Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7456. 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 12-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-ir c.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=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=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.51583 -1.17054 -0.23123 C 1.42821 -1.40182 0.54142 C 0.48971 -0.33535 0.88078 C 0.76243 0.99847 0.35252 C 1.93532 1.17387 -0.49844 C 2.77835 0.1495 -0.76705 H -1.24517 0.12872 2.08551 H 3.22009 -1.96561 -0.47664 H 1.21559 -2.39379 0.93894 C -0.67836 -0.62111 1.5461 C -0.12981 2.0216 0.52513 H 2.10902 2.17208 -0.90134 H 3.66124 0.27989 -1.38901 H -0.05901 2.94932 -0.02968 O -1.76705 1.13224 -0.44879 S -2.0653 -0.27968 -0.28948 O -1.81674 -1.38192 -1.1592 H -0.88682 2.04154 1.30151 H -0.90973 -1.62771 1.87088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515831 -1.170542 -0.231226 2 6 0 1.428205 -1.401819 0.541419 3 6 0 0.489714 -0.335350 0.880775 4 6 0 0.762426 0.998473 0.352518 5 6 0 1.935316 1.173874 -0.498437 6 6 0 2.778346 0.149500 -0.767046 7 1 0 -1.245172 0.128715 2.085510 8 1 0 3.220092 -1.965611 -0.476640 9 1 0 1.215594 -2.393788 0.938938 10 6 0 -0.678361 -0.621111 1.546104 11 6 0 -0.129812 2.021603 0.525125 12 1 0 2.109024 2.172076 -0.901336 13 1 0 3.661242 0.279890 -1.389008 14 1 0 -0.059011 2.949316 -0.029677 15 8 0 -1.767050 1.132244 -0.448789 16 16 0 -2.065304 -0.279675 -0.289477 17 8 0 -1.816744 -1.381918 -1.159203 18 1 0 -0.886824 2.041536 1.301512 19 1 0 -0.909733 -1.627710 1.870883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457487 1.460577 0.000000 4 C 2.849528 2.498069 1.460312 0.000000 5 C 2.429956 2.823589 2.503946 1.459644 0.000000 6 C 1.448630 2.437530 2.861508 2.457257 1.353585 7 H 4.604398 3.445823 2.162538 2.791091 4.229024 8 H 1.090113 2.136625 3.457642 3.938708 3.392269 9 H 2.134533 1.089600 2.183449 3.472274 3.913088 10 C 3.696436 2.460999 1.374308 2.474584 3.772721 11 C 4.214414 3.761316 2.462829 1.368458 2.455825 12 H 3.433312 3.913794 3.476387 2.182389 1.090371 13 H 2.180866 3.397226 3.948294 3.457226 2.138024 14 H 4.862475 4.633610 3.452398 2.150958 2.710954 15 O 4.867569 4.196623 3.002425 2.656734 3.702933 16 S 4.667316 3.762207 2.810820 3.168892 4.261623 17 O 4.435880 3.663633 3.252163 3.821476 4.587662 18 H 4.923900 4.218269 2.778752 2.169930 3.457908 19 H 4.045041 2.698973 2.146849 3.463869 4.642936 6 7 8 9 10 6 C 0.000000 7 H 4.932160 0.000000 8 H 2.180177 5.557823 0.000000 9 H 3.438152 3.705809 2.491026 0.000000 10 C 4.230051 1.083731 4.593159 2.664226 0.000000 11 C 3.692135 2.694783 5.303137 4.634332 2.885696 12 H 2.134675 4.934289 4.305263 5.003193 4.643422 13 H 1.087816 6.013986 2.463596 4.306864 5.315904 14 H 4.053798 3.719783 5.925268 5.577777 3.951535 15 O 4.661298 2.775265 5.871036 4.822329 2.870382 16 S 4.886022 2.545577 5.550930 4.091793 2.325843 17 O 4.859412 3.624482 5.116279 3.823761 3.032067 18 H 4.614348 2.098083 6.007147 4.921760 2.681971 19 H 4.870223 1.801003 4.762404 2.443852 1.082708 11 12 13 14 15 11 C 0.000000 12 H 2.658913 0.000000 13 H 4.590159 2.495510 0.000000 14 H 1.083268 2.462573 4.776390 0.000000 15 O 2.102383 4.038564 5.574664 2.528795 0.000000 16 S 3.115379 4.879597 5.857936 3.810392 1.451844 17 O 4.155317 5.301794 5.729114 4.808850 2.613076 18 H 1.084547 3.720845 5.570206 1.811464 2.159899 19 H 3.966967 5.588959 5.929556 5.028422 3.705835 16 17 18 19 16 S 0.000000 17 O 1.425884 0.000000 18 H 3.050915 4.317396 0.000000 19 H 2.796372 3.172460 3.713230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575179 0.8108272 0.6889713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0689302483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825405500E-02 A.U. after 22 cycles NFock= 21 Conv=0.99D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56412 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058265 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243052 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808386 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142062 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079212 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209104 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 0.826681 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857459 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838217 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529700 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101299 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856490 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 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 H 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852577 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645433 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808464 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621903 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848896 19 H 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826405 Mulliken charges: 1 1 C -0.058265 2 C -0.243052 3 C 0.191614 4 C -0.142062 5 C -0.079212 6 C -0.209104 7 H 0.173319 8 H 0.142541 9 H 0.161783 10 C -0.529700 11 C -0.101299 12 H 0.143510 13 H 0.153604 14 H 0.147423 15 O -0.645433 16 S 1.191536 17 O -0.621903 18 H 0.151104 19 H 0.173595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084276 2 C -0.081269 3 C 0.191614 4 C -0.142062 5 C 0.064298 6 C -0.055499 10 C -0.182785 11 C 0.197228 15 O -0.645433 16 S 1.191536 17 O -0.621903 APT charges: 1 1 C -0.058265 2 C -0.243052 3 C 0.191614 4 C -0.142062 5 C -0.079212 6 C -0.209104 7 H 0.173319 8 H 0.142541 9 H 0.161783 10 C -0.529700 11 C -0.101299 12 H 0.143510 13 H 0.153604 14 H 0.147423 15 O -0.645433 16 S 1.191536 17 O -0.621903 18 H 0.151104 19 H 0.173595 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084276 