0.000000106 -0.000003884 0.000124760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871840 RMS 0.000209251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005717057 at pt 95 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.01504 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.922779 1.416513 -0.143514 2 6 0 0.853016 0.744716 -0.901454 3 6 0 0.852618 -0.743563 -0.902005 4 6 0 1.922019 -1.416494 -0.144557 5 6 0 2.869739 -0.729645 0.521516 6 6 0 2.870132 0.728661 0.522052 7 1 0 1.910196 2.506672 -0.150791 8 1 0 1.908839 -2.506643 -0.152626 9 1 0 3.660063 -1.229964 1.079630 10 1 0 3.660730 1.228143 1.080527 11 6 0 -0.072326 -1.469961 -1.552010 12 1 0 -0.876274 -1.042120 -2.134849 13 6 0 -0.071544 1.472086 -1.550918 14 1 0 -0.875715 1.045090 -2.134064 15 1 0 -0.080181 2.552213 -1.557590 16 1 0 -0.081540 -2.550081 -1.559478 17 16 0 -2.031994 0.000638 0.733529 18 8 0 -1.723116 -0.002508 2.103512 19 8 0 -3.158963 -0.000710 -0.107206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473153 0.000000 3 C 2.527149 1.488280 0.000000 4 C 2.833007 2.527151 1.473154 0.000000 5 C 2.438235 2.875023 2.468884 1.346697 0.000000 6 C 1.346697 2.468883 2.875021 2.438233 1.458306 7 H 1.090256 2.187605 3.499547 3.923189 3.441870 8 H 3.923191 3.499549 2.187607 1.090258 2.129676 9 H 3.393828 3.962773 3.470621 2.134063 1.089230 10 H 2.134064 3.470621 3.962771 3.393826 2.184282 11 C 3.781010 2.486820 1.343756 2.441555 3.674687 12 H 4.224333 2.775695 2.144319 3.454252 4.602883 13 C 2.441557 1.343756 2.486818 3.781010 4.218264 14 H 3.454246 2.144309 2.775677 4.224316 4.922420 15 H 2.702087 2.137385 3.487413 4.664344 4.878043 16 H 4.664345 3.487417 2.137388 2.702085 4.044079 17 S 4.291170 3.398545 3.398499 4.291097 4.960368 18 O 4.511685 4.027980 4.026997 4.510009 4.911798 19 O 5.275788 4.157218 4.156479 5.274676 6.105070 6 7 8 9 10 6 C 0.000000 7 H 2.129675 0.000000 8 H 3.441870 5.013316 0.000000 9 H 2.184284 4.305626 2.493020 0.000000 10 H 1.089230 2.493020 4.305626 2.458106 0.000000 11 C 4.218261 4.659122 2.637802 4.573167 5.305254 12 H 4.922432 4.928978 3.718990 5.562959 6.006424 13 C 3.674689 2.637805 4.659123 5.305256 4.573169 14 H 4.602874 3.718991 4.928960 6.006411 5.562952 15 H 4.044081 2.437777 5.614459 5.937105 4.765211 16 H 4.878041 5.614460 2.437771 4.765206 5.937102 17 S 4.960401 4.754272 4.754145 5.833839 5.833891 18 O 4.912591 4.957704 4.954992 5.615478 5.616654 19 O 6.105565 5.655549 5.653705 7.029847 7.030576 11 12 13 14 15 11 C 0.000000 12 H 1.081241 0.000000 13 C 2.942047 2.703663 0.000000 14 H 2.703645 2.087209 1.081238 0.000000 15 H 4.022185 3.726422 1.080182 1.799060 0.000000 16 H 1.080185 1.799056 4.022189 3.726408 5.102294 17 S 3.350619 3.263529 3.350705 3.263580 3.945800 18 O 4.270991 4.445406 4.272819 4.446639 4.757048 19 O 3.711265 3.225916 3.712895 3.227239 4.254401 16 17 18 19 16 H 0.000000 17 S 3.945671 0.000000 18 O 4.754198 1.404375 0.000000 19 O 4.251931 1.406021 2.636083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094512 0.5963497 0.5822752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9587809730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.123207650789E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088362 -0.000007193 -0.000093597 2 6 0.000186364 0.000005033 -0.000240214 3 6 0.000186035 -0.000004589 -0.000239672 4 6 0.000087991 0.000007353 -0.000093306 5 6 -0.000019365 -0.000004523 0.000040300 6 6 -0.000019259 0.000004559 0.000040223 7 1 0.000007793 -0.000000761 -0.000008885 8 1 0.000007743 0.000000774 -0.000008853 9 1 -0.000011327 0.000001062 0.000010584 10 1 -0.000011322 -0.000001067 0.000010577 11 6 0.000280344 0.000007346 -0.000362236 12 1 0.000030865 0.000000344 -0.000037138 13 6 0.000281721 -0.000006940 -0.000363764 14 1 0.000031010 -0.000000302 -0.000037288 15 1 0.000023902 -0.000000500 -0.000032157 16 1 0.000023735 0.000000531 -0.000031969 17 16 -0.000492849 0.000008325 0.000843429 18 8 -0.000688120 -0.000005353 0.000485317 19 8 0.000006377 -0.000004101 0.000118649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843429 RMS 0.000202158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005961542 at pt 95 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.25934 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.925265 1.416506 -0.146302 2 6 0 0.858454 0.744709 -0.908408 3 6 0 0.858044 -0.743546 -0.908945 4 6 0 1.924493 -1.416482 -0.147337 5 6 0 2.869374 -0.729645 0.522773 6 6 0 2.869770 0.728663 0.523306 7 1 0 1.912893 2.506663 -0.153893 8 1 0 1.911518 -2.506629 -0.155715 9 1 0 3.657412 -1.229959 1.084103 10 1 0 3.658083 1.228134 1.085000 11 6 0 -0.064301 -1.469893 -1.562648 12 1 0 -0.866388 -1.041785 -2.147835 13 6 0 -0.063480 1.472033 -1.561605 14 1 0 -0.865784 1.044771 -2.147108 15 1 0 -0.072007 2.552134 -1.568695 16 1 0 -0.073423 -2.549988 -1.570513 17 16 0 -2.037293 0.000734 0.742592 18 8 0 -1.738029 -0.002632 2.114749 19 8 0 -3.159135 -0.000804 -0.104982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473161 0.000000 3 C 2.527135 1.488255 0.000000 4 C 2.832988 2.527136 1.473161 0.000000 5 C 2.438230 2.875030 2.468898 1.346696 0.000000 6 C 1.346697 2.468897 2.875027 2.438228 1.458308 7 H 1.090254 2.187605 3.499524 3.923168 3.441863 8 H 3.923170 3.499527 2.187607 1.090256 2.129672 9 H 3.393819 3.962774 3.470634 2.134067 1.089224 10 H 2.134068 3.470634 3.962772 3.393816 2.184276 11 C 3.780966 2.486758 1.343736 2.441569 3.674696 12 H 4.224057 2.775396 2.144169 3.454187 4.602770 13 C 2.441572 1.343737 2.486757 3.780967 4.218252 14 H 3.454181 2.144158 2.775376 4.224039 4.922217 15 H 2.702212 2.137411 3.487374 4.664353 4.878118 16 H 4.664355 3.487378 2.137413 2.702209 4.044199 17 S 4.300745 3.415356 3.415333 4.300724 4.965597 18 O 4.532772 4.054593 4.053550 4.531012 4.928599 19 O 5.278409 4.164410 4.163622 5.277236 6.104769 6 7 8 9 10 6 C 0.000000 7 H 2.129671 0.000000 8 H 3.441864 5.013292 0.000000 9 H 2.184278 4.305615 2.493026 0.000000 10 H 1.089225 2.493026 4.305615 2.458094 0.000000 11 C 4.218248 4.659064 2.637829 4.573183 5.305236 12 H 4.922230 4.928660 3.719015 5.562877 6.006213 13 C 3.674698 2.637833 4.659065 5.305239 4.573186 14 H 4.602760 3.719016 4.928640 6.006199 5.562870 15 H 4.044202 2.437942 5.614443 5.937182 4.765359 16 H 4.878116 5.614444 2.437935 4.765354 5.937179 17 S 4.965605 4.763122 4.763080 5.836172 5.836186 18 O 4.929431 4.977201 4.974353 5.628440 5.629671 19 O 6.105290 5.658202 5.656258 7.027806 7.028571 11 12 13 14 15 11 C 0.000000 12 H 1.081232 0.000000 13 C 2.941926 2.703259 0.000000 14 H 2.703240 2.086557 1.081230 0.000000 15 H 4.022039 3.725950 1.080159 1.799108 0.000000 16 H 1.080163 1.799102 4.022043 3.725935 5.102123 17 S 3.371881 3.288227 3.371940 3.288285 3.964094 18 O 4.298543 4.473166 4.300503 4.474516 4.782282 19 O 3.723039 3.242465 3.724793 3.243912 4.265011 16 17 18 19 16 H 0.000000 17 S 3.964016 0.000000 18 O 4.779235 1.404416 0.000000 19 O 4.262363 1.406028 2.635669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012364 0.5945702 0.5793490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6800953642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124095621517E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-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 0.000085639 -0.000007019 -0.000090778 2 6 0.000179610 0.000004962 -0.000230397 3 6 0.000179261 -0.000004517 -0.000229825 4 6 0.000085265 0.000007170 -0.000090458 5 6 -0.000017499 -0.000004406 0.000035917 6 6 -0.000017395 0.000004450 0.000035819 7 1 0.000007542 -0.000000743 -0.000008593 8 1 0.000007487 0.000000753 -0.000008553 9 1 -0.000010797 0.000001034 0.000009773 10 1 -0.000010791 -0.000001039 0.000009770 11 6 0.000269660 0.000007124 -0.000345934 12 1 0.000029810 0.000000284 -0.000035414 13 6 0.000271099 -0.000006752 -0.000347530 14 1 0.000029964 -0.000000240 -0.000035565 15 1 0.000022976 -0.000000482 -0.000030665 16 1 0.000022796 0.000000506 -0.000030464 17 16 -0.000476262 0.000008908 0.000815315 18 8 -0.000671017 -0.000005654 0.000464857 19 8 0.000012651 -0.000004340 0.000112724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815315 RMS 0.000195128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006242867 at pt 95 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.50363 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.927766 1.416499 -0.149110 2 6 0 0.863894 0.744701 -0.915326 3 6 0 0.863469 -0.743529 -0.915846 4 6 0 1.926982 -1.416470 -0.150134 5 6 0 2.869045 -0.729646 0.523944 6 6 0 2.869445 0.728664 0.524474 7 1 0 1.915602 2.506653 -0.157005 8 1 0 1.914207 -2.506614 -0.158811 9 1 0 3.654816 -1.229954 1.088439 10 1 0 3.655491 1.228127 1.089335 11 6 0 -0.056296 -1.469826 -1.573190 12 1 0 -0.856515 -1.041466 -2.160731 13 6 0 -0.055434 1.471980 -1.572199 14 1 0 -0.855862 1.044467 -2.160068 15 1 0 -0.063858 2.552058 -1.579680 16 1 0 -0.065337 -2.549898 -1.581421 17 16 0 -2.042596 0.000842 0.751673 18 8 0 -1.753112 -0.002768 2.125971 19 8 0 -3.159184 -0.000908 -0.102826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473168 0.000000 3 C 2.527119 1.488230 0.000000 4 C 2.832969 2.527120 1.473168 0.000000 5 C 2.438225 2.875035 2.468911 1.346696 0.000000 6 C 1.346697 2.468910 2.875033 2.438223 1.458309 7 H 1.090251 2.187605 3.499501 3.923146 3.441857 8 H 3.923148 3.499504 2.187607 1.090254 2.129668 9 H 3.393809 3.962775 3.470646 2.134071 1.089219 10 H 2.134072 3.470646 3.962772 3.393806 2.184270 11 C 3.780923 2.486698 1.343718 2.441583 3.674705 12 H 4.223794 2.775110 2.144027 3.454126 4.602664 13 C 2.441586 1.343718 2.486697 3.780924 4.218240 14 H 3.454120 2.144015 2.775089 4.223774 4.922025 15 H 2.702331 2.137435 3.487335 4.664361 4.878190 16 H 4.664362 3.487340 2.137438 2.702328 4.044314 17 S 4.310368 3.432186 3.432190 4.310404 4.970884 18 O 4.554028 4.081289 4.080181 4.552175 4.945622 19 O 5.280932 4.171480 4.170639 5.279692 6.104379 6 7 8 9 10 6 C 0.000000 7 H 2.129666 0.000000 8 H 3.441857 5.013268 0.000000 9 H 2.184273 4.305605 2.493033 0.000000 10 H 1.089220 2.493032 4.305604 2.458081 0.000000 11 C 4.218236 4.659007 2.637855 4.573200 5.305220 12 H 4.922039 4.928357 3.719038 5.562800 6.006012 13 C 3.674707 2.637859 4.659009 5.305223 4.573204 14 H 4.602653 3.719040 4.928335 6.005997 5.562792 15 H 4.044317 2.438099 5.614426 5.937256 4.765501 16 H 4.878187 5.614427 2.438091 4.765495 5.937253 17 S 4.970865 4.772014 4.772065 5.838559 5.838531 18 O 4.946496 