2 C -0.081269 3 C 0.191614 4 C -0.142062 5 C 0.064298 6 C -0.055499 10 C -0.182785 11 C 0.197228 15 O -0.645433 16 S 1.191536 17 O -0.621903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4323 Y= 1.3989 Z= 2.4960 Tot= 2.8938 N-N= 3.410689302483D+02 E-N=-6.107179445283D+02 KE=-3.438868137330D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.494 -5.267 124.260 -19.013 1.586 50.929 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003393 0.000006159 -0.000005097 2 6 -0.000006451 0.000001243 0.000002865 3 6 0.000014358 0.000005139 -0.000020696 4 6 0.000038609 -0.000031735 0.000008993 5 6 -0.000009937 0.000003845 0.000010252 6 6 0.000002487 -0.000010193 0.000001462 7 1 0.000003244 -0.000002644 0.000000143 8 1 0.000000096 0.000000228 0.000000283 9 1 0.000000820 0.000000550 0.000001537 10 6 -0.000021232 0.000011510 -0.000005996 11 6 -0.000066160 0.000007922 -0.000023205 12 1 0.000000145 -0.000000065 0.000000292 13 1 -0.000000255 -0.000000148 -0.000000601 14 1 0.000016556 0.000007419 -0.000001413 15 8 0.000014190 0.000041874 0.000009974 16 16 0.000005517 -0.000042816 0.000017088 17 8 0.000000143 0.000001337 0.000001928 18 1 0.000005388 -0.000001463 0.000008087 19 1 -0.000000911 0.000001836 -0.000005895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066160 RMS 0.000015671 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 0.2659 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 2.556859 -1.162516 -0.211522 2 6 0 1.470399 -1.393568 0.560520 3 6 0 0.531306 -0.326233 0.904100 4 6 0 0.805626 1.011718 0.374854 5 6 0 1.979509 1.183450 -0.479213 6 6 0 2.820066 0.158984 -0.748128 7 1 0 -1.205313 0.140199 2.102457 8 1 0 3.261396 -1.956958 -0.457949 9 1 0 1.257095 -2.385514 0.957940 10 6 0 -0.625314 -0.611424 1.579868 11 6 0 -0.071354 2.039817 0.556832 12 1 0 2.153173 2.181571 -0.882501 13 1 0 3.702665 0.287271 -1.371074 14 1 0 0.005700 2.972236 0.011352 15 8 0 -1.741399 1.136363 -0.436517 16 16 0 -2.028421 -0.271087 -0.276321 17 8 0 -1.777062 -1.375246 -1.140181 18 1 0 -0.847887 2.050723 1.313847 19 1 0 -0.860106 -1.617231 1.903915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352712 0.000000 3 C 2.459033 1.462581 0.000000 4 C 2.852708 2.502358 1.464741 0.000000 5 C 2.430750 2.825113 2.507985 1.461822 0.000000 6 C 1.450374 2.438151 2.864212 2.458904 1.352177 7 H 4.604943 3.448107 2.160895 2.790705 4.230424 8 H 1.090064 2.135968 3.459455 3.941752 3.392028 9 H 2.133718 1.089678 2.184103 3.476349 3.914690 10 C 3.693102 2.458217 1.369587 2.476740 3.774453 11 C 4.213407 3.763661 2.466169 1.363524 2.452100 12 H 3.434543 3.915368 3.480154 2.182974 1.090433 13 H 2.181586 3.396953 3.950990 3.459180 2.137246 14 H 4.863564 4.637583 3.457334 2.148406 2.708567 15 O 4.879599 4.208359 3.016891 2.676042 3.721451 16 S 4.671578 3.768555 2.819333 3.178277 4.268530 17 O 4.437401 3.665886 3.257004 3.829257 4.592998 18 H 4.923814 4.219608 2.778487 2.166874 3.458525 19 H 4.044439 2.699257 2.145305 3.467573 4.646131 6 7 8 9 10 6 C 0.000000 7 H 4.932531 0.000000 8 H 2.180869 5.559248 0.000000 9 H 3.439189 3.708450 2.491109 0.000000 10 C 4.228917 1.083713 4.590172 2.660387 0.000000 11 C 3.687921 2.698771 5.302001 4.637803 2.895264 12 H 2.133930 4.935240 4.305325 5.004842 4.645866 13 H 1.087888 6.014590 2.462738 4.306844 5.314802 14 H 4.051155 3.722862 5.925940 5.582787 3.962454 15 O 4.675397 2.779590 5.881927 4.831056 2.892441 16 S 4.890337 2.550539 5.554937 4.097417 2.351591 17 O 4.862217 3.624662 5.117606 3.824770 3.051003 18 H 4.613491 2.097561 6.007244 4.923192 2.684648 19 H 4.871544 1.801984 4.762415 2.442881 1.082489 11 12 13 14 15 11 C 0.000000 12 H 2.653355 0.000000 13 H 4.586007 2.495596 0.000000 14 H 1.083001 2.456779 4.773646 0.000000 15 O 2.142900 4.056975 5.588577 2.573591 0.000000 16 S 3.140785 4.885562 5.861365 3.839212 1.445324 17 O 4.177552 5.306985 5.731028 4.837858 2.608562 18 H 1.084525 3.721212 5.570107 1.809500 2.167532 19 H 3.976275 5.592392 5.930562 5.039308 3.719755 16 17 18 19 16 S 0.000000 17 O 1.424290 0.000000 18 H 3.051738 4.315425 0.000000 19 H 2.816113 3.188399 3.715134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487327 0.8074457 0.6868512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7031812562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.078743 0.017721 0.037947 Rot= 1.000000 -0.000026 -0.000017 0.000044 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) = -0.553220767335E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052612 -0.000008614 -0.000115587 2 6 -0.000067343 -0.000031502 0.000017446 3 6 0.000365424 0.000124223 0.000062053 4 6 0.000500724 -0.000040231 0.000180770 5 6 0.000105353 0.000094470 0.000055723 6 6 0.000068387 -0.000155132 -0.000078179 7 1 0.000075435 -0.000056211 -0.000004059 8 1 -0.000004424 -0.000004750 -0.000012564 9 1 -0.000001166 -0.000007512 -0.000008905 10 6 0.000601164 0.000098619 0.001214552 11 6 0.000818330 0.000852676 0.000954729 12 1 0.000020125 -0.000000781 -0.000010301 13 1 -0.000004621 -0.000016490 -0.000019050 14 1 0.000226142 0.000100472 0.000212827 15 8 -0.001651824 -0.000044150 -0.000832677 16 16 -0.001139560 -0.000610775 -0.001525492 17 8 -0.000205961 -0.000366931 -0.000119690 18 1 0.000152665 0.000058488 -0.000101632 19 1 0.000088539 0.000014130 0.000130034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001651824 RMS 0.000467641 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 = 0.000002776 at pt 18 Maximum DWI gradient std dev = 0.072096338 at pt 20 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.26579 # 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 2.556506 -1.163771 -0.212217 2 6 0 1.471048 -1.394336 0.559778 3 6 0 0.532342 -0.325906 0.907243 4 6 0 0.808315 1.015247 0.377521 5 6 0 1.982615 1.183808 -0.479285 6 6 0 2.820509 0.158707 -0.749295 7 1 0 -1.204693 0.142762 2.101639 8 1 0 3.260713 -1.958047 -0.459916 9 1 0 1.256838 -2.386325 0.956768 10 6 0 -0.614024 -0.610143 1.593744 11 6 0 -0.055557 2.048282 0.568385 12 1 0 2.156557 2.181736 -0.883047 13 1 0 3.702369 0.285034 -1.373802 14 1 0 0.030853 2.986268 0.034329 15 8 0 -1.757560 1.132535 -0.443822 16 16 0 -2.033558 -0.272360 -0.283579 17 8 0 -1.779008 -1.378658 -1.141391 18 1 0 -0.847947 2.052277 1.308185 19 1 0 -0.850291 -1.614944 1.919110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351798 0.000000 3 C 2.460172 1.464050 0.000000 4 C 2.855185 2.505698 1.468148 0.000000 5 C 2.431420 2.826337 2.510974 1.463390 0.000000 6 C 1.451585 2.438578 2.866125 2.460142 1.351223 7 H 4.605169 3.449579 2.159520 2.790343 4.231298 8 H 1.090017 2.135520 3.460782 3.944113 3.391926 9 H 2.133144 1.089738 2.184644 3.479567 3.915974 10 C 3.690564 2.455925 1.366100 2.478737 3.776009 11 C 4.213016 3.765929 2.469255 1.360098 2.449301 12 H 3.435461 3.916626 3.483027 2.183457 1.090477 13 H 2.182044 3.396736 3.952908 3.460620 2.136705 14 H 4.864416 4.641116 3.461787 2.146429 2.705927 15 O 4.892630 4.220924 3.032504 2.696678 3.740695 16 S 4.676366 3.775228 2.829270 3.189236 4.276491 17 O 4.439169 3.668390 3.263054 3.838243 4.599394 18 H 4.923910 4.221018 2.778797 2.164433 3.458521 19 H 4.043808 2.699086 2.144101 3.470645 4.648728 6 7 8 9 10 6 C 0.000000 7 H 4.932578 0.000000 8 H 2.181323 5.560109 0.000000 9 H 3.439899 3.710275 2.491171 0.000000 10 C 4.228117 1.083380 4.587804 2.657195 0.000000 11 C 3.684906 2.702294 5.301483 4.641009 2.903527 12 H 2.133394 4.935967 4.305346 5.006156 4.648139 13 H 1.087955 6.014831 2.462044 4.306778 5.314030 14 H 4.048623 3.726376 5.926426 5.587369 3.972633 15 O 4.690455 2.786519 5.893642 4.840519 2.914837 16 S 4.895373 2.559025 5.558951 4.102928 2.377712 17 O 4.865469 3.627919 5.118485 3.825445 3.070629 18 H 4.612635 2.098354 6.007493 4.924917 2.687888 19 H 4.872473 1.802345 4.762125 2.441541 1.082271 11 12 13 14 15 11 C 0.000000 12 H 2.649134 0.000000 13 H 4.582919 2.495568 0.000000 14 H 1.082821 2.451013 4.770695 0.000000 15 O 2.181735 4.076034 5.603030 2.619804 0.000000 16 S 3.166025 4.892751 5.865163 3.870597 1.440689 17 O 4.199706 5.313362 5.733008 4.869342 2.606368 18 H 1.084067 3.720927 5.569702 1.807578 2.177808 19 H 3.984380 5.595355 5.931265 5.049750 3.735670 16 17 18 19 16 S 0.000000 17 O 1.422860 0.000000 18 H 3.056685 4.317246 0.000000 19 H 2.838044 3.207026 3.717761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396015 0.8038154 0.6845243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3097357435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000395 0.000186 0.000271 Rot= 1.000000 -0.000031 -0.000032 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584775357834E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-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 0.000009824 -0.000095436 -0.000142305 2 6 0.000000552 -0.000061735 -0.000034216 3 6 0.000345865 0.000140090 0.000270622 4 6 0.000532797 0.000215921 0.000314714 5 6 0.000307518 0.000087473 0.000050188 6 6 0.000084361 -0.000130979 -0.000137620 7 1 0.000062870 -0.000022334 0.000004232 8 1 -0.000008971 -0.000011023 -0.000022860 9 1 -0.000003631 -0.000008956 -0.000014359 10 6 0.001191741 0.000185939 0.001776790 11 6 0.001662422 0.001153417 0.001444232 12 1 0.000036080 0.000000330 -0.000007569 13 1 -0.000005644 -0.000024850 -0.000028640 14 1 0.000287575 0.000113645 0.000298448 15 8 -0.002645694 -0.000392716 -0.001225171 16 16 -0.001766305 -0.000642337 -0.002437071 17 8 -0.000328873 -0.000590944 -0.000201919 18 1 0.000112062 0.000059336 -0.000098465 19 1 0.000125452 0.000025160 0.000190968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645694 RMS 0.000731647 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 = 0.000001795 at pt 14 Maximum DWI gradient std dev = 0.040223340 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.53156 # 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 2.556166 -1.165016 -0.213101 2 6 0 1.471686 -1.394939 0.559112 3 6 0 0.533767 -0.325311 0.910384 4 6 0 0.811377 1.018587 0.380295 5 6 0 1.985883 1.184180 -0.479110 6 6 0 2.821055 0.158271 -0.750497 7 1 0 -1.203108 0.145449 2.101899 8 1 0 3.259745 -1.959336 -0.462242 9 1 0 1.256435 -2.386998 0.955508 10 6 0 -0.602854 -0.608478 1.607564 11 6 0 -0.040227 2.056426 0.579874 12 1 0 2.160225 2.181895 -0.883322 13 1 0 3.702047 0.282705 -1.376712 14 1 0 0.056120 2.999947 0.057778 15 8 0 -1.773783 1.129132 -0.450946 16 16 0 -2.038888 -0.273799 -0.291014 17 8 0 -1.781020 -1.382343 -1.142696 18 1 0 -0.846840 2.054527 1.303623 19 1 0 -0.839648 -1.612180 1.935280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351028 0.000000 3 C 2.461183 1.465328 0.000000 4 C 2.857365 2.508604 1.471097 0.000000 5 C 2.432017 2.827394 2.513543 1.464740 0.000000 6 C 1.452601 2.438921 2.867762 2.461228 1.350426 7 H 4.605289 3.450726 2.158254 2.790061 4.232049 8 H 1.089971 2.135149 3.461949 3.946188 3.391858 9 H 2.132648 1.089790 2.185140 3.482379 3.917082 10 C 3.688355 2.453872 1.363140 2.480641 3.777485 11 C 4.212809 3.768054 2.472120 1.357265 2.446913 12 H 3.436245 3.917709 3.485517 2.183896 1.090513 13 H 2.182414 3.396530 3.954553 3.461874 2.136250 14 H 4.865236 4.644372 3.465895 2.144811 2.703562 15 O 4.905930 4.233701 3.048510 2.717763 3.760175 16 S 4.681331 3.782036 2.839817 3.200770 4.284841 17 O 4.441009 3.671022 3.269662 3.847660 4.606185 18 H 4.924059 4.222402 2.779271 2.162264 3.458318 19 H 4.043149 2.698758 2.143062 3.473442 4.651079 6 7 8 9 10 6 C 0.000000 7 H 4.932567 0.000000 8 H 2.181697 5.560755 0.000000 9 H 3.440477 3.711719 2.491216 0.000000 10 C 4.227471 1.083087 4.585693 2.654293 0.000000 11 C 3.682365 2.705676 5.301147 4.643969 2.911083 12 H 2.132930 4.936665 4.305351 5.007286 4.650301 13 H 1.088015 6.014992 2.461430 4.306690 5.313406 14 H 4.046393 3.729912 5.926898 5.591588 3.982061 15 O 4.705830 2.794695 5.905520 