4.996862 4.993866 5.641643 5.642934 19 O 6.104928 5.660764 5.658710 7.025686 7.026491 11 12 13 14 15 11 C 0.000000 12 H 1.081225 0.000000 13 C 2.941807 2.702871 0.000000 14 H 2.702851 2.085933 1.081223 0.000000 15 H 4.021897 3.725499 1.080137 1.799153 0.000000 16 H 1.080141 1.799147 4.021901 3.725483 5.101956 17 S 3.393116 3.312898 3.393147 3.312964 3.982376 18 O 4.326110 4.500955 4.328216 4.502431 4.807553 19 O 3.734649 3.258837 3.736539 3.260421 4.275486 16 17 18 19 16 H 0.000000 17 S 3.982355 0.000000 18 O 4.804290 1.404460 0.000000 19 O 4.272643 1.406037 2.635257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932040 0.5927685 0.5764351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4037334605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124950901615E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.08D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082964 -0.000006843 -0.000088029 2 6 0.000172826 0.000004861 -0.000220638 3 6 0.000172464 -0.000004425 -0.000220031 4 6 0.000082566 0.000006989 -0.000087681 5 6 -0.000015730 -0.000004287 0.000031759 6 6 -0.000015621 0.000004337 0.000031650 7 1 0.000007288 -0.000000724 -0.000008300 8 1 0.000007232 0.000000735 -0.000008258 9 1 -0.000010277 0.000001007 0.000008997 10 1 -0.000010272 -0.000001010 0.000008991 11 6 0.000258918 0.000006898 -0.000329852 12 1 0.000028722 0.000000229 -0.000033698 13 6 0.000260436 -0.000006554 -0.000331525 14 1 0.000028884 -0.000000190 -0.000033857 15 1 0.000022040 -0.000000462 -0.000029191 16 1 0.000021853 0.000000485 -0.000028981 17 16 -0.000459514 0.000009509 0.000787297 18 8 -0.000653732 -0.000005970 0.000444415 19 8 0.000018953 -0.000004584 0.000106933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787297 RMS 0.000188121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006552570 at pt 143 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.74793 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930284 1.416492 -0.151939 2 6 0 0.869333 0.744694 -0.922208 3 6 0 0.868893 -0.743511 -0.922710 4 6 0 1.929488 -1.416458 -0.152952 5 6 0 2.868755 -0.729646 0.525028 6 6 0 2.869160 0.728664 0.525556 7 1 0 1.918325 2.506644 -0.160131 8 1 0 1.916910 -2.506599 -0.161920 9 1 0 3.652276 -1.229950 1.092637 10 1 0 3.652956 1.228119 1.093532 11 6 0 -0.048318 -1.469760 -1.583631 12 1 0 -0.846665 -1.041159 -2.173527 13 6 0 -0.047409 1.471929 -1.582698 14 1 0 -0.845957 1.044176 -2.172932 15 1 0 -0.055738 2.551984 -1.590545 16 1 0 -0.057287 -2.549810 -1.592201 17 16 0 -2.047900 0.000961 0.760773 18 8 0 -1.768372 -0.002917 2.137176 19 8 0 -3.159099 -0.001021 -0.100743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473174 0.000000 3 C 2.527103 1.488205 0.000000 4 C 2.832949 2.527104 1.473175 0.000000 5 C 2.438220 2.875040 2.468924 1.346696 0.000000 6 C 1.346697 2.468923 2.875037 2.438217 1.458310 7 H 1.090249 2.187604 3.499477 3.923124 3.441850 8 H 3.923126 3.499480 2.187606 1.090251 2.129665 9 H 3.393799 3.962775 3.470657 2.134075 1.089214 10 H 2.134076 3.470657 3.962772 3.393796 2.184264 11 C 3.780881 2.486639 1.343701 2.441598 3.674715 12 H 4.223542 2.774837 2.143893 3.454069 4.602563 13 C 2.441601 1.343702 2.486637 3.780882 4.218228 14 H 3.454062 2.143880 2.774814 4.223521 4.921841 15 H 2.702446 2.137458 3.487296 4.664367 4.878258 16 H 4.664369 3.487301 2.137462 2.702442 4.044425 17 S 4.320038 3.449031 3.449063 4.320137 4.976230 18 O 4.575460 4.108070 4.106890 4.573505 4.962872 19 O 5.283350 4.178416 4.177516 5.282036 6.103893 6 7 8 9 10 6 C 0.000000 7 H 2.129663 0.000000 8 H 3.441850 5.013244 0.000000 9 H 2.184267 4.305594 2.493039 0.000000 10 H 1.089215 2.493038 4.305594 2.458069 0.000000 11 C 4.218224 4.658951 2.637881 4.573217 5.305203 12 H 4.921857 4.928066 3.719062 5.562727 6.005821 13 C 3.674717 2.637886 4.658953 5.305207 4.573221 14 H 4.602551 3.719064 4.928043 6.005804 5.562719 15 H 4.044428 2.438250 5.614407 5.937327 4.765637 16 H 4.878255 5.614409 2.438241 4.765631 5.937323 17 S 4.976179 4.780947 4.781102 5.841000 5.840925 18 O 4.963792 5.016698 5.013539 5.655094 5.656451 19 O 6.104473 5.663228 5.661054 7.023478 7.024327 11 12 13 14 15 11 C 0.000000 12 H 1.081219 0.000000 13 C 2.941689 2.702499 0.000000 14 H 2.702477 2.085336 1.081216 0.000000 15 H 4.021757 3.725065 1.080116 1.799196 0.000000 16 H 1.080120 1.799190 4.021762 3.725048 5.101794 17 S 3.414320 3.337528 3.414318 3.337602 4.000641 18 O 4.353691 4.528758 4.355955 4.530374 4.832861 19 O 3.746079 3.275007 3.748118 3.276740 4.285813 16 17 18 19 16 H 0.000000 17 S 4.000682 0.000000 18 O 4.829361 1.404506 0.000000 19 O 4.282757 1.406050 2.634845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853544 0.5909452 0.5735344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1297680779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.125773566405E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-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 0.000080281 -0.000006667 -0.000085265 2 6 0.000165999 0.000004765 -0.000210941 3 6 0.000165621 -0.000004333 -0.000210295 4 6 0.000079865 0.000006807 -0.000084887 5 6 -0.000014005 -0.000004172 0.000027769 6 6 -0.000013894 0.000004229 0.000027646 7 1 0.000007041 -0.000000706 -0.000008015 8 1 0.000006982 0.000000716 -0.000007969 9 1 -0.000009765 0.000000980 0.000008245 10 1 -0.000009759 -0.000000982 0.000008237 11 6 0.000248063 0.000006673 -0.000313873 12 1 0.000027604 0.000000181 -0.000031996 13 6 0.000249665 -0.000006358 -0.000315628 14 1 0.000027775 -0.000000145 -0.000032161 15 1 0.000021104 -0.000000446 -0.000027745 16 1 0.000020906 0.000000465 -0.000027525 17 16 -0.000442619 0.000010135 0.000759287 18 8 -0.000636185 -0.000006304 0.000423903 19 8 0.000025321 -0.000004838 0.000101213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759287 RMS 0.000181110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006903959 at pt 143 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.99222 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.932820 1.416485 -0.154792 2 6 0 0.874769 0.744686 -0.929050 3 6 0 0.874312 -0.743493 -0.929533 4 6 0 1.932010 -1.416445 -0.155792 5 6 0 2.868505 -0.729646 0.526025 6 6 0 2.868915 0.728665 0.526549 7 1 0 1.921065 2.506634 -0.163274 8 1 0 1.919626 -2.506585 -0.165043 9 1 0 3.649795 -1.229945 1.096694 10 1 0 3.650480 1.228111 1.097588 11 6 0 -0.040371 -1.469695 -1.593968 12 1 0 -0.836847 -1.040864 -2.186209 13 6 0 -0.039411 1.471878 -1.593097 14 1 0 -0.836081 1.043896 -2.185688 15 1 0 -0.047651 2.551911 -1.601288 16 1 0 -0.049275 -2.549723 -1.602851 17 16 0 -2.053204 0.001093 0.769892 18 8 0 -1.783818 -0.003082 2.148365 19 8 0 -3.158868 -0.001146 -0.098738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473181 0.000000 3 C 2.527086 1.488179 0.000000 4 C 2.832930 2.527088 1.473181 0.000000 5 C 2.438215 2.875045 2.468936 1.346697 0.000000 6 C 1.346697 2.468935 2.875041 2.438212 1.458311 7 H 1.090246 2.187604 3.499453 3.923102 3.441843 8 H 3.923105 3.499456 2.187606 1.090249 2.129662 9 H 3.393790 3.962774 3.470668 2.134079 1.089209 10 H 2.134080 3.470668 3.962771 3.393786 2.184258 11 C 3.780839 2.486580 1.343685 2.441612 3.674725 12 H 4.223301 2.774575 2.143766 3.454015 4.602467 13 C 2.441615 1.343686 2.486579 3.780840 4.218218 14 H 3.454008 2.143752 2.774550 4.223278 4.921666 15 H 2.702556 2.137481 3.487256 4.664372 4.878324 16 H 4.664374 3.487262 2.137484 2.702552 4.044532 17 S 4.329754 3.465885 3.465949 4.329923 4.981634 18 O 4.597075 4.134939 4.133681 4.595009 4.980361 19 O 5.285651 4.185201 4.184237 5.284256 6.103300 6 7 8 9 10 6 C 0.000000 7 H 2.129659 0.000000 8 H 3.441844 5.013219 0.000000 9 H 2.184260 4.305584 2.493045 0.000000 10 H 1.089209 2.493045 4.305583 2.458056 0.000000 11 C 4.218213 4.658896 2.637907 4.573234 5.305187 12 H 4.921683 4.927787 3.719085 5.562658 6.005637 13 C 3.674727 2.637912 4.658898 5.305192 4.573238 14 H 4.602455 3.719087 4.927762 6.005620 5.562649 15 H 4.044536 2.438396 5.614388 5.937394 4.765769 16 H 4.878320 5.614390 2.438386 4.765761 5.937390 17 S 4.981549 4.789922 4.790191 5.843497 5.843370 18 O 4.981331 5.036716 5.033377 5.668806 5.670235 19 O 6.103915 5.665585 5.663279 7.021176 7.022072 11 12 13 14 15 11 C 0.000000 12 H 1.081213 0.000000 13 C 2.941573 2.702139 0.000000 14 H 2.702116 2.084760 1.081210 0.000000 15 H 4.021620 3.724647 1.080096 1.799237 0.000000 16 H 1.080101 1.799231 4.021625 3.724629 5.101635 17 S 3.435484 3.362102 3.435446 3.362184 4.018882 18 O 4.381281 4.556564 4.383720 4.558332 4.858206 19 O 3.757310 3.290946 3.759511 3.292843 4.295978 16 17 18 19 16 H 0.000000 17 S 4.018993 0.000000 18 O 4.854446 1.404555 0.000000 19 O 4.292688 1.406064 2.634434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776885 0.5891006 0.5706476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8582752456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126563585383E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.22D-09 Max=6.38D-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 0.000077588 -0.000006485 -0.000082482 2 6 0.000159103 0.000004657 -0.000201251 3 6 0.000158707 -0.000004229 -0.000200564 4 6 0.000077151 0.000006622 -0.000082073 5 6 -0.000012298 -0.000004057 0.000023924 6 6 -0.000012183 0.000004121 0.000023785 7 1 0.000006795 -0.000000688 -0.000007733 8 1 0.000006733 0.000000697 -0.000007684 9 1 -0.000009253 0.000000953 0.000007513 10 1 -0.000009247 -0.000000954 0.000007503 11 6 0.000237082 0.000006440 -0.000297968 12 1 0.000026455 0.000000138 -0.000030301 13 6 0.000238775 -0.000006154 -0.000299811 14 1 0.000026636 -0.000000104 -0.000030475 15 1 0.000020162 -0.000000430 -0.000026318 16 1 0.000019953 0.000000447 -0.000026086 17 16 -0.000425592 0.000010786 0.000731209 18 8 -0.000618334 -0.000006657 0.000403271 19 8 0.000031767 -0.000005103 0.000095541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731209 RMS 0.000174080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007301604 at pt 143 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.23652 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935375 1.416478 -0.157670 2 6 0 0.880199 0.744678 -0.935852 3 6 0 0.879724 -0.743474 -0.936313 4 6 0 1.934549 -1.416433 -0.158655 5 6 0 2.868299 -0.729645 0.526931 6 6 0 2.868714 0.728666 0.527450 7 1 0 1.923822 2.506625 -0.166437 8 1 0 1.922359 -2.506570 -0.168183 9 1 0 3.647380 -1.229940 1.100606 10 1 0 3.648071 1.228104 1.101498 11 6 0 -0.032461 -1.469631 -1.604193 12 1 0 -0.827074 -1.040579 -2.198764 13 6 0 -0.031445 1.471827 -1.603392 14 1 0 -0.826242 1.043626 -2.198325 15 1 0 -0.039601 2.551840 -1.611907 16 1 0 -0.041309 -2.549639 -1.613367 17 16 0 -2.058506 0.001240 0.779032 18 8 0 -1.799458 -0.003263 2.159536 19 8 0 -3.158479 -0.001284 -0.096820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473187 0.000000 3 C 2.527069 1.488152 0.000000 4 C 2.832911 2.527071 1.473187 0.000000 5 C 2.438210 2.875048 2.468948 1.346697 0.000000 6 C 1.346698 2.468947 2.875044 2.438207 1.458312 7 H 1.090244 2.187603 3.499428 3.923080 3.441837 8 H 3.923083 3.499432 2.187605 1.090247 2.129659 9 H 3.393780 3.962772 3.470678 2.134082 1.089204 10 H 2.134084 3.470678 3.962769 3.393776 2.184251 11 C 3.780798 2.486522 1.343670 2.441626 3.674735 12 H 4.223070 2.774323 2.143645 3.453965 4.602377 13 C 2.441630 1.343671 2.486521 3.780799 4.218207 14 H 3.453957 2.143630 2.774297 4.223045 4.921498 15 H 2.702662 2.137503 3.487217 4.664375 4.878386 16 H 4.664377 3.487223 2.137507 2.702658 4.044635 17 S 4.339516 3.482745 3.482844 4.339763 4.987099 18 O 4.618884 4.161899 4.160554 4.616695 4.998099 19 O 5.287826 4.191820 4.190785 5.286342 6.102592 6 7 8 9 10 6 C 0.000000 7 H 2.129656 0.000000 8 H 3.441837 5.013195 0.000000 9 H 2.184254 4.305574 2.493052 0.000000 10 H 1.089204 2.493051 4.305573 2.458044 0.000000 11 C 4.218202 4.658841 2.637932 4.573250 5.305172 12 H 4.921516 4.927519 3.719108 5.562593 6.005462 13 C 3.674738 2.637938 4.658843 5.305177 4.573255 14 H 4.602363 3.719111 4.927492 6.005443 5.562583 15 H 4.044639 2.438536 5.614369 5.937458 4.765896 16 H 4.878383 5.614370 2.438525 4.765888 5.937454 17 S 4.986976 4.798938 4.799334 5.846054 5.845870 18 O 4.999125 5.056926 5.053390 5.682792 5.684301 19 O 6.103244 5.667825 5.665374 7.018771 7.019721 11 12 13 14 15 11 C 0.000000 12 H 1.081208 0.000000 13 C 2.941459 2.701792 0.000000 14 H 2.701767 2.084206 1.081205 0.000000 15 H 4.021485 3.724244 1.080077 1.799277 0.000000 16 H 1.080082 1.799271 4.021491 3.724225 5.101479 17 S 3.456600 3.386603 3.456522 3.386695 4.037094 18 O 4.408875 4.584358 4.411506 4.586293 4.883588 19 O 3.768317 3.306623 3.770697 3.308699 4.305964 16 17 18 19 16 H 0.000000 17 S 4.037281 0.000000 18 O 4.879541 1.404606 0.000000 19 O 4.302415 1.406081 2.634025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702077 0.5872352 0.5677755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5893350966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.127320875029E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.81D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.21D-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 0.000074880 -0.000006297 -0.000079674 2 6 0.000152127 0.000004545 -0.000191550 3 6 0.000151714 -0.000004119 -0.000190823 4 6 0.000074419 0.000006429 -0.000079231 5 6 -0.000010584 -0.000003938 0.000020204 6 6 -0.000010464 0.000004009 0.000020049 7 1 0.000006550 -0.000000668 -0.000007452 8 1 0.000006484 0.000000677 -0.000007398 9 1 -0.000008735 0.000000925 0.000006799 10 1 -0.000008729 -0.000000925 0.000006788 11 6 0.000225966 0.000006197 -0.000282113 12 1 0.000025275 0.000000098 -0.000028614 13 6 0.000227761 -0.000005940 -0.000284055 14 1 0.000025466 -0.000000067 -0.000028796 15 1 0.000019213 -0.000000414 -0.000024905 16 1 0.000018992 0.000000429 -0.000024661 17 16 -0.000408469 0.000011461 0.000703024 18 8 -0.000600160 -0.000007028 0.000382491 19 8 0.000038295 -0.000005376 0.000089916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703024 RMS 0.000167027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007753840 at pt 143 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.48081 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.937951 1.416471 -0.160574 2 6 0 0.885621 0.744669 -0.942609 3 6 0 0.885125 -0.743456 -0.943047 4 6 0 1.937108 -1.416420 -0.161543 5 6 0 2.868141 -0.729645 0.527742 6 6 0 2.868561 0.728667 0.528256 7 1 0 1.926600 2.506616 -0.169621 8 1 0 1.925109 -2.506555 -0.171341 9 1 0 3.645038 -1.229935 1.104366 10 1 0 3.645734 1.228097 1.105255 11 6 0 -0.024594 -1.469568 -1.614301 12 1 0 -0.817356 -1.040304 -2.211179 13 6 0 -0.023517 1.471778 -1.613576 14 1 0 -0.816451 1.043366 -2.210830 15 1 0 -0.031594 2.551770 -1.622398 16 1 0 -0.033394 -2.549556 -1.623746 17 16 0 -2.063803 0.001403 0.788194 18 8 0 -1.815304 -0.003463 2.170688 19 8 0 -3.157917 -0.001435 -0.094997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473192 0.000000 3 C 2.527051 1.488125 0.000000 4 C 2.832891 2.527053 1.473193 0.000000 5 C 2.438205 2.875051 2.468959 1.346698 0.000000 6 C 1.346699 2.468958 2.875047 2.438201 1.458312 7 H 1.090241 2.187602 3.499403 3.923058 3.441830 8 H 3.923062 3.499407 2.187604 1.090245 2.129656 9 H 3.393771 3.962770 3.470688 2.134086 1.089199 10 H 2.134088 3.470688 3.962766 3.393766 2.184244 11 C 3.780757 2.486465 1.343656 2.441640 3.674745 12 H 4.222847 2.774081 2.143530 3.453917 4.602291 13 C 2.441645 1.343657 2.486464 3.780759 4.218197 14 H 3.453909 2.143514 2.774053 4.222821 4.921337 15 H 2.702765 2.137524 3.487178 4.664378 4.878447 16 H 4.664380 3.487184 2.137528 2.702760 4.044735 17 S 4.349324 3.499604 3.499741 4.349657 4.992628 18 O 4.640897 4.188952 4.187512 4.638572 5.016101 19 O 5.289861 4.198251 4.197139 5.288278 6.101759 6 7 8 9 10 6 C 0.000000 7 H 2.129654 0.000000 8 H 3.441831 5.013171 0.000000 9 H 2.184247 4.305563 2.493059 0.000000 10 H 1.089199 2.493058 4.305563 2.458032 0.000000 11 C 4.218191 4.658787 2.637957 4.573267 5.305157 12 H 4.921356 4.927260 3.719132 5.562531 6.005293 13 C 3.674748 2.637963 4.658789 5.305163 4.573272 14 H 4.602276 3.719135 4.927231 6.005273 5.562521 15 H 4.044739 2.438672 5.614348 5.937520 4.766019 16 H 4.878443 5.614350 2.438660 4.766010 5.937515 17 S 4.992464 4.807995 4.808532 5.848677 5.848429 18 O 5.017189 5.077340 5.073585 5.697070 5.698668 19 O 6.102453 5.669938 5.667328 7.016258 7.017265 11 12 13 14 15 11 C 0.000000 12 H 1.081203 0.000000 13 C 2.941346 2.701456 0.000000 14 H 2.701430 2.083671 1.081200 0.000000 15 H 4.021353 3.723854 1.080059 1.799316 0.000000 16 H 1.080065 1.799309 4.021359 3.723833 5.101327 17 S 3.477659 3.411015 3.477538 3.411117 4.055268 18 O 4.436468 4.612125 4.439312 4.614246 4.909006 19 O 3.779075 3.322002 3.781653 3.324278 4.315751 16 17 18 19 16 H 0.000000 17 S 4.055540 0.000000 18 O 4.904643 1.404659 0.000000 19 O 4.311918 1.406100 2.633618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629137 0.5853493 0.5649189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3230347315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000001 0.000059 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) = -0.128045340289E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072159 -0.000006099 -0.000076832 2 6 0.000145076 0.000004426 -0.000181844 3 6 0.000144642 -0.000003997 -0.000181065 4 6 0.000071669 0.000006227 -0.000076352 5 6 -0.000008845 -0.000003814 0.000016598 6 6 -0.000008723 0.000003894 0.000016424 7 1 0.000006304 -0.000000648 -0.000007170 8 1 0.000006235 0.000000656 -0.000007111 9 1 -0.000008209 0.000000896 0.000006104 10 1 -0.000008203 -0.000000894 0.000006090 11 6 0.000214723 0.000005944 -0.000266307 12 1 0.000024066 0.000000061 -0.000026937 13 6 0.000216627 -0.000005716 -0.000268351 14 1 0.000024271 -0.000000032 -0.000027128 15 1 0.000018259 -0.000000399 -0.000023505 16 1 0.000018024 0.000000411 -0.000023247 17 16 -0.000391304 0.000012163 0.000674729 18 8 -0.000581665 -0.000007419 0.000361549 19 8 0.000044893 -0.000005661 0.000084354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674729 RMS 0.000159953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271694 at pt 143 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.72510 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940549 1.416464 -0.163507 2 6 0 0.891030 0.744661 -0.949319 3 6 0 0.890512 -0.743437 -0.949730 4 6 0 1.939687 -1.416408 -0.164456 5 6 0 2.868035 -0.729644 0.528453 6 6 0 2.868462 0.728668 0.528962 7 1 0 1.929398 2.506606 -0.172828 8 1 0 1.927877 -2.506540 -0.174519 9 1 0 3.642776 -1.229929 1.107965 10 1 0 3.643478 1.228090 1.108850 11 6 0 -0.016780 -1.469506 -1.624283 12 1 0 -0.807706 -1.040039 -2.223438 13 6 0 -0.015634 1.471729 -1.623643 14 1 0 -0.806721 1.043115 -2.223189 15 1 0 -0.023635 2.551703 -1.632756 16 1 0 -0.025538 -2.549475 -1.633979 17 16 0 -2.069096 0.001585 0.797379 18 8 0 -1.831368 -0.003684 2.181820 19 8 0 -3.157166 -0.001602 -0.093278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473197 0.000000 3 C 2.527034 1.488098 0.000000 4 C 2.832872 2.527036 1.473198 0.000000 5 C 2.438200 2.875054 2.468970 1.346699 0.000000 6 C 1.346700 2.468969 2.875049 2.438196 1.458311 7 H 1.090239 2.187601 3.499378 3.923036 3.441823 8 H 3.923040 3.499382 2.187603 1.090243 2.129654 9 H 3.393761 3.962768 3.470697 2.134090 1.089193 10 H 2.134091 3.470697 3.962763 3.393756 2.184237 11 C 3.780717 2.486409 1.343643 2.441655 3.674755 12 H 4.222633 2.773849 2.143420 3.453872 4.602209 13 C 2.441659 1.343644 2.486408 3.780720 4.218188 14 H 3.453863 2.143403 2.773818 4.222604 4.921183 15 H 2.702864 2.137545 3.487139 4.664380 4.878505 16 H 4.664382 3.487146 2.137549 2.702859 4.044832 17 S 4.359178 3.516456 3.516636 4.359606 4.998228 18 O 4.663125 4.216101 4.214555 4.660649 5.034385 19 O 5.291742 4.204475 4.203276 5.290052 6.100790 6 7 8 9 10 6 C 0.000000 7 H 2.129651 0.000000 8 H 3.441824 5.013147 0.000000 9 H 2.184241 4.305553 2.493066 0.000000 10 H 1.089194 2.493065 4.305553 2.458019 0.000000 11 C 4.218181 4.658734 2.637982 4.573283 5.305141 12 H 4.921203 4.927011 3.719155 5.562472 6.005130 13 C 3.674759 2.637989 4.658736 5.305148 4.573289 14 H 4.602193 3.719158 4.926979 6.005109 5.562461 15 H 4.044837 2.438803 5.614327 5.937580 4.766138 16 H 4.878500 5.614329 2.438790 4.766129 5.937574 17 S 4.998017 4.817094 4.817786 5.851373 5.851054 18 O 5.035542 5.097969 5.093971 5.711663 5.713359 19 O 6.101530 5.671911 5.669125 7.013628 7.014700 11 12 13 14 15 11 C 0.000000 12 H 1.081200 0.000000 13 C 2.941235 2.701132 0.000000 14 H 2.701103 2.083153 1.081196 0.000000 15 H 4.021223 3.723477 1.080041 1.799353 0.000000 16 H 1.080048 1.799346 4.021230 3.723454 5.101178 17 S 3.498651 3.435319 3.498482 3.435434 4.073398 18 O 4.464055 4.639850 4.467133 4.642175 4.934459 19 O 3.789557 3.337048 3.792354 3.339543 4.325318 16 17 18 19 16 H 0.000000 17 S 4.073762 0.000000 18 O 4.929746 1.404713 0.000000 19 O 4.321170 1.406121 2.633214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558093 0.5834430 0.5620785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0594661655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000001 0.000057 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) = -0.128736920860E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.83D-08 Max=2.