4.850104 2.937317 16 S 4.900699 2.569111 5.562900 4.108356 2.403914 17 O 4.868922 3.632565 5.119106 3.825955 3.090449 18 H 4.611794 2.099703 6.007779 4.926672 2.691376 19 H 4.873258 1.802533 4.761685 2.440054 1.082076 11 12 13 14 15 11 C 0.000000 12 H 2.645501 0.000000 13 H 4.580276 2.495510 0.000000 14 H 1.082636 2.445840 4.768013 0.000000 15 O 2.219838 4.095324 5.617668 2.665951 0.000000 16 S 3.191087 4.900388 5.869137 3.902323 1.436688 17 O 4.221698 5.320195 5.735082 4.901090 2.605009 18 H 1.083716 3.720402 5.569194 1.805903 2.189542 19 H 3.991850 5.598103 5.931853 5.059559 3.752530 16 17 18 19 16 S 0.000000 17 O 1.421523 0.000000 18 H 3.063486 4.320792 0.000000 19 H 2.861089 3.226909 3.720724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304751 0.8000905 0.6821316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9098419713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000425 0.000194 0.000306 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627284438730E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008571 -0.000141046 -0.000188352 2 6 0.000032801 -0.000057219 -0.000051205 3 6 0.000400057 0.000183295 0.000371964 4 6 0.000631863 0.000320598 0.000414814 5 6 0.000443517 0.000090612 0.000094222 6 6 0.000110414 -0.000149252 -0.000177026 7 1 0.000070822 -0.000003597 0.000018645 8 1 -0.000014722 -0.000016820 -0.000032551 9 1 -0.000006008 -0.000007852 -0.000017160 10 6 0.001489393 0.000302468 0.002082828 11 6 0.002028286 0.001285754 0.001702651 12 1 0.000049276 0.000001057 -0.000001978 13 1 -0.000006862 -0.000031052 -0.000037398 14 1 0.000332713 0.000126408 0.000346129 15 8 -0.003218475 -0.000469543 -0.001404840 16 16 -0.002187469 -0.000768024 -0.003000629 17 8 -0.000410410 -0.000770878 -0.000267580 18 1 0.000110522 0.000065081 -0.000082053 19 1 0.000152853 0.000040009 0.000229518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218475 RMS 0.000886421 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 = 0.000001229 at pt 14 Maximum DWI gradient std dev = 0.022693207 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 0.79737 # 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 2.555814 -1.166293 -0.214238 2 6 0 1.472328 -1.395365 0.558519 3 6 0 0.535636 -0.324409 0.913537 4 6 0 0.814926 1.021790 0.383267 5 6 0 1.989455 1.184584 -0.478566 6 6 0 2.821735 0.157649 -0.751753 7 1 0 -1.200465 0.148554 2.103181 8 1 0 3.258417 -1.960895 -0.465033 9 1 0 1.255895 -2.387494 0.954219 10 6 0 -0.591831 -0.606242 1.621214 11 6 0 -0.025430 2.064168 0.591229 12 1 0 2.164413 2.182098 -0.883082 13 1 0 3.701699 0.280234 -1.379872 14 1 0 0.081297 3.013089 0.081405 15 8 0 -1.790180 1.126152 -0.457777 16 16 0 -2.044430 -0.275446 -0.298641 17 8 0 -1.783121 -1.386340 -1.144124 18 1 0 -0.844514 2.057332 1.300326 19 1 0 -0.828423 -1.608734 1.952162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350396 0.000000 3 C 2.462064 1.466416 0.000000 4 C 2.859267 2.511082 1.473581 0.000000 5 C 2.432540 2.828268 2.515670 1.465871 0.000000 6 C 1.453430 2.439173 2.869115 2.462173 1.349784 7 H 4.605310 3.451592 2.157080 2.789703 4.232537 8 H 1.089928 2.134853 3.462958 3.947996 3.391826 9 H 2.132232 1.089835 2.185577 3.484775 3.918000 10 C 3.686490 2.452098 1.360669 2.482331 3.778779 11 C 4.212774 3.769975 2.474666 1.354989 2.444972 12 H 3.436898 3.918602 3.487596 2.184278 1.090541 13 H 2.182703 3.396334 3.955915 3.462950 2.135879 14 H 4.865991 4.647265 3.469547 2.143502 2.701493 15 O 4.919581 4.246748 3.064972 2.739494 3.780144 16 S 4.686467 3.789001 2.851055 3.213057 4.293750 17 O 4.442911 3.673829 3.276935 3.857702 4.613561 18 H 4.924214 4.223642 2.779768 2.160344 3.457966 19 H 4.042536 2.698373 2.142169 3.475871 4.653116 6 7 8 9 10 6 C 0.000000 7 H 4.932426 0.000000 8 H 2.182001 5.561217 0.000000 9 H 3.440923 3.712864 2.491257 0.000000 10 C 4.226930 1.082795 4.583876 2.651760 0.000000 11 C 3.680321 2.708557 5.300987 4.646595 2.917665 12 H 2.132537 4.937152 4.305346 5.008219 4.652227 13 H 1.088070 6.014998 2.460912 4.306589 5.312885 14 H 4.044464 3.733102 5.927327 5.595335 3.990447 15 O 4.721672 2.803920 5.917622 4.859837 2.959634 16 S 4.906368 2.580853 5.566742 4.113703 2.430085 17 O 4.872633 3.638733 5.119412 3.826352 3.110437 18 H 4.610988 2.101121 6.008051 4.928284 2.694706 19 H 4.873902 1.802577 4.761209 2.438593 1.081892 11 12 13 14 15 11 C 0.000000 12 H 2.642520 0.000000 13 H 4.578116 2.495423 0.000000 14 H 1.082480 2.441343 4.765620 0.000000 15 O 2.257129 4.115181 5.632635 2.711765 0.000000 16 S 3.215901 4.908712 5.873315 3.934159 1.433333 17 O 4.243458 5.327750 5.737272 4.932844 2.604562 18 H 1.083405 3.719742 5.568625 1.804541 2.202796 19 H 3.998392 5.600543 5.932339 5.068388 3.769932 16 17 18 19 16 S 0.000000 17 O 1.420285 0.000000 18 H 3.072189 4.326107 0.000000 19 H 2.884865 3.247752 3.723598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214126 0.7962568 0.6796560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5037775117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675360863124E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-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 -0.000026105 -0.000170655 -0.000232848 2 6 0.000053755 -0.000038226 -0.000055316 3 6 0.000451035 0.000226216 0.000433647 4 6 0.000711198 0.000375380 0.000482354 5 6 0.000546917 0.000091886 0.000149165 6 6 0.000134086 -0.000166418 -0.000199933 7 1 0.000078412 0.000013556 0.000033330 8 1 -0.000020934 -0.000021739 -0.000041157 9 1 -0.000008239 -0.000005469 -0.000018210 10 6 0.001620726 0.000413959 0.002181936 11 6 0.002162549 0.001291555 0.001793543 12 1 0.000060320 0.000002086 0.000006038 13 1 -0.000007347 -0.000034796 -0.000042809 14 1 0.000345194 0.000122680 0.000362373 15 8 -0.003498909 -0.000481968 -0.001436731 16 16 -0.002420886 -0.000856657 -0.003290054 17 8 -0.000458866 -0.000883397 -0.000313986 18 1 0.000110173 0.000068556 -0.000058888 19 1 0.000166922 0.000053451 0.000247545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498909 RMS 0.000958726 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 = 0.000000842 at pt 33 Maximum DWI gradient std dev = 0.015930341 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.06318 # 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 2.555412 -1.167617 -0.215641 2 6 0 1.472979 -1.395622 0.557995 3 6 0 0.537928 -0.323206 0.916752 4 6 0 0.818961 1.024905 0.386451 5 6 0 1.993376 1.185029 -0.477650 6 6 0 2.822557 0.156865 -0.753058 7 1 0 -1.196882 0.152161 2.105323 8 1 0 3.256690 -1.962732 -0.468334 9 1 0 1.255226 -2.387807 0.952935 10 6 0 -0.580961 -0.603428 1.634615 11 6 0 -0.011105 2.071497 0.602416 12 1 0 2.169197 2.182382 -0.882249 13 1 0 3.701367 0.277626 -1.383225 14 1 0 0.106010 3.025514 0.104829 15 8 0 -1.806776 1.123470 -0.464299 16 16 0 -2.050164 -0.277282 -0.306423 17 8 0 -1.785314 -1.390587 -1.145680 18 1 0 -0.841092 2.060529 1.298252 19 1 0 -0.816853 -1.604607 1.969449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349874 0.000000 3 C 2.462841 1.467346 0.000000 4 C 2.860931 2.513188 1.475669 0.000000 5 C 2.432998 2.828981 2.517431 1.466820 0.000000 6 C 1.454110 2.439352 2.870237 2.463000 1.349264 7 H 4.605258 3.452248 2.155978 2.789234 4.232767 8 H 1.089886 2.134617 3.463838 3.949576 3.391821 9 H 2.131881 1.089874 2.185956 3.486808 3.918750 10 C 3.684914 2.450582 1.358589 2.483779 3.779874 11 C 4.212848 3.771656 2.476862 1.353147 2.443422 12 H 3.437444 3.919328 3.489329 2.184603 1.090562 13 H 2.182932 3.396146 3.957050 3.463877 2.135575 14 H 4.866685 4.649775 3.472708 2.142440 2.699781 15 O 4.933517 4.260011 3.081851 2.761881 3.800673 16 S 4.691723 3.796108 2.862951 3.226088 4.303241 17 O 4.444838 3.676819 3.284872 3.868368 4.621532 18 H 4.924331 4.224676 2.780185 2.158628 3.457533 19 H 4.041998 2.698000 2.141399 3.477945 4.654863 6 7 8 9 10 6 C 0.000000 7 H 4.932165 0.000000 8 H 2.182254 5.561545 0.000000 9 H 3.441264 3.713794 2.491295 0.000000 10 C 4.226459 1.082515 4.582320 2.649581 0.000000 11 C 3.678691 2.710839 5.300942 4.648854 2.923250 12 H 2.132202 4.937395 4.305338 5.008979 4.653891 13 H 1.088119 6.014861 2.460481 4.306482 5.312433 14 H 4.042863 3.735728 5.927723 5.598574 3.997674 15 O 4.737977 2.813959 5.929868 4.869648 2.981650 16 S 4.912369 2.594037 5.570426 4.118968 2.456126 17 O 4.876600 3.646278 5.119369 3.826684 3.130515 18 H 4.610220 2.102337 6.008267 4.929654 2.697679 19 H 4.874436 1.802531 4.760755 2.437255 1.081720 11 12 13 14 15 11 C 0.000000 12 H 2.640122 0.000000 13 H 4.576374 2.495319 0.000000 14 H 1.082339 2.437609 4.763590 0.000000 15 O 2.293702 4.135739 5.647966 2.756888 0.000000 16 S 3.240449 4.917777 5.877715 3.965688 1.430478 17 O 4.264936 5.336071 5.739602 4.964154 2.604846 18 H 1.083137 3.719042 5.568034 1.803457 2.217478 19 H 4.003966 5.602674 5.932751 5.076072 3.787542 16 17 18 19 16 S 0.000000 17 O 1.419135 0.000000 18 H 3.082564 4.332962 0.000000 19 H 2.909027 3.269212 3.726166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124835 0.7923250 0.6771048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0941401140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725368055816E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044182 -0.000188826 -0.000272873 2 6 0.000066050 -0.000014207 -0.000051392 3 6 0.000495158 0.000264149 0.000468665 4 6 0.000771621 0.000397509 0.000524848 5 6 0.000623830 0.000093340 0.000204828 6 6 0.000154739 -0.000179584 -0.000209619 7 1 0.000084606 0.000027930 0.000045322 8 1 -0.000027109 -0.000025605 -0.000048535 9 1 -0.000010057 -0.000002642 -0.000017937 10 6 0.001639187 0.000509519 0.002146487 11 6 0.002151580 0.001224365 0.001776062 12 1 0.000069523 0.000003387 0.000015052 13 1 -0.000006978 -0.000036684 -0.000045262 14 1 0.000335617 0.000111428 0.000355055 15 8 -0.003583195 -0.000465890 -0.001380392 16 16 -0.002518076 -0.000914603 -0.003378827 17 8 -0.000482995 -0.000937292 -0.000346166 18 1 0.000110655 0.000069333 -0.000035016 19 1 0.000170028 0.000064372 0.000249700 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583195 RMS 0.000975435 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= -0.0002808794 Current lowest Hessian eigenvalue = 0.0000099118 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000566 at pt 67 Maximum DWI gradient std dev = 0.012472161 at pt 71 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.32901 # 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 2.554927 -1.169003 -0.217322 2 6 0 1.473641 -1.395719 0.557540 3 6 0 0.540630 -0.321710 0.920073 4 6 0 0.823486 1.027973 0.389858 5 6 0 1.997688 1.185529 -0.476357 6 6 0 2.823528 0.155940 -0.754399 7 1 0 -1.192461 0.156326 2.108185 8 1 0 3.254518 -1.964854 -0.472190 9 1 0 1.254436 -2.387938 0.951682 10 6 0 -0.570258 -0.600038 1.647700 11 6 0 0.002794 2.078420 0.613397 12 1 0 2.174653 2.182777 -0.880756 13 1 0 3.701096 0.274886 -1.386715 14 1 0 0.129976 3.037124 0.127713 15 8 0 -1.823592 1.120983 -0.470506 16 16 0 -2.056077 -0.279300 -0.314315 17 8 0 -1.787599 -1.395020 -1.147377 18 1 0 -0.836673 2.063999 1.297340 19 1 0 -0.805162 -1.599820 1.986856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349441 0.000000 3 C 2.463527 1.468140 0.000000 4 C 2.862387 2.514975 1.477423 0.000000 5 C 2.433400 2.829560 2.518889 1.467618 0.000000 6 C 1.454673 2.439472 2.871172 2.463723 1.348841 7 H 4.605149 3.452744 2.154932 2.788630 4.232749 8 H 1.089846 2.134427 3.464607 3.950956 3.391836 9 H 2.131584 1.089907 2.186279 3.488526 3.919360 10 C 3.683586 2.449302 1.356827 2.484977 3.780769 11 C 4.212984 3.773083 2.478698 1.351646 2.442216 12 H 3.437904 3.919916 3.490769 2.184876 1.090577 13 H 2.183116 3.395968 3.957997 3.464678 2.135327 14 H 4.867334 4.651912 3.475376 2.141581 2.698454 15 O 4.947683 4.273455 3.099132 2.784942 3.821830 16 S 4.697056 