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.51D-09 Max=5.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069423 -0.000005889 -0.000073959 2 6 0.000137961 0.000004297 -0.000172128 3 6 0.000137500 -0.000003864 -0.000171294 4 6 0.000068904 0.000006013 -0.000073438 5 6 -0.000007071 -0.000003684 0.000013104 6 6 -0.000006942 0.000003774 0.000012911 7 1 0.000006058 -0.000000627 -0.000006886 8 1 0.000005985 0.000000634 -0.000006823 9 1 -0.000007672 0.000000865 0.000005424 10 1 -0.000007666 -0.000000862 0.000005410 11 6 0.000203373 0.000005678 -0.000250565 12 1 0.000022833 0.000000028 -0.000025272 13 6 0.000205396 -0.000005478 -0.000252724 14 1 0.000023050 -0.000000002 -0.000025470 15 1 0.000017301 -0.000000382 -0.000022120 16 1 0.000017050 0.000000392 -0.000021845 17 16 -0.000374158 0.000012893 0.000646341 18 8 -0.000562869 -0.000007831 0.000340450 19 8 0.000051542 -0.000005957 0.000078886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646341 RMS 0.000152869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008866247 at pt 143 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.96939 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.943170 1.416458 -0.166468 2 6 0 0.896424 0.744653 -0.955977 3 6 0 0.895881 -0.743419 -0.956358 4 6 0 1.942288 -1.416395 -0.167395 5 6 0 2.867990 -0.729642 0.529058 6 6 0 2.868424 0.728668 0.529560 7 1 0 1.932221 2.506597 -0.176060 8 1 0 1.930665 -2.506525 -0.177717 9 1 0 3.640605 -1.229924 1.111394 10 1 0 3.641314 1.228083 1.112275 11 6 0 -0.009025 -1.469444 -1.634130 12 1 0 -0.798138 -1.039782 -2.235526 13 6 0 -0.007802 1.471682 -1.633584 14 1 0 -0.797063 1.042872 -2.235387 15 1 0 -0.015730 2.551637 -1.642975 16 1 0 -0.017748 -2.549396 -1.644059 17 16 0 -2.074382 0.001787 0.806588 18 8 0 -1.847663 -0.003929 2.192928 19 8 0 -3.156209 -0.001787 -0.091675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473202 0.000000 3 C 2.527015 1.488071 0.000000 4 C 2.832853 2.527018 1.473203 0.000000 5 C 2.438195 2.875056 2.468980 1.346700 0.000000 6 C 1.346701 2.468979 2.875051 2.438190 1.458311 7 H 1.090237 2.187600 3.499352 3.923015 3.441817 8 H 3.923019 3.499357 2.187602 1.090241 2.129653 9 H 3.393752 3.962765 3.470705 2.134093 1.089188 10 H 2.134095 3.470705 3.962760 3.393746 2.184230 11 C 3.780678 2.486354 1.343630 2.441668 3.674766 12 H 4.222426 2.773624 2.143316 3.453829 4.602130 13 C 2.441674 1.343632 2.486352 3.780681 4.218178 14 H 3.453820 2.143297 2.773591 4.222396 4.921034 15 H 2.702960 2.137565 3.487100 4.664381 4.878561 16 H 4.664383 3.487108 2.137569 2.702955 4.044925 17 S 4.369080 3.533295 3.533522 4.369613 5.003904 18 O 4.685580 4.243347 4.241684 4.682938 5.052969 19 O 5.293457 4.210466 4.209172 5.291646 6.099677 6 7 8 9 10 6 C 0.000000 7 H 2.129649 0.000000 8 H 3.441817 5.013123 0.000000 9 H 2.184234 4.305543 2.493073 0.000000 10 H 1.089188 2.493072 4.305542 2.458007 0.000000 11 C 4.218170 4.658681 2.638005 4.573299 5.305126 12 H 4.921056 4.926770 3.719177 5.562415 6.004974 13 C 3.674770 2.638013 4.658684 5.305134 4.573306 14 H 4.602113 3.719181 4.926736 6.004951 5.562404 15 H 4.044931 2.438930 5.614306 5.937637 4.766253 16 H 4.878556 5.614309 2.438916 4.766243 5.937630 17 S 5.003642 4.826235 4.827100 5.854152 5.853754 18 O 5.054202 5.118825 5.114558 5.726592 5.728397 19 O 6.100467 5.673732 5.670750 7.010876 7.012018 11 12 13 14 15 11 C 0.000000 12 H 1.081197 0.000000 13 C 2.941127 2.700818 0.000000 14 H 2.700786 2.082654 1.081193 0.000000 15 H 4.021096 3.723112 1.080025 1.799390 0.000000 16 H 1.080032 1.799382 4.021103 3.723088 5.101033 17 S 3.519563 3.459497 3.519344 3.459626 4.091472 18 O 4.491625 4.667515 4.494965 4.670067 4.959945 19 O 3.799731 3.351720 3.802770 3.354457 4.334641 16 17 18 19 16 H 0.000000 17 S 4.091937 0.000000 18 O 4.954842 1.404768 0.000000 19 O 4.330143 1.406143 2.632815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488976 0.5815166 0.5592551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7987318063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000376 0.000001 -0.000478 Rot= 1.000000 0.000001 0.000056 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) = -0.129395611557E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.84D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.16D-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 0.000066679 -0.000005664 -0.000071054 2 6 0.000130796 0.000004161 -0.000162424 3 6 0.000130311 -0.000003721 -0.000161535 4 6 0.000066128 0.000005787 -0.000070493 5 6 -0.000005249 -0.000003543 0.000009720 6 6 -0.000005115 0.000003642 0.000009506 7 1 0.000005812 -0.000000604 -0.000006601 8 1 0.000005735 0.000000611 -0.000006532 9 1 -0.000007124 0.000000832 0.000004765 10 1 -0.000007117 -0.000000827 0.000004748 11 6 0.000191942 0.000005399 -0.000234912 12 1 0.000021578 -0.000000002 -0.000023620 13 6 0.000194095 -0.000005227 -0.000237195 14 1 0.000021810 0.000000027 -0.000023831 15 1 0.000016340 -0.000000366 -0.000020748 16 1 0.000016074 0.000000373 -0.000020459 17 16 -0.000357099 0.000013644 0.000617896 18 8 -0.000543810 -0.000008260 0.000319208 19 8 0.000058215 -0.000006261 0.000073561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617896 RMS 0.000145792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009553215 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.21369 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.945818 1.416452 -0.169460 2 6 0 0.901799 0.744644 -0.962578 3 6 0 0.901228 -0.743400 -0.962925 4 6 0 1.944912 -1.416382 -0.170362 5 6 0 2.868012 -0.729641 0.529551 6 6 0 2.868453 0.728669 0.530045 7 1 0 1.935069 2.506588 -0.179319 8 1 0 1.933475 -2.506510 -0.180937 9 1 0 3.638538 -1.229918 1.114641 10 1 0 3.639256 1.228076 1.115516 11 6 0 -0.001339 -1.469384 -1.643830 12 1 0 -0.788667 -1.039533 -2.247424 13 6 0 -0.000030 1.471636 -1.643389 14 1 0 -0.787491 1.042638 -2.247408 15 1 0 -0.007887 2.551573 -1.653047 16 1 0 -0.010033 -2.549318 -1.653975 17 16 0 -2.079661 0.002012 0.815822 18 8 0 -1.864202 -0.004202 2.204012 19 8 0 -3.155028 -0.001992 -0.090200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473207 0.000000 3 C 2.526997 1.488044 0.000000 4 C 2.832834 2.527000 1.473207 0.000000 5 C 2.438190 2.875058 2.468990 1.346701 0.000000 6 C 1.346702 2.468989 2.875052 2.438184 1.458310 7 H 1.090234 2.187599 3.499327 3.922993 3.441810 8 H 3.922998 3.499332 2.187601 1.090239 2.129651 9 H 3.393742 3.962761 3.470713 2.134097 1.089182 10 H 2.134098 3.470713 3.962755 3.393735 2.184223 11 C 3.780640 2.486300 1.343619 2.441682 3.674776 12 H 4.222228 2.773408 2.143216 3.453789 4.602056 13 C 2.441688 1.343620 2.486298 3.780643 4.218169 14 H 3.453779 2.143196 2.773373 4.222195 4.920891 15 H 2.703053 2.137584 3.487062 4.664381 4.878616 16 H 4.664383 3.487070 2.137589 2.703047 4.045016 17 S 4.379030 3.550114 3.550391 4.379680 5.009664 18 O 4.708278 4.270693 4.268900 4.705450 5.071876 19 O 5.294988 4.216201 4.214801 5.293045 6.098407 6 7 8 9 10 6 C 0.000000 7 H 2.129648 0.000000 8 H 3.441811 5.013099 0.000000 9 H 2.184227 4.305533 2.493080 0.000000 10 H 1.089183 2.493079 4.305532 2.457994 0.000000 11 C 4.218160 4.658629 2.638028 4.573315 5.305112 12 H 4.920915 4.926538 3.719200 5.562362 6.004824 13 C 3.674780 2.638036 4.658632 5.305120 4.573322 14 H 4.602037 3.719204 4.926501 6.004799 5.562349 15 H 4.045022 2.439053 5.614285 5.937692 4.766365 16 H 4.878609 5.614288 2.439037 4.766353 5.937684 17 S 5.009345 4.835418 4.836473 5.857026 5.856540 18 O 5.073194 5.139922 5.135356 5.741887 5.743813 19 O 6.099254 5.675386 5.672188 7.007995 7.009216 11 12 13 14 15 11 C 0.000000 12 H 1.081195 0.000000 13 C 2.941021 2.700514 0.000000 14 H 2.700481 2.082171 1.081191 0.000000 15 H 4.020973 3.722760 1.080008 1.799425 0.000000 16 H 1.080017 1.799417 4.020981 3.722734 5.100891 17 S 3.540384 3.483526 3.540110 3.483673 4.109480 18 O 4.519171 4.695100 4.522801 4.697905 4.985458 19 O 3.809563 3.365973 3.812872 3.368980 4.343694 16 17 18 19 16 H 0.000000 17 S 4.110054 0.000000 18 O 4.979922 1.404825 0.000000 19 O 4.338809 1.406167 2.632421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421827 0.5795700 0.5564494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5409447115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000376 0.000001 -0.000475 Rot= 1.000000 0.000001 0.000054 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) = -0.130021489515E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.85D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.25D-09 Max=5.55D-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 0.000063940 -0.000005424 -0.000068129 2 6 0.000123605 0.000004015 -0.000152754 3 6 0.000123097 -0.000003565 -0.000151807 4 6 0.000063350 0.000005544 -0.000067521 5 6 -0.000003378 -0.000003389 0.000006453 6 6 -0.000003237 0.000003500 0.000006216 7 1 0.000005568 -0.000000579 -0.000006315 8 1 0.000005484 0.000000585 -0.000006239 9 1 -0.000006565 0.000000796 0.000004127 10 1 -0.000006556 -0.000000790 0.000004107 11 6 0.000180461 0.000005108 -0.000219385 12 1 0.000020305 -0.000000029 -0.000021987 13 6 0.000182758 -0.000004963 -0.000221802 14 1 0.000020554 0.000000052 -0.000022210 15 1 0.000015378 -0.000000349 -0.000019392 16 1 0.000015095 0.000000353 -0.000019086 17 16 -0.000340210 0.000014432 0.000589455 18 8 -0.000524532 -0.000008718 0.000297842 19 8 0.000064883 -0.000006579 0.000068428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589455 RMS 0.000138742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010351492 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.45798 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.948495 1.416446 -0.172483 2 6 0 0.907149 0.744636 -0.969115 3 6 0 0.906547 -0.743380 -0.969425 4 6 0 1.947563 -1.416369 -0.173357 5 6 0 2.868110 -0.729639 0.529922 6 6 0 2.868560 0.728670 0.530407 7 1 0 1.937945 2.506580 -0.182605 8 1 0 1.936309 -2.506494 -0.184179 9 1 0 3.636589 -1.229912 1.117691 10 1 0 3.637316 1.228070 1.118559 11 6 0 0.006268 -1.469326 -1.653371 12 1 0 -0.779310 -1.039294 -2.259111 13 6 0 0.007673 1.471592 -1.653048 14 1 0 -0.778021 1.042412 -2.259233 15 1 0 -0.000115 2.551511 -1.662962 16 1 0 -0.002405 -2.549243 -1.663716 17 16 0 -2.084932 0.002263 0.825080 18 8 0 -1.881003 -0.004507 2.215066 19 8 0 -3.153604 -0.002219 -0.088864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473211 0.000000 3 C 2.526979 1.488017 0.000000 4 C 2.832815 2.526982 1.473212 0.000000 5 C 2.438184 2.875059 2.469000 1.346702 0.000000 6 C 1.346703 2.468998 2.875052 2.438179 1.458309 7 H 1.090232 2.187597 3.499301 3.922972 3.441804 8 H 3.922977 3.499306 2.187600 1.090237 2.129650 9 H 3.393732 3.962757 3.470720 2.134100 1.089177 10 H 2.134102 3.470720 3.962751 3.393725 2.184215 11 C 3.780602 2.486247 1.343608 2.441695 3.674785 12 H 4.222037 2.773201 2.143121 3.453750 4.601985 13 C 2.441702 1.343610 2.486245 3.780606 4.218160 14 H 3.453740 2.143099 2.773162 4.222001 4.920754 15 H 2.703143 2.137603 3.487024 4.664381 4.878668 16 H 4.664383 3.487033 2.137609 2.703136 4.045103 17 S 4.389030 3.566904 3.567237 4.389808 5.015518 18 O 4.731232 4.298141 4.296202 4.728197 5.091130 19 O 5.296321 4.221653 4.220134 5.294229 6.096972 6 7 8 9 10 6 C 0.000000 7 H 2.129646 0.000000 8 H 3.441804 5.013075 0.000000 9 H 2.184219 4.305523 2.493087 0.000000 10 H 1.089177 2.493086 4.305522 2.457982 0.000000 11 C 4.218150 4.658578 2.638049 4.573329 5.305097 12 H 4.920779 4.926314 3.719221 5.562310 6.004679 13 C 3.674791 2.638059 4.658582 5.305106 4.573338 14 H 4.601965 3.719226 4.926274 6.004653 5.562297 15 H 4.045110 2.439170 5.614264 5.937744 4.766472 16 H 4.878661 5.614266 2.439153 4.766460 5.937736 17 S 5.015136 4.844644 4.845911 5.860007 5.859424 18 O 5.092542 5.161274 5.156374 5.757576 5.759637 19 O 6.097881 5.676859 5.673420 7.004979 7.006288 11 12 13 14 15 11 C 0.000000 12 H 1.081194 0.000000 13 C 2.940918 2.700222 0.000000 14 H 2.700186 2.081706 1.081189 0.000000 15 H 4.020853 3.722421 1.079993 1.799460 0.000000 16 H 1.080002 1.799451 4.020861 3.722393 5.100754 17 S 3.561097 3.507382 3.560764 3.507551 4.127406 18 O 4.546679 4.722582 4.550634 4.725670 5.010995 19 O 3.819015 3.379759 3.822624 3.383068 4.352449 16 17 18 19 16 H 0.000000 17 S 4.128100 0.000000 18 O 5.004974 1.404882 0.000000 19 O 4.347131 1.406191 2.632035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356694 0.5776033 0.5536623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2862319980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000375 0.000001 -0.000472 Rot= 1.000000 0.000001 0.000053 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) = -0.130614730490E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.86D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.11D-09 Max=5.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061210 -0.000005166 -0.000065198 2 6 0.000116424 0.000003861 -0.000143147 3 6 0.000115882 -0.000003393 -0.000142125 4 6 0.000060578 0.000005285 -0.000064541 5 6 -0.000001455 -0.000003225 0.000003313 6 6 -0.000001307 0.000003347 0.000003051 7 1 0.000005324 -0.000000554 -0.000006027 8 1 0.000005235 0.000000558 -0.000005945 9 1 -0.000005992 0.000000758 0.000003512 10 1 -0.000005983 -0.000000749 0.000003492 11 6 0.000168971 0.000004804 -0.000204026 12 1 0.000019017 -0.000000051 -0.000020379 13 6 0.000171422 -0.000004688 -0.000206587 14 1 0.000019285 0.000000074 -0.000020613 15 1 0.000014421 -0.000000332 -0.000018059 16 1 0.000014119 0.000000331 -0.000017732 17 16 -0.000323574 0.000015257 0.000561089 18 8 -0.000505090 -0.000009205 0.000276376 19 8 0.000071513 -0.000006910 0.000063549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561089 RMS 0.000131743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011284720 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.70227 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951205 1.416440 -0.175540 2 6 0 0.912471 0.744629 -0.975581 3 6 0 0.911833 -0.743361 -0.975849 4 6 0 1.950243 -1.416356 -0.176382 5 6 0 2.868294 -0.729637 0.530164 6 6 0 2.868755 0.728671 0.530639 7 1 0 1.940852 2.506571 -0.185921 8 1 0 1.939168 -2.506479 -0.187443 9 1 0 3.634775 -1.229905 1.120531 10 1 0 3.635512 1.228063 1.121390 11 6 0 0.013782 -1.469268 -1.662738 12 1 0 -0.770084 -1.039062 -2.270566 13 6 0 0.015296 1.471549 -1.662547 14 1 0 -0.768669 1.042195 -2.270842 15 1 0 0.007578 2.551452 -1.672709 16 1 0 0.005126 -2.549170 -1.673266 17 16 0 -2.090195 0.002545 0.834364 18 8 0 -1.898082 -0.004847 2.226086 19 8 0 -3.151915 -0.002472 -0.087681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473215 0.000000 3 C 2.526960 1.487990 0.000000 4 C 2.832797 2.526964 1.473216 0.000000 5 C 2.438179 2.875060 2.469009 1.346703 0.000000 6 C 1.346704 2.469008 2.875053 2.438173 1.458308 7 H 1.090230 2.187595 3.499275 3.922950 3.441797 8 H 3.922956 3.499281 2.187598 1.090235 2.129649 9 H 3.393722 3.962752 3.470727 2.134103 1.089171 10 H 2.134105 3.470727 3.962745 3.393714 2.184207 11 C 3.780566 2.486195 1.343597 2.441707 3.674795 12 H 4.221853 2.773001 2.143030 3.453714 4.601917 13 C 2.441715 1.343599 2.486194 3.780569 4.218152 14 H 3.453702 2.143007 2.772959 4.221814 4.920622 15 H 2.703230 2.137622 3.486987 4.664380 4.878718 16 H 4.664383 3.486997 2.137628 2.703222 4.045187 17 S 4.399081 3.583656 3.584050 4.400002 5.021478 18 O 4.754459 4.325691 4.323588 4.751191 5.110755 19 O 5.297439 4.226791 4.225140 5.295182 6.095361 6 7 8 9 10 6 C 0.000000 7 H 2.129645 0.000000 8 H 3.441798 5.013050 0.000000 9 H 2.184212 4.305513 2.493095 0.000000 10 H 1.089172 2.493093 4.305512 2.457969 0.000000 11 C 4.218141 4.658529 2.638069 4.573343 5.305082 12 H 4.920649 4.926098 3.719242 5.562261 6.004540 13 C 3.674801 2.638080 4.658532 5.305093 4.573353 14 H 4.601895 3.719247 4.926054 6.004512 5.562247 15 H 4.045195 2.439283 5.614242 5.937795 4.766576 16 H 4.878710 5.614245 2.439264 4.766562 5.937785 17 S 5.021025 4.853912 4.855415 5.863113 5.862422 18 O 5.112273 5.182897 5.177623 5.773693 5.775906 19 O 6.096340 5.678136 5.674428 7.001823 7.003230 11 12 13 14 15 11 C 0.000000 12 H 1.081193 0.000000 13 C 2.940818 2.699941 0.000000 14 H 2.699901 2.081257 1.081188 0.000000 15 H 4.020737 3.722094 1.079978 1.799494 0.000000 16 H 1.079988 1.799484 4.020746 3.722063 5.100622 17 S 3.581686 3.531038 3.581289 3.531233 4.145237 18 O 4.574135 4.749933 4.578453 4.753339 5.036548 19 O 3.828046 3.393026 3.831992 3.396672 4.360875 16 17 18 19 16 H 0.000000 17 S 4.146062 0.000000 18 O 5.029983 1.404939 0.000000 19 O 4.355073 1.406216 2.631658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293637 0.5756164 0.5508946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0347352120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000374 0.000001 -0.000468 Rot= 1.000000 0.000001 0.000051 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) = -0.131175622271E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.87D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058497 -0.000004888 -0.000062261 2 6 0.000109281 0.000003687 -0.000133630 3 6 0.000108710 -0.000003208 -0.000132540 4 6 0.000057821 0.000005006 -0.000061552 5 6 0.000000517 -0.000003037 0.000000304 6 6 0.000000678 0.000003173 0.000000013 7 1 0.000005084 -0.000000526 -0.000005741 8 1 0.000004988 0.000000531 -0.000005653 9 1 -0.000005409 0.000000716 0.000002923 10 1 -0.000005400 -0.000000706 0.000002900 11 6 0.000157506 0.000004483 -0.000188875 12 1 0.000017724 -0.000000069 -0.000018802 13 6 0.000160132 -0.000004391 -0.000191597 14 1 0.000018008 0.000000088 -0.000019051 15 1 0.000013469 -0.000000311 -0.000016744 16 1 0.000013145 0.000000310 -0.000016397 17 16 -0.000307282 0.000016120 0.000532885 18 8 -0.000485547 -0.000009721 0.000254826 19 8 0.000078077 -0.000007255 0.000058991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532885 RMS 0.000124822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012381994 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.94656 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.953950 1.416435 -0.178633 2 6 0 0.917759 0.744621 -0.981969 3 6 0 0.917081 -0.743341 -0.982189 4 6 0 1.952954 -1.416343 -0.179437 5 6 0 2.868577 -0.729634 0.530267 6 6 0 2.869050 0.728673 0.530728 7 1 0 1.943794 2.506563 -0.189267 8 1 0 1.942055 -2.506463 -0.190731 9 1 0 3.633113 -1.229898 1.123142 10 1 0 3.633862 1.228057 1.123991 11 6 0 0.021192 -1.469213 -1.671914 12 1 0 -0.761012 -1.038839 -2.281763 13 6 0 0.022828 1.471509 -1.671873 14 1 0 -0.759453 1.041986 -2.282212 15 1 0 0.015181 2.551395 -1.682274 16 1 0 0.012544 -2.549099 -1.682609 17 16 0 -2.095447 0.002861 0.843671 18 8 0 -1.915458 -0.005230 2.237067 19 8 0 -3.149939 -0.002754 -0.086666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473219 0.000000 3 C 2.526942 1.487963 0.000000 4 C 2.832778 2.526945 1.473220 0.000000 5 C 2.438174 2.875061 2.469018 1.346705 0.000000 6 C 1.346706 2.469017 2.875053 2.438167 1.458307 7 H 1.090227 2.187593 3.499249 3.922928 3.441790 8 H 3.922934 3.499256 2.187596 1.090233 2.129649 9 H 3.393712 3.962748 3.470733 2.134105 1.089165 10 H 2.134108 3.470733 3.962740 3.393704 2.184199 11 C 3.780530 2.486146 1.343588 2.441719 3.674804 12 H 4.221676 2.772809 2.142944 3.453679 4.601852 13 C 2.441727 1.343590 2.486144 3.780534 4.218144 14 H 3.453667 2.142918 2.772764 4.221634 4.920495 15 H 2.703313 2.137640 3.486952 4.664379 4.878766 16 H 4.664382 3.486962 2.137647 2.703305 4.045269 17 S 4.409185 3.600359 3.600820 4.410266 5.027555 18 O 4.777976 4.353342 4.351056 4.774447 5.130781 19 O 5.298325 4.231585 4.229785 5.295882 6.093563 6 7 8 9 10 6 C 0.000000 7 H 2.129644 0.000000 8 H 3.441791 5.013026 0.000000 9 H 2.184204 4.305503 2.493102 0.000000 10 H 1.089166 2.493100 4.305502 2.457956 0.000000 11 C 4.218131 4.658480 2.638088 4.573356 5.305067 12 H 4.920524 4.925890 3.719262 5.562214 6.004406 13 C 3.674811 2.638099 4.658484 5.305079 4.573367 14 H 4.601829 3.719267 4.925843 6.004376 5.562198 15 H 4.045277 2.439392 5.614221 5.937843 4.766676 16 H 4.878758 5.614225 2.439371 4.766660 5.937833 17 S 5.027023 4.863225 4.864989 5.866362 5.865549 18 O 5.132418 5.204807 5.199113 5.790275 5.792657 19 O 6.094620 5.679201 5.675192 6.998523 7.000039 11 12 13 14 15 11 C 0.000000 12 H 1.081194 0.000000 13 C 2.940722 2.699670 0.000000 14 H 2.699628 2.080826 1.081188 0.000000 15 H 4.020626 3.721779 1.079963 1.799527 0.000000 16 H 1.079974 1.799517 4.020636 3.721746 5.100495 17 S 3.602129 3.554461 3.601663 3.554688 4.162953 18 O 4.601520 4.777124 4.606248 4.780888 5.062107 19 O 3.836611 3.405715 3.840935 3.409740 4.368938 16 17 18 19 16 H 0.000000 17 S 4.163919 0.000000 18 O 5.054930 1.404996 0.000000 19 O 4.362592 1.406241 2.631290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232726 0.5736091 0.5481473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7866169249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000373 0.000001 -0.000463 Rot= 1.000000 0.000001 0.000049 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) = -0.131704571701E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.06D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.88D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-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 0.000055840 -0.000004590 -0.000059329 2 6 0.000102190 0.000003502 -0.000124248 3 6 0.000101584 -0.000003003 -0.000123073 4 6 0.000055112 0.000004709 -0.000058564 5 6 0.000002526 -0.000002852 -0.000002566 6 6 0.000002698 0.000003003 -0.000002885 7 1 0.000004847 -0.000000494 -0.000005455 8 1 0.000004744 0.000000499 -0.000005359 9 1 -0.000004815 0.000000673 0.000002361 10 1 -0.000004804 -0.000000661 0.000002333 11 6 0.000146121 0.000004159 -0.000173988 12 1 0.000016425 -0.000000088 -0.000017253 13 6 0.000148933 -0.000004095 -0.000176880 14 1 0.000016731 0.000000105 -0.000017518 15 1 0.000012531 -0.000000291 -0.000015460 16 1 0.000012184 0.000000287 -0.000015092 17 16 -0.000291414 0.000017029 0.000504888 18 8 -0.000465960 -0.000010275 0.000233267 19 8 0.000084527 -0.000007616 0.000054819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504888 RMS 0.000118006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013668619 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.19085 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.956736 1.416430 -0.181762 2 6 0 0.923008 0.744614 -0.988270 3 6 0 0.922283 -0.743322 -0.988435 4 6 0 1.955702 -1.416329 -0.182523 5 6 0 2.868972 -0.729631 0.530218 6 6 0 2.869458 0.728674 0.530665 7 1 0 1.946775 2.506555 -0.192645 8 1 0 1.944973 -2.506447 -0.194041 9 1 0 3.631626 -1.229891 1.125505 10 1 0 3.632388 1.228052 1.126341 11 6 0 0.028480 -1.469159 -1.680879 12 1 0 -0.752117 -1.038625 -2.292671 13 6 0 0.030257 1.471471 -1.681007 14 1 0 -0.750394 1.041786 -2.293317 15 1 0 0.022681 2.551341 -1.691643 16 1 0 0.019835 -2.549031 -1.691725 17 16 0 -2.100690 0.003217 0.853001 18 8 0 -1.933148 -0.005661 2.247999 19 8 0 -3.147654 -0.003069 -0.085834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473223 0.000000 3 C 2.526923 1.487936 0.000000 4 C 2.832759 2.526927 1.473223 0.000000 5 C 2.438168 2.875062 2.469027 1.346706 0.000000 6 C 1.346707 2.469025 2.875052 2.438160 1.458305 7 H 1.090225 2.187591 3.499223 3.922907 3.441783 8 H 3.922913 3.499230 2.187594 1.090232 2.129648 9 H 3.393702 3.962742 3.470739 2.134108 1.089159 10 H 2.134110 3.470739 3.962733 3.393692 2.184190 11 C 3.780496 2.486097 1.343578 2.441730 3.674812 12 H 4.221507 2.772625 2.142861 3.453646 4.601790 13 C 2.441739 1.343581 2.486096 3.780500 4.218136 14 H 3.453632 2.142833 2.772575 4.221461 4.920374 15 H 2.703393 2.137658 3.486917 4.664378 4.878813 16 H 4.664381 3.486928 2.137666 2.703384 4.045347 17 S 4.419345 3.617000 3.617536 4.420603 5.033765 18 O 4.801799 4.381093 4.378600 4.797976 5.151239 19 O 5.298960 4.236001 4.234035 5.296309 6.091568 6 7 8 9 10 6 C 0.000000 7 H 2.129643 0.000000 8 H 3.441784 5.013002 0.000000 9 H 2.184196 4.305493 2.493109 0.000000 10 H 1.089160 2.493107 4.305491 2.457943 0.000000 11 C 4.218122 4.658433 2.638105 4.573368 5.305052 12 H 4.920404 4.925691 3.719281 5.562168 6.004278 13 C 3.674820 2.638117 4.658437 5.305066 4.573380 14 H 4.601765 3.719287 4.925639 6.004245 5.562152 15 H 4.045356 2.439496 5.614200 5.937889 4.766772 16 H 4.878803 5.614204 2.439473 4.766754 5.937877 17 S 5.033145 4.872581 4.874639 5.869775 5.868826 18 O 5.153009 5.227023 5.220854 5.807361 5.809935 19 O 6.092713 5.680038 5.675691 6.995075 6.996713 11 12 13 14 15 11 C 0.000000 12 H 1.081195 0.000000 13 C 2.940631 2.699412 0.000000 14 H 2.699365 2.080411 1.081189 0.000000 15 H 4.020519 3.721478 1.079949 1.799559 0.000000 16 H 1.079961 1.799548 4.020530 3.721442 5.100373 17 S 3.622403 3.577616 3.621864 3.577882 4.180532 18 O 4.628812 4.804117 4.634001 4.808285 5.087662 19 O 3.844661 3.417763 3.849411 3.422216 4.376603 16 17 18 19 16 H 0.000000 17 S 4.181653 0.000000 18 O 5.079794 1.405052 0.000000 19 O 4.369645 1.406266 2.630933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174045 0.5715813 0.5454216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5420586540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000372 0.000001 -0.000459 Rot= 1.000000 0.000001 0.000047 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) = -0.132202108562E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.09D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.90D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.56D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053228 -0.000004272 -0.000056425 2 6 0.000095205 0.000003305 -0.000115022 3 6 0.000094559 -0.000002781 -0.000113758 4 6 0.000052440 0.000004391 -0.000055592 5 6 0.000004582 -0.000002647 -0.000005287 6 6 0.000004762 0.000002813 -0.000005636 7 1 0.000004616 -0.000000462 -0.000005171 8 1 0.000004505 0.000000466 -0.000005068 9 1 -0.000004212 0.000000625 0.000001828 10 1 -0.000004200 -0.000000612 0.000001799 11 6 0.000134852 0.000003820 -0.000159402 12 1 0.000015128 -0.000000098 -0.000015748 13 6 0.000137868 -0.000003781 -0.000162485 14 1 0.000015455 0.000000115 -0.000016027 15 1 0.000011604 -0.000000271 -0.000014205 16 1 0.000011232 0.000000263 -0.000013811 17 16 -0.000276067 0.000017985 0.000477199 18 8 -0.000446397 -0.000010864 0.000211708 19 8 0.000090840 -0.000007995 0.000051103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477199 RMS 0.000111323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015187191 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.43513 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.959568 1.416425 -0.184929 2 6 0 0.928210 0.744608 -0.994472 3 6 0 0.927433 -0.743301 -0.994575 4 6 0 1.958489 -1.416314 -0.185640 5 6 0 2.869494 -0.729627 0.530006 6 6 0 2.869995 0.728676 0.530437 7 1 0 1.949800 2.506547 -0.196057 8 1 0 1.947926 -2.506430 -0.197375 9 1 0 3.630337 -1.229883 1.127597 10 1 0 3.631114 1.228046 1.128419 11 6 0 0.035631 -1.469108 -1.689610 12 1 0 -0.743426 -1.038418 -2.303258 13 6 0 0.037568 1.471436 -1.689931 14 1 0 -0.741515 1.041595 -2.304128 15 1 0 0.030065 2.551290 -1.700796 16 1 0 0.026980 -2.548965 -1.700591 17 16 0 -2.105921 0.003619 0.862349 18 8 0 -1.951173 -0.006147 2.258875 19 8 0 -3.145035 -0.003423 -0.085199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473227 0.000000 3 C 2.526904 1.487909 0.000000 4 C 2.832740 2.526909 1.473227 0.000000 5 C 2.438163 2.875063 2.469035 1.346707 0.000000 6 C 1.346709 2.469034 2.875052 2.438154 1.458303 7 H 1.090222 2.187588 3.499197 3.922885 3.441777 8 H 3.922892 3.499205 2.187592 1.090230 2.129648 9 H 3.393692 3.962737 3.470744 2.134110 1.089153 10 H 2.134113 3.470745 3.962727 3.393681 2.184181 11 C 3.780462 2.486051 1.343569 2.441740 3.674820 12 H 4.221344 2.772448 2.142782 3.453615 4.601731 13 C 2.441750 1.343572 2.486050 3.780467 4.218129 14 H 3.453600 2.142751 2.772395 4.221295 4.920257 15 H 2.703470 2.137676 3.486883 4.664376 4.878858 16 H 4.664380 3.486896 2.137685 2.703460 4.045422 17 S 4.429561 3.633566 3.634184 4.431018 5.040125 18 O 4.825949 4.408939 4.406212 4.821792 5.172160 19 O 5.299328 4.240006 4.237851 5.296443 6.089368 6 7 8 9 10 6 C 0.000000 7 H 2.129642 0.000000 8 H 3.441778 5.012977 0.000000 9 H 2.184188 4.305482 2.493117 0.000000 10 H 1.089154 2.493114 4.305481 2.457930 0.000000 11 C 4.218113 4.658387 2.638120 4.573379 5.305037 12 H 4.920290 4.925499 3.719298 5.562124 6.004154 13 C 3.674829 2.638133 4.658392 5.305053 4.573392 14 H 4.601704 3.719305 4.925442 6.004119 5.562107 15 H 4.045432 2.439595 5.614179 5.937932 4.766863 16 H 4.878847 5.614184 2.439570 4.766844 5.937920 17 S 5.039406 4.881982 4.884367 5.873376 5.872273 18 O 5.174082 5.249563 5.242857 5.824995 5.827787 19 O 6.090612 5.680632 5.675904 6.991477 6.993253 11 12 13 14 15 11 C 0.000000 12 H 1.081197 0.000000 13 C 2.940545 2.699165 0.000000 14 H 2.699114 2.080014 1.081190 0.000000 15 H 4.020417 3.721190 1.079935 1.799591 0.000000 16 H 1.079948 1.799579 4.020429 3.721151 5.100256 17 S 3.642481 3.600459 3.641863 3.600774 4.197949 18 O 4.655983 4.830869 4.661697 4.835497 5.113197 19 O 3.852142 3.429100 3.857374 3.434037 4.383831 16 17 18 19 16 H 0.000000 17 S 4.199240 0.000000 18 O 5.104545 1.405108 0.000000 19 O 4.376180 1.406291 2.630589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117692 0.5695327 0.5427186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3012694133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000370 0.000001 -0.000453 Rot= 1.000000 0.000001 0.000044 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) = -0.132668885652E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.12D-07 Max=1.