3.803345 2.875482 3.239862 4.313350 17 O 4.446754 3.680003 3.293477 3.879659 4.630108 18 H 4.924374 4.225460 2.780451 2.157083 3.457067 19 H 4.041559 2.697692 2.140735 3.479682 4.656345 6 7 8 9 10 6 C 0.000000 7 H 4.931790 0.000000 8 H 2.182467 5.561777 0.000000 9 H 3.441523 3.714577 2.491333 0.000000 10 C 4.226034 1.082252 4.581001 2.647741 0.000000 11 C 3.677409 2.712466 5.300970 4.650742 2.927851 12 H 2.131917 4.937380 4.305331 5.009597 4.655285 13 H 1.088162 6.014589 2.460126 4.306376 5.312027 14 H 4.041604 3.737661 5.928106 5.601307 4.003704 15 O 4.754748 2.824630 5.942188 4.879488 3.003258 16 S 4.918704 2.608468 5.573907 4.124148 2.481941 17 O 4.880819 3.655071 5.118939 3.826997 3.150614 18 H 4.609490 2.103157 6.008390 4.930716 2.700153 19 H 4.874891 1.802434 4.760374 2.436115 1.081559 11 12 13 14 15 11 C 0.000000 12 H 2.638248 0.000000 13 H 4.575000 2.495210 0.000000 14 H 1.082210 2.434670 4.761969 0.000000 15 O 2.329639 4.157123 5.663700 2.801052 0.000000 16 S 3.264726 4.927651 5.882364 3.996609 1.428018 17 O 4.286095 5.345199 5.742094 4.994682 2.605709 18 H 1.082909 3.718373 5.567444 1.802613 2.233511 19 H 4.008570 5.604510 5.933116 5.082534 3.805075 16 17 18 19 16 S 0.000000 17 O 1.418063 0.000000 18 H 3.094419 4.341165 0.000000 19 H 2.933249 3.290978 3.728270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037379 0.7883042 0.6744814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6827387035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 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) = -0.774942216151E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063093 -0.000198931 -0.000306000 2 6 0.000072337 0.000009271 -0.000043432 3 6 0.000528589 0.000293856 0.000486147 4 6 0.000812679 0.000400413 0.000547880 5 6 0.000679401 0.000095028 0.000254895 6 6 0.000171703 -0.000186805 -0.000208707 7 1 0.000088364 0.000039561 0.000053778 8 1 -0.000032896 -0.000028334 -0.000054551 9 1 -0.000011405 0.000000141 -0.000016801 10 6 0.001585805 0.000582724 0.002027306 11 6 0.002056688 0.001120257 0.001689350 12 1 0.000076987 0.000004787 0.000024022 13 1 -0.000005873 -0.000037161 -0.000045230 14 1 0.000312437 0.000097337 0.000331803 15 8 -0.003538389 -0.000443167 -0.001275861 16 16 -0.002519154 -0.000945839 -0.003322913 17 8 -0.000488920 -0.000942938 -0.000368544 18 1 0.000110043 0.000067681 -0.000013283 19 1 0.000164698 0.000072117 0.000240141 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538389 RMS 0.000955654 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 = 0.000000369 at pt 33 Maximum DWI gradient std dev = 0.010568877 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 1.59484 # 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 2.554330 -1.170460 -0.219290 2 6 0 1.474314 -1.395669 0.557152 3 6 0 0.543732 -0.319932 0.923530 4 6 0 0.828504 1.031028 0.393495 5 6 0 2.002428 1.186094 -0.474680 6 6 0 2.824659 0.154892 -0.755759 7 1 0 -1.187295 0.161074 2.111643 8 1 0 3.251865 -1.967265 -0.476638 9 1 0 1.253529 -2.387895 0.950475 10 6 0 -0.559740 -0.596098 1.660412 11 6 0 0.016313 2.084963 0.624124 12 1 0 2.180845 2.183309 -0.878549 13 1 0 3.700929 0.272020 -1.390279 14 1 0 0.153006 3.047883 0.149770 15 8 0 -1.840647 1.118604 -0.476403 16 16 0 -2.062158 -0.281498 -0.322262 17 8 0 -1.789973 -1.399573 -1.149235 18 1 0 -0.831355 2.067659 1.297499 19 1 0 -0.793552 -1.594417 2.004116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349080 0.000000 3 C 2.464130 1.468817 0.000000 4 C 2.863657 2.516488 1.478894 0.000000 5 C 2.433755 2.830032 2.520099 1.468288 0.000000 6 C 1.455140 2.439551 2.871949 2.464352 1.348498 7 H 4.604997 3.453122 2.153936 2.787885 4.232502 8 H 1.089808 2.134276 3.465279 3.952160 3.391868 9 H 2.131333 1.089936 2.186551 3.489973 3.919861 10 C 3.682473 2.448238 1.355328 2.485929 3.781472 11 C 4.213152 3.774261 2.480189 1.350415 2.441309 12 H 3.438295 3.920396 3.491968 2.185102 1.090587 13 H 2.183266 3.395804 3.958788 3.465367 2.135125 14 H 4.867954 4.653705 3.477579 2.140889 2.697510 15 O 4.962030 4.287047 3.116803 2.808693 3.843668 16 S 4.702427 3.810693 2.888622 3.254376 4.324109 17 O 4.448625 3.683387 3.302750 3.891563 4.639289 18 H 4.924320 4.225975 2.780524 2.155681 3.456603 19 H 4.041236 2.697484 2.140165 3.481110 4.657593 6 7 8 9 10 6 C 0.000000 7 H 4.931309 0.000000 8 H 2.182650 5.561940 0.000000 9 H 3.441722 3.715263 2.491371 0.000000 10 C 4.225639 1.082010 4.579893 2.646222 0.000000 11 C 3.676419 2.713436 5.301040 4.652275 2.931521 12 H 2.131677 4.937110 4.305331 5.010104 4.656419 13 H 1.088202 6.014192 2.459835 4.306279 5.311652 14 H 4.040682 3.738853 5.928493 5.603567 4.008572 15 O 4.771986 2.835792 5.954516 4.889319 3.024385 16 S 4.925377 2.623957 5.577140 4.129231 2.507434 17 O 4.885285 3.664992 5.118085 3.827332 3.170671 18 H 4.608795 2.103471 6.008400 4.931443 2.702052 19 H 4.875289 1.802317 4.760101 2.435223 1.081407 11 12 13 14 15 11 C 0.000000 12 H 2.636835 0.000000 13 H 4.573945 2.495105 0.000000 14 H 1.082087 2.432501 4.760770 0.000000 15 O 2.365017 4.179439 5.679871 2.844092 0.000000 16 S 3.288742 4.938401 5.887293 4.026728 1.425872 17 O 4.306908 5.355157 5.744765 5.024186 2.607007 18 H 1.082717 3.717784 5.566873 1.801968 2.250801 19 H 4.012243 5.606069 5.933453 5.087782 3.822285 16 17 18 19 16 S 0.000000 17 O 1.417061 0.000000 18 H 3.107578 4.350535 0.000000 19 H 2.957220 3.312769 3.729817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952140 0.7842032 0.6717876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2709272225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822607522730E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-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 -0.000081842 -0.000203026 -0.000330825 2 6 0.000074265 0.000029550 -0.000034260 3 6 0.000550056 0.000314352 0.000490850 4 6 0.000835446 0.000392045 0.000555496 5 6 0.000717192 0.000096564 0.000296483 6 6 0.000184935 -0.000188024 -0.000199413 7 1 0.000089572 0.000048382 0.000058839 8 1 -0.000038031 -0.000029922 -0.000059085 9 1 -0.000012350 0.000002616 -0.000015240 10 6 0.001489065 0.000631346 0.001860796 11 6 0.001917300 0.001003057 0.001560921 12 1 0.000082753 0.000006060 0.000032219 13 1 -0.000004242 -0.000036588 -0.000043293 14 1 0.000282400 0.000083327 0.000299257 15 8 -0.003411165 -0.000422416 -0.001149629 16 16 -0.002455599 -0.000956445 -0.003165843 17 8 -0.000481182 -0.000911840 -0.000384695 18 1 0.000107855 0.000064436 0.000004628 19 1 0.000153574 0.000076527 0.000222793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411165 RMS 0.000912893 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 = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009183909 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 1.86066 # 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 2.553598 -1.171992 -0.221546 2 6 0 1.474993 -1.395483 0.556829 3 6 0 0.547220 -0.317884 0.927142 4 6 0 0.834011 1.034100 0.397361 5 6 0 2.007625 1.186734 -0.472617 6 6 0 2.825960 0.153738 -0.757116 7 1 0 -1.181475 0.166400 2.115594 8 1 0 3.248704 -1.969959 -0.481700 9 1 0 1.252504 -2.387685 0.949320 10 6 0 -0.549430 -0.591645 1.672700 11 6 0 0.029497 2.091164 0.634543 12 1 0 2.187829 2.183994 -0.875594 13 1 0 3.700907 0.269036 -1.393855 14 1 0 0.175003 3.057811 0.170773 15 8 0 -1.857949 1.116259 -0.482000 16 16 0 -2.068402 -0.283880 -0.330202 17 8 0 -1.792428 -1.404180 -1.151280 18 1 0 -0.825235 2.071466 1.298602 19 1 0 -0.782198 -1.588462 2.020992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348779 0.000000 3 C 2.464658 1.469393 0.000000 4 C 2.864763 2.517769 1.480128 0.000000 5 C 2.434072 2.830424 2.521108 1.468853 0.000000 6 C 1.455533 2.439600 2.872597 2.464897 1.348218 7 H 4.604812 3.453412 2.152983 2.787009 4.232054 8 H 1.089773 2.134155 3.465863 3.953209 3.391912 9 H 2.131122 1.089961 2.186778 3.491191 3.920279 10 C 3.681542 2.447368 1.354047 2.486654 3.782003 11 C 4.213331 3.775209 2.481363 1.349401 2.440653 12 H 3.438634 3.920794 3.492971 2.185290 1.090592 13 H 2.183388 3.395656 3.959450 3.465958 2.134959 14 H 4.868558 4.655195 3.479361 2.140336 2.696921 15 O 4.976513 4.300758 3.134850 2.833139 3.866228 16 S 4.707805 3.818132 2.902335 3.269621 4.335549 17 O 4.450423 3.686971 3.312677 3.904060 4.649068 18 H 4.924163 4.226229 2.780397 2.154405 3.456164 19 H 4.041034 2.697392 2.139679 3.482261 4.658638 6 7 8 9 10 6 C 0.000000 7 H 4.930737 0.000000 8 H 2.182809 5.562055 0.000000 9 H 3.441877 3.715886 2.491411 0.000000 10 C 4.225265 1.081790 4.578975 2.644996 0.000000 11 C 3.675669 2.713796 5.301133 4.653485 2.934347 12 H 2.131476 4.936608 4.305338 5.010529 4.657313 13 H 1.088237 6.013686 2.459595 4.306194 5.311298 14 H 4.040073 3.739334 5.928898 5.605406 4.012370 15 O 4.789692 2.847340 5.966796 4.899105 3.044978 16 S 4.932398 2.640324 5.580092 4.134198 2.532511 17 O 4.889989 3.675929 5.116782 3.827717 3.190630 18 H 4.608133 2.103250 6.008292 4.931839 2.703365 19 H 4.875649 1.802196 4.759956 2.434595 1.081264 11 12 13 14 15 11 C 0.000000 12 H 2.635816 0.000000 13 H 4.573160 2.495008 0.000000 14 H 1.081970 2.431030 4.759971 0.000000 15 O 2.399909 4.202772 5.696503 2.885936 0.000000 16 S 3.312514 4.950087 5.892538 4.055951 1.423981 17 O 4.327356 5.365953 5.747628 5.052521 2.608610 18 H 1.082557 3.717303 5.566331 1.801486 2.269242 19 H 4.015064 5.607378 5.933776 5.091895 3.838975 16 17 18 19 16 S 0.000000 17 O 1.416122 0.000000 18 H 3.121878 4.360906 0.000000 19 H 2.980666 3.334342 3.730787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869406 0.7800310 0.6690239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8597110317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 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) = -0.867505492482E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-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 -0.000098987 -0.000202331 -0.000346645 2 6 0.000072762 0.000045694 -0.000025951 3 6 0.000559387 0.000325967 0.000485061 4 6 0.000841641 0.000377149 0.000550677 5 6 0.000739896 0.000097397 0.000328639 6 6 0.000194774 -0.000184093 -0.000183670 7 1 0.000088515 0.000054475 0.000061059 8 1 -0.000042309 -0.000030423 -0.000062025 9 1 -0.000013016 0.000004670 -0.000013619 10 6 0.001368893 0.000656159 0.001672429 11 6 0.001758896 0.000887559 0.001410369 12 1 0.000086867 0.000007008 0.000039209 13 1 -0.000002278 -0.000035266 -0.000039994 14 1 0.000250372 0.000070859 0.000262626 15 8 -0.003234175 -0.000406336 -0.001018269 16 16 -0.002350977 -0.000951956 -0.002942065 17 8 -0.000463419 -0.000854803 -0.000396849 18 1 0.000104132 0.000060453 0.000018028 19 1 0.000139026 0.000077819 0.000200990 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234175 RMS 0.000856701 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008110969 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.12649 # 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 2.552716 -1.173599 -0.224083 2 6 0 1.475669 -1.395173 0.556557 3 6 0 0.551069 -0.315577 0.930911 4 6 0 0.839995 1.037212 0.401446 5 6 0 2.013302 1.187455 -0.470166 6 6 0 2.827446 0.152494 -0.758443 7 1 0 -1.175086 0.172270 2.119949 8 1 0 3.245022 -1.972925 -0.487373 9 1 0 1.251352 -2.387321 0.948204 10 6 0 -0.539348 -0.586732 1.684522 11 6 0 0.042393 2.097078 0.644599 12 1 0 2.195643 2.184842 -0.871870 13 1 0 3.701073 0.265944 -1.397378 14 1 0 0.195959 3.066967 0.190561 15 8 0 -1.875505 1.113885 -0.487309 16 16 0 -2.074803 -0.286454 -0.338069 17 8 0 -1.794954 -1.408777 -1.153541 18 1 0 -0.818410 2.075412 1.300493 19 1 0 -0.771236 -1.582034 2.037284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348527 0.000000 3 C 2.465117 1.469882 0.000000 4 C 2.865725 2.518856 1.481165 0.000000 5 C 2.434358 2.830756 2.521953 1.469329 0.000000 6 C 1.455864 