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.91D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.70D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050676 -0.000003929 -0.000053560 2 6 0.000088358 0.000003090 -0.000105989 3 6 0.000087669 -0.000002538 -0.000104626 4 6 0.000049826 0.000004051 -0.000052661 5 6 0.000006671 -0.000002420 -0.000007846 6 6 0.000006865 0.000002603 -0.000008232 7 1 0.000004391 -0.000000427 -0.000004891 8 1 0.000004270 0.000000431 -0.000004779 9 1 -0.000003602 0.000000575 0.000001330 10 1 -0.000003589 -0.000000560 0.000001297 11 6 0.000123738 0.000003469 -0.000145164 12 1 0.000013835 -0.000000104 -0.000014285 13 6 0.000126977 -0.000003457 -0.000148454 14 1 0.000014187 0.000000120 -0.000014583 15 1 0.000010696 -0.000000249 -0.000012984 16 1 0.000010296 0.000000239 -0.000012563 17 16 -0.000261324 0.000019002 0.000449904 18 8 -0.000426920 -0.000011502 0.000190179 19 8 0.000096981 -0.000008394 0.000047908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449904 RMS 0.000104804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016983175 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67942 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962451 1.416421 -0.188137 2 6 0 0.933360 0.744602 -1.000564 3 6 0 0.932522 -0.743280 -1.000595 4 6 0 1.961321 -1.416299 -0.188790 5 6 0 2.870160 -0.729623 0.529617 6 6 0 2.870678 0.728679 0.530028 7 1 0 1.952874 2.506540 -0.199505 8 1 0 1.950918 -2.506413 -0.200732 9 1 0 3.629273 -1.229875 1.129396 10 1 0 3.630069 1.228041 1.130199 11 6 0 0.042624 -1.469058 -1.698080 12 1 0 -0.734968 -1.038219 -2.313485 13 6 0 0.044744 1.471405 -1.698623 14 1 0 -0.732843 1.041412 -2.314611 15 1 0 0.037318 2.551243 -1.709713 16 1 0 0.033959 -2.548901 -1.709179 17 16 0 -2.111142 0.004074 0.871713 18 8 0 -1.969553 -0.006700 2.269682 19 8 0 -3.142056 -0.003821 -0.084780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473230 0.000000 3 C 2.526886 1.487883 0.000000 4 C 2.832721 2.526891 1.473231 0.000000 5 C 2.438157 2.875064 2.469044 1.346708 0.000000 6 C 1.346710 2.469042 2.875051 2.438147 1.458301 7 H 1.090220 2.187585 3.499171 3.922863 3.441770 8 H 3.922871 3.499179 2.187589 1.090228 2.129648 9 H 3.393681 3.962732 3.470749 2.134112 1.089146 10 H 2.134115 3.470750 3.962720 3.393669 2.184172 11 C 3.780430 2.486007 1.343561 2.441749 3.674828 12 H 4.221189 2.772279 2.142707 3.453584 4.601675 13 C 2.441760 1.343564 2.486005 3.780436 4.218122 14 H 3.453568 2.142673 2.772221 4.221135 4.920145 15 H 2.703544 2.137693 3.486850 4.664374 4.878901 16 H 4.664379 3.486864 2.137703 2.703533 4.045494 17 S 4.439838 3.650040 3.650749 4.441518 5.046653 18 O 4.850444 4.436876 4.433881 4.845908 5.193579 19 O 5.299411 4.243561 4.241192 5.296260 6.086955 6 7 8 9 10 6 C 0.000000 7 H 2.129641 0.000000 8 H 3.441771 5.012953 0.000000 9 H 2.184179 4.305471 2.493124 0.000000 10 H 1.089148 2.493121 4.305470 2.457916 0.000000 11 C 4.218104 4.658343 2.638132 4.573388 5.305023 12 H 4.920181 4.925315 3.719314 5.562083 6.004036 13 C 3.674838 2.638147 4.658348 5.305040 4.573403 14 H 4.601645 3.719321 4.925253 6.003998 5.562063 15 H 4.045505 2.439689 5.614158 5.937974 4.766951 16 H 4.878889 5.614164 2.439662 4.766930 5.937960 17 S 5.045823 4.891428 4.894181 5.877193 5.875918 18 O 5.195673 5.272447 5.265130 5.843224 5.846262 19 O 6.088310 5.680967 5.675808 6.987727 6.989659 11 12 13 14 15 11 C 0.000000 12 H 1.081200 0.000000 13 C 2.940463 2.698929 0.000000 14 H 2.698874 2.079633 1.081192 0.000000 15 H 4.020321 3.720915 1.079921 1.799622 0.000000 16 H 1.079936 1.799609 4.020334 3.720872 5.100146 17 S 3.662329 3.622943 3.661629 3.623318 4.215176 18 O 4.682999 4.857330 4.689310 4.862482 5.138696 19 O 3.858995 3.439649 3.864773 3.445136 4.390579 16 17 18 19 16 H 0.000000 17 S 4.216651 0.000000 18 O 5.129150 1.405162 0.000000 19 O 4.382143 1.406316 2.630258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063783 0.5674630 0.5400396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0644884748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000368 0.000001 -0.000447 Rot= 1.000000 0.000001 0.000042 0.000000 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) = -0.133105677409E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048206 -0.000003567 -0.000050743 2 6 0.000081666 0.000002861 -0.000097176 3 6 0.000080929 -0.000002278 -0.000095706 4 6 0.000047283 0.000003693 -0.000049766 5 6 0.000008787 -0.000002184 -0.000010248 6 6 0.000008995 0.000002385 -0.000010668 7 1 0.000004175 -0.000000389 -0.000004619 8 1 0.000004045 0.000000393 -0.000004498 9 1 -0.000002986 0.000000522 0.000000864 10 1 -0.000002972 -0.000000504 0.000000828 11 6 0.000112829 0.000003112 -0.000131318 12 1 0.000012553 -0.000000106 -0.000012870 13 6 0.000116314 -0.000003122 -0.000134839 14 1 0.000012932 0.000000119 -0.000013189 15 1 0.000009808 -0.000000226 -0.000011800 16 1 0.000009377 0.000000214 -0.000011348 17 16 -0.000247269 0.000020086 0.000423085 18 8 -0.000407594 -0.000012188 0.000168709 19 8 0.000102922 -0.000008819 0.000045301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423085 RMS 0.000098479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 295 Maximum DWI gradient std dev = 0.019116280 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.92370 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.965393 1.416418 -0.191388 2 6 0 0.938449 0.744598 -1.006532 3 6 0 0.937542 -0.743259 -1.006481 4 6 0 1.964204 -1.416284 -0.191974 5 6 0 2.870990 -0.729617 0.529036 6 6 0 2.871529 0.728681 0.529423 7 1 0 1.956005 2.506533 -0.202991 8 1 0 1.953952 -2.506395 -0.204111 9 1 0 3.628465 -1.229866 1.130872 10 1 0 3.629282 1.228037 1.131654 11 6 0 0.049435 -1.469009 -1.706258 12 1 0 -0.726779 -1.038029 -2.323308 13 6 0 0.051767 1.471376 -1.707056 14 1 0 -0.724408 1.041238 -2.324727 15 1 0 0.044423 2.551199 -1.718372 16 1 0 0.040747 -2.548840 -1.717457 17 16 0 -2.116351 0.004592 0.881085 18 8 0 -1.988311 -0.007330 2.280404 19 8 0 -3.138692 -0.004271 -0.084592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473234 0.000000 3 C 2.526867 1.487857 0.000000 4 C 2.832702 2.526873 1.473234 0.000000 5 C 2.438152 2.875065 2.469052 1.346710 0.000000 6 C 1.346711 2.469051 2.875050 2.438140 1.458299 7 H 1.090217 2.187582 3.499144 3.922841 3.441763 8 H 3.922850 3.499154 2.187586 1.090227 2.129648 9 H 3.393670 3.962726 3.470754 2.134114 1.089139 10 H 2.134117 3.470755 3.962713 3.393657 2.184163 11 C 3.780399 2.485964 1.343553 2.441756 3.674835 12 H 4.221040 2.772118 2.142635 3.453556 4.601622 13 C 2.441769 1.343556 2.485963 3.780406 4.218115 14 H 3.453538 2.142598 2.772054 4.220981 4.920039 15 H 2.703615 2.137711 3.486819 4.664372 4.878943 16 H 4.664378 3.486834 2.137721 2.703603 4.045563 17 S 4.450178 3.666403 3.667212 4.452108 5.053373 18 O 4.875304 4.464893 4.461593 4.870336 5.215534 19 O 5.299192 4.246628 4.244015 5.295739 6.084320 6 7 8 9 10 6 C 0.000000 7 H 2.129641 0.000000 8 H 3.441764 5.012928 0.000000 9 H 2.184171 4.305460 2.493131 0.000000 10 H 1.089141 2.493128 4.305459 2.457903 0.000000 11 C 4.218095 4.658300 2.638143 4.573396 5.305008 12 H 4.920077 4.925139 3.719329 5.562042 6.003922 13 C 3.674846 2.638159 4.658305 5.305027 4.573413 14 H 4.601589 3.719337 4.925071 6.003881 5.562021 15 H 4.045576 2.439779 5.614138 5.938014 4.767035 16 H 4.878929 5.614144 2.439749 4.767012 5.937998 17 S 5.052417 4.900920 4.904087 5.881258 5.879788 18 O 5.217824 5.295695 5.287682 5.862098 5.865416 19 O 6.085802 5.681029 5.675379 6.983828 6.985937 11 12 13 14 15 11 C 0.000000 12 H 1.081204 0.000000 13 C 2.940386 2.698706 0.000000 14 H 2.698644 2.079269 1.081195 0.000000 15 H 4.020230 3.720653 1.079907 1.799652 0.000000 16 H 1.079924 1.799639 4.020245 3.720605 5.100041 17 S 3.681912 3.645011 3.681123 3.645459 4.232177 18 O 4.709819 4.883438 4.716813 4.889190 5.164134 19 O 3.865154 3.449323 3.871557 3.455439 4.396803 16 17 18 19 16 H 0.000000 17 S 4.233853 0.000000 18 O 5.153566 1.405216 0.000000 19 O 4.387472 1.406340 2.629942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012454 0.5653718 0.5373863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8319908496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000366 0.000001 -0.000439 Rot= 1.000000 0.000002 0.000039 0.000001 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) = -0.133513375504E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.94D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045826 -0.000003181 -0.000047983 2 6 0.000075165 0.000002607 -0.000088615 3 6 0.000074383 -0.000002000 -0.000087032 4 6 0.000044819 0.000003313 -0.000046926 5 6 0.000010925 -0.000001929 -0.000012483 6 6 0.000011154 0.000002153 -0.000012947 7 1 0.000003968 -0.000000348 -0.000004351 8 1 0.000003827 0.000000355 -0.000004220 9 1 -0.000002366 0.000000466 0.000000434 10 1 -0.000002352 -0.000000445 0.000000393 11 6 0.000102152 0.000002747 -0.000117896 12 1 0.000011287 -0.000000105 -0.000011504 13 6 0.000105914 -0.000002775 -0.000121673 14 1 0.000011692 0.000000111 -0.000011851 15 1 0.000008945 -0.000000200 -0.000010656 16 1 0.000008481 0.000000190 -0.000010173 17 16 -0.000233996 0.000021249 0.000396825 18 8 -0.000388474 -0.000012937 0.000147318 19 8 0.000108648 -0.000009271 0.000043338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396825 RMS 0.000092377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021653094 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.16798 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.968402 1.416415 -0.194683 2 6 0 0.943469 0.744594 -1.012360 3 6 0 0.942481 -0.743237 -1.012213 4 6 0 1.967144 -1.416267 -0.195190 5 6 0 2.872007 -0.729611 0.528244 6 6 0 2.872570 0.728685 0.528603 7 1 0 1.959201 2.506527 -0.206518 8 1 0 1.957036 -2.506376 -0.207514 9 1 0 3.627949 -1.229856 1.131996 10 1 0 3.628791 1.228033 1.132752 11 6 0 0.056040 -1.468963 -1.714109 12 1 0 -0.718898 -1.037845 -2.332674 13 6 0 0.058617 1.471351 -1.715201 14 1 0 -0.716242 1.041073 -2.334433 15 1 0 0.051359 2.551159 -1.726742 16 1 0 0.047317 -2.548781 -1.725389 17 16 0 -2.121548 0.005182 0.890459 18 8 0 -2.007465 -0.008052 2.291025 19 8 0 -3.134915 -0.004781 -0.084656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473237 0.000000 3 C 2.526849 1.487831 0.000000 4 C 2.832682 2.526855 1.473237 0.000000 5 C 2.438146 2.875066 2.469061 1.346711 0.000000 6 C 1.346713 2.469059 2.875050 2.438133 1.458297 7 H 1.090215 2.187579 3.499118 3.922818 3.441755 8 H 3.922828 3.499129 2.187583 1.090225 2.129648 9 H 3.393659 3.962720 3.470759 2.134115 1.089133 10 H 2.134118 3.470760 3.962706 3.393645 2.184153 11 C 3.780369 2.485923 1.343545 2.441763 3.674841 12 H 4.220898 2.771964 2.142567 3.453528 4.601571 13 C 2.441777 1.343549 2.485922 3.780377 4.218109 14 H 3.453509 2.142526 2.771893 4.220834 4.919936 15 H 2.703683 2.137727 3.486789 4.664370 4.878983 16 H 4.664376 3.486806 2.137739 2.703670 4.045629 17 S 4.460583 3.682632 3.683554 4.462797 5.060308 18 O 4.900548 4.492977 4.489327 4.895084 5.238062 19 O 5.298655 4.249166 4.246273 5.294857 6.081458 6 7 8 9 10 6 C 0.000000 7 H 2.129640 0.000000 8 H 3.441756 5.012903 0.000000 9 H 2.184162 4.305449 2.493138 0.000000 10 H 1.089134 2.493134 4.305448 2.457889 0.000000 11 C 4.218087 4.658258 2.638151 4.573403 5.304993 12 H 4.919978 4.924970 3.719343 5.562004 6.003813 13 C 3.674853 2.638169 4.658265 5.305015 4.573421 14 H 4.601536 3.719351 4.924896 6.003769 5.561981 15 H 4.045643 2.439864 5.614118 5.938051 4.767115 16 H 4.878967 5.614126 2.439831 4.767089 5.938034 17 S 5.059211 4.910458 4.914094 5.885608 5.883916 18 O 5.240577 5.319329 5.310517 5.881670 5.885311 19 O 6.083086 5.680804 5.674595 6.979783 6.982093 11 12 13 14 15 11 C 0.000000 12 H 1.081210 0.000000 13 C 2.940315 2.698494 0.000000 14 H 2.698426 2.078921 1.081200 0.000000 15 H 4.020144 3.720403 1.079894 1.799682 0.000000 16 H 1.079912 1.799668 4.020161 3.720351 5.099941 17 S 3.701185 3.666596 3.700302 3.667136 4.248913 18 O 4.736392 4.909122 4.744173 4.915566 5.189486 19 O 3.870547 3.458027 3.877665 3.464865 4.402456 16 17 18 19 16 H 0.000000 17 S 4.250808 0.000000 18 O 5.177743 1.405268 0.000000 19 O 4.392100 1.406364 2.629641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963865 0.5632588 0.5347605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6040956604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\Ex3\ex3cheleIRC.chk" B after Tr= 0.000364 0.000001 -0.000431 Rot= 1.000000 0.000002 0.000035 0.000001 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) = -0.133892984688E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.96D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=5.89D-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 0.000043548 -0.000002779 -0.000045314 2 6 0.000068895 0.000002359 -0.000080331 3 6 0.000068032 -0.000001684 -0.000078614 4 6 0.000042466 0.000002912 -0.000044159 5 6 0.000013078 -0.000001665 -0.000014545 6 6 0.000013321 0.000001907 -0.000015057 7 1 0.000003770 -0.000000312 -0.000004090 8 1 0.000003617 0.000000309 -0.000003946 9 1 -0.000001750 0.000000407 0.000000039 10 1 -0.000001729 -0.000000384 -0.000000002 11 6 0.000091765 0.000002369 -0.000104929 12 1 0.000010036 -0.000000090 -0.000010197 13 6 0.000095811 -0.000002427 -0.000109003 14 1 0.000010481 0.000000110 -0.000010563 15 1 0.000008110 -0.000000183 -0.000009559 16 1 0.000007608 0.000000158 -0.000009033 17 16 -0.000221578 0.000022507 0.000371185 18 8 -0.000369612 -0.000013759 0.000126032 19 8 0.000114133 -0.000009753 0.000042088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371185 RMS 0.000086530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024671608 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.41226 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001498 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41226 2 -0.01735 -14.16798 3 -0.01731 -13.92370 4 -0.01727 -13.67942 5 -0.01722 -13.43513 6 -0.01717 -13.19085 7 -0.01712 -12.94656 8 -0.01706 -12.70227 9 -0.01700 -12.45798 10 -0.01694 -12.21369 11 -0.01688 -11.96939 12 -0.01681 -11.72510 13 -0.01673 -11.48081 14 -0.01666 -11.23652 15 -0.01658 -10.99222 16 -0.01650 -10.74793 17 -0.01641 -10.50363 18 -0.01632 -10.25934 19 -0.01623 -10.01504 20 -0.01613 -9.77075 21 -0.01604 -9.52646 22 -0.01593 -9.28216 23 -0.01583 -9.03787 24 -0.01572 -8.79357 25 -0.01560 -8.54928 26 -0.01548 -8.30498 27 -0.01536 -8.06069 28 -0.01523 -7.81640 29 -0.01510 -7.57211 30 -0.01495 -7.32782 31 -0.01480 -7.08352 32 -0.01464 -6.83923 33 -0.01447 -6.59494 34 -0.01429 -6.35065 35 -0.01409 -6.10635 36 -0.01388 -5.86206 37 -0.01366 -5.61777 38 -0.01341 -5.37348 39 -0.01315 -5.12919 40 -0.01286 -4.88491 41 -0.01255 -4.64064 42 -0.01221 -4.39638 43 -0.01184 -4.15212 44 -0.01143 -3.90788 45 -0.01098 -3.66364 46 -0.01049 -3.41940 47 -0.00995 -3.17517 48 -0.00935 -2.93094 49 -0.00869 -2.68671 50 -0.00797 -2.44248 51 -0.00718 -2.19824 52 -0.00634 -1.95399 53 -0.00543 -1.70974 54 -0.00448 -1.46548 55 -0.00351 -1.22122 56 -0.00254 -0.97695 57 -0.00162 -0.73270 58 -0.00082 -0.48845 59 -0.00023 -0.24424 60 0.00000 0.00000 61 -0.00030 0.24425 62 -0.00137 0.48846 63 -0.00339 0.73271 64 -0.00647 0.97697 65 -0.01052 1.22124 66 -0.01535 1.46551 67 -0.02076 1.70977 68 -0.02654 1.95403 69 -0.03251 2.19829 70 -0.03853 2.44255 71 -0.04447 2.68681 72 -0.05023 2.93108 73 -0.05571 3.17533 74 -0.06081 3.41958 75 -0.06548 3.66381 76 -0.06963 3.90800 77 -0.07324 4.15213 78 -0.07630 4.39614 79 -0.07883 4.64000 80 -0.08092 4.88376 81 -0.08267 5.12759 82 -0.08414 5.37155 83 -0.08539 5.61559 84 -0.08647 5.85962 85 -0.08740 6.10359 86 -0.08821 6.34753 87 -0.08895 6.59149 88 -0.08962 6.83553 89 -0.09026 7.07966 90 -0.09086 7.32385 91 -0.09145 7.56809 92 -0.09201 7.81236 93 -0.09256 8.05664 94 -0.09310 8.30093 95 -0.09362 8.54521 96 -0.09412 8.78950 97 -0.09461 9.03380 98 -0.09509 9.27809 99 -0.09556 9.52238 100 -0.09601 9.76667 101 -0.09644 10.01097 102 -0.09687 10.25526 103 -0.09728 10.49955 104 -0.09768 10.74385 105 -0.09807 10.98814 106 -0.09844 11.23243 107 -0.09881 11.47673 108 -0.09916 11.72102 109 -0.09950 11.96531 110 -0.09982 12.20961 111 -0.10014 12.45390 112 -0.10045 12.69819 113 -0.10074 12.94249 114 -0.10103 13.18678 115 -0.10130 13.43108 116 -0.10157 13.67537 117 -0.10182 13.91966 118 -0.10206 14.16396 119 -0.10230 14.40825 120 -0.10252 14.65254 121 -0.10274 14.89684 122 -0.10294 15.14113 123 -0.10314 15.38542 124 -0.10333 15.62972 125 -0.10351 15.87401 126 -0.10368 16.11830 127 -0.10385 16.36260 128 -0.10400 16.60689 129 -0.10415 16.85118 130 -0.10429 17.09548 131 -0.10442 17.33977 132 -0.10455 17.58406 133 -0.10467 17.82836 134 -0.10478 18.07265 135 -0.10488 18.31694 136 -0.10498 18.56124 137 -0.10507 18.80553 138 -0.10515 19.04983 139 -0.10522 19.29412 140 -0.10529 19.53841 141 -0.10536 19.78271 142 -0.10541 20.02701 143 -0.10546 20.27130 144 -0.10551 20.51560 145 -0.10555 20.75990 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.968402 1.416415 -0.194683 2 6 0 0.943469 0.744594 -1.012360 3 6 0 0.942481 -0.743237 -1.012213 4 6 0 1.967144 -1.416267 -0.195190 5 6 0 2.872007 -0.729611 0.528244 6 6 0 2.872570 0.728685 0.528603 7 1 0 1.959201 2.506527 -0.206518 8 1 0 1.957036 -2.506376 -0.207514 9 1 0 3.627949 -1.229856 1.131996 10 1 0 3.628791 1.228033 1.132752 11 6 0 0.056040 -1.468963 -1.714109 12 1 0 -0.718898 -1.037845 -2.332674 13 6 0 0.058617 1.471351 -1.715201 14 1 0 -0.716242 1.041073 -2.334433 15 1 0 0.051359 2.551159 -1.726742 16 1 0 0.047317 -2.548781 -1.725389 17 16 0 -2.121548 0.005182 0.890459 18 8 0 -2.007465 -0.008052 2.291025 19 8 0 -3.134915 -0.004781 -0.084656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473237 0.000000 3 C 2.526849 1.487831 0.000000 4 C 2.832682 2.526855 1.473237 0.000000 5 C 2.438146 2.875066 2.469061 1.346711 0.000000 6 C 1.346713 2.469059 2.875050 2.438133 1.458297 7 H 1.090215 2.187579 3.499118 3.922818 3.441755 8 H 3.922828 3.499129 2.187583 1.090225 2.129648 9 H 3.393659 3.962720 3.470759 2.134115 1.089133 10 H 2.134118 3.470760 3.962706 3.393645 2.184153 11 C 3.780369 2.485923 1.343545 2.441763 3.674841 12 H 4.220898 2.771964 2.142567 3.453528 4.601571 13 C 2.441777 1.343549 2.485922 3.780377 4.218109 14 H 3.453509 2.142526 2.771893 4.220834 4.919936 15 H 2.703683 2.137727 3.486789 4.664370 4.878983 16 H 4.664376 3.486806 2.137739 2.703670 4.045629 17 S 4.460583 3.682632 3.683554 4.462797 5.060308 18 O 4.900548 4.492977 4.489327 4.895084 5.238062 19 O 5.298655 4.249166 4.246273 5.294857 6.081458 6 7 8 9 10 6 C 0.000000 7 H 2.129640 0.000000 8 H 3.441756 5.012903 0.000000 9 H 2.184162 4.305449 2.493138 0.000000 10 H 1.089134 2.493134 4.305448 2.457889 0.000000 11 C 4.218087 4.658258 2.638151 4.573403 5.304993 12 H 4.919978 4.924970 3.719343 5.562004 6.003813 13 C 3.674853 2.638169 4.658265 5.305015 4.573421 14 H 4.601536 3.719351 4.924896 6.003769 5.561981 15 H 4.045643 2.439864 5.614118 5.938051 4.767115 16 H 4.878967 5.614126 2.439831 4.767089 5.938034 17 S 5.059211 4.910458 4.914094 5.885608 5.883916 18 O 5.240577 5.319329 5.310517 5.881670 5.885311 19 O 6.083086 5.680804 5.674595 6.979783 6.982093 11 12 13 14 15 11 C 0.000000 12 H 1.081210 0.000000 13 C 2.940315 2.698494 0.000000 14 H 2.698426 2.078921 1.081200 0.000000 15 H 4.020144 3.720403 1.079894 1.799682 0.000000 16 H 1.079912 1.799668 4.020161 3.720351 5.099941 17 S 3.701185 3.666596 3.700302 3.667136 4.248913 18 O 4.736392 4.909122 4.744173 4.915566 5.189486 19 O 3.870547 3.458027 3.877665 3.464865 4.402456 16 17 18 19 16 H 0.000000 17 S 4.250808 0.000000 18 O 5.177743 1.405268 0.000000 19 O 4.392100 1.406364 2.629641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963865 0.5632588 0.5347605 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174482 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946187 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174177 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.132911 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 0.847579 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847552 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851624 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851659 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.368939 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835992 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 4.369223 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836021 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841597 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841544 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856727 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567729 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 6.576387 Mulliken charges: 1 1 C -0.174482 2 C 0.053813 3 C 0.053478 4 C -0.174177 5 C -0.133147 6 C -0.132911 7 H 0.152421 8 H 0.152448 9 H 0.148376 10 H 0.148341 11 C -0.368939 12 H 0.164008 13 C -0.369223 14 H 0.163979 15 H 0.158403 16 H 0.158456 17 S 1.143273 18 O -0.567729 19 O -0.576387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022061 2 C 0.053813 3 C 0.053478 4 C -0.021729 5 C 0.015229 6 C 0.015430 11 C -0.046476 13 C -0.046842 17 S 1.143273 18 O -0.567729 19 O -0.576387 APT charges: 1 1 C -0.174482 2 C 0.053813 3 C 0.053478 4 C -0.174177 5 C -0.133147 6 C -0.132911 7 H 0.152421 8 H 0.152448 9 H 0.148376 10 H 0.148341 11 C -0.368939 12 H 0.164008 13 C -0.369223 14 H 0.163979 15 H 0.158403 16 H 0.158456 17 S 1.143273 18 O -0.567729 19 O -0.576387 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022061 2 C 0.053813 3 C 0.053478 4 C -0.021729 5 C 0.015229 6 C 0.015430 11 C -0.046476 13 C -0.046842 17 S 1.143273 18 O -0.567729 19 O -0.576387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4956 Y= 0.0502 Z= -0.6506 Tot= 2.5795 N-N= 3.206040956604D+02 E-N=-5.698008867387D+02 KE=-3.403490711960D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.171 0.061 70.633 51.874 -0.115 77.907 This type of calculation cannot be archived. "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 32 minutes 56.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 18:48:45 2017.