2.439631 2.873134 2.465366 1.347991 7 H 4.604602 3.453632 2.152073 2.786024 4.231444 8 H 1.089740 2.134057 3.466369 3.954122 3.391966 9 H 2.130945 1.089983 2.186965 3.492217 3.920633 10 C 3.680766 2.446666 1.352946 2.487180 3.782385 11 C 4.213509 3.775957 2.482263 1.348558 2.440204 12 H 3.438932 3.921132 3.493814 2.185445 1.090594 13 H 2.183490 3.395526 3.960002 3.466465 2.134824 14 H 4.869151 4.656426 3.480780 2.139898 2.696639 15 O 4.991093 4.314556 3.153248 2.858270 3.889540 16 S 4.713168 3.825633 2.916567 3.285578 4.347696 17 O 4.452127 3.690744 3.323229 3.917117 4.659424 18 H 4.923910 4.226251 2.780088 2.153243 3.455762 19 H 4.040947 2.697416 2.139267 3.483171 4.659509 6 7 8 9 10 6 C 0.000000 7 H 4.930091 0.000000 8 H 2.182947 5.562136 0.000000 9 H 3.442002 3.716463 2.491451 0.000000 10 C 4.224906 1.081594 4.578222 2.644029 0.000000 11 C 3.675113 2.713632 5.301238 4.654416 2.936443 12 H 2.131309 4.935913 4.305353 5.010891 4.657997 13 H 1.088270 6.013093 2.459396 4.306124 5.310962 14 H 4.039738 3.739194 5.929325 5.606883 4.015235 15 O 4.807862 2.859199 5.978980 4.908806 3.065007 16 S 4.939781 2.657399 5.582743 4.139016 2.557081 17 O 4.894921 3.687775 5.115018 3.828167 3.210437 18 H 4.607504 2.102540 6.008076 4.931937 2.704138 19 H 4.875981 1.802086 4.759939 2.434223 1.081129 11 12 13 14 15 11 C 0.000000 12 H 2.635122 0.000000 13 H 4.572598 2.494923 0.000000 14 H 1.081859 2.430152 4.759527 0.000000 15 O 2.434382 4.227184 5.713619 2.926602 0.000000 16 S 3.336072 4.962758 5.898137 4.084268 1.422302 17 O 4.347433 5.377574 5.750692 5.079629 2.610398 18 H 1.082427 3.716941 5.565824 1.801132 2.288715 19 H 4.017142 5.608467 5.934094 5.095004 3.854992 16 17 18 19 16 S 0.000000 17 O 1.415246 0.000000 18 H 3.137167 4.372127 0.000000 19 H 3.003351 3.355501 3.731219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789402 0.7757972 0.6661904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4498628441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909201189080E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.79D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-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 -0.000113168 -0.000197723 -0.000353302 2 6 0.000068337 0.000057701 -0.000020028 3 6 0.000557060 0.000329663 0.000470071 4 6 0.000833355 0.000358641 0.000535697 5 6 0.000749805 0.000097028 0.000351368 6 6 0.000201836 -0.000176152 -0.000163125 7 1 0.000085665 0.000058046 0.000061093 8 1 -0.000045576 -0.000029933 -0.000063311 9 1 -0.000013537 0.000006286 -0.000012221 10 6 0.001239056 0.000660087 0.001479457 11 6 0.001597530 0.000781939 0.001251727 12 1 0.000089409 0.000007494 0.000044767 13 1 -0.000000130 -0.000033435 -0.000035796 14 1 0.000219491 0.000060426 0.000225704 15 8 -0.003030298 -0.000394787 -0.000891366 16 16 -0.002222395 -0.000936716 -0.002678891 17 8 -0.000438649 -0.000781469 -0.000406137 18 1 0.000099219 0.000056397 0.000026943 19 1 0.000122989 0.000076505 0.000177350 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030298 RMS 0.000793792 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007256638 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.39232 # 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 2.551680 -1.175277 -0.226879 2 6 0 1.476326 -1.394751 0.556318 3 6 0 0.555246 -0.313029 0.934819 4 6 0 0.846436 1.040378 0.405732 5 6 0 2.019471 1.188258 -0.467330 6 6 0 2.829131 0.151175 -0.759708 7 1 0 -1.168209 0.178635 2.124634 8 1 0 3.240828 -1.976145 -0.493624 9 1 0 1.250052 -2.386815 0.947102 10 6 0 -0.529514 -0.581417 1.695845 11 6 0 0.055048 2.102763 0.654240 12 1 0 2.204314 2.185850 -0.867376 13 1 0 3.701469 0.262757 -1.400780 14 1 0 0.215939 3.075439 0.209038 15 8 0 -1.893312 1.111429 -0.492346 16 16 0 -2.081358 -0.289228 -0.345792 17 8 0 -1.797537 -1.413303 -1.156048 18 1 0 -0.810973 2.079515 1.302998 19 1 0 -0.760767 -1.575220 2.052837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348314 0.000000 3 C 2.465514 1.470297 0.000000 4 C 2.866563 2.519780 1.482038 0.000000 5 C 2.434617 2.831041 2.522665 1.469733 0.000000 6 C 1.456146 2.439650 2.873580 2.465768 1.347804 7 H 4.604375 3.453799 2.151207 2.784964 4.230711 8 H 1.089710 2.133978 3.466807 3.954917 3.392028 9 H 2.130796 1.090002 2.187120 3.493085 3.920940 10 C 3.680121 2.446105 1.351997 2.487539 3.782644 11 C 4.213679 3.776536 2.482937 1.347855 2.439917 12 H 3.439196 3.921424 3.494528 2.185575 1.090593 13 H 2.183575 3.395412 3.960463 3.466899 2.134713 14 H 4.869732 4.657443 3.481896 2.139553 2.696600 15 O 5.005741 4.328405 3.171958 2.884062 3.913617 16 S 4.718502 3.833158 2.931247 3.302214 4.360566 17 O 4.453728 3.694688 3.334353 3.930687 4.670332 18 H 4.923579 4.226085 2.779636 2.152184 3.455403 19 H 4.040961 2.697541 2.138920 3.483879 4.660233 6 7 8 9 10 6 C 0.000000 7 H 4.929393 0.000000 8 H 2.183068 5.562190 0.000000 9 H 3.442105 3.717002 2.491492 0.000000 10 C 4.224562 1.081421 4.577610 2.643280 0.000000 11 C 3.674709 2.713058 5.301347 4.655117 2.937937 12 H 2.131171 4.935073 4.305374 5.011208 4.658506 13 H 1.088299 6.012436 2.459229 4.306069 5.310643 14 H 4.039624 3.738562 5.929771 5.608061 4.017323 15 O 4.826494 2.871317 5.991035 4.918379 3.084453 16 S 4.947544 2.675021 5.585088 4.143638 2.581061 17 O 4.900075 3.700431 5.112799 3.828676 3.230047 18 H 4.606909 2.101439 6.007772 4.931794 2.704460 19 H 4.876292 1.801991 4.760038 2.434076 1.081002 11 12 13 14 15 11 C 0.000000 12 H 2.634685 0.000000 13 H 4.572211 2.494850 0.000000 14 H 1.081753 2.429747 4.759371 0.000000 15 O 2.468504 4.252714 5.731237 2.966179 0.000000 16 S 3.359452 4.976449 5.904132 4.111739 1.420802 17 O 4.367142 5.389994 5.753967 5.105521 2.612267 18 H 1.082321 3.716690 5.565353 1.800878 2.309093 19 H 4.018605 5.609366 5.934406 5.097272 3.870231 16 17 18 19 16 S 0.000000 17 O 1.414430 0.000000 18 H 3.153305 4.384061 0.000000 19 H 3.025087 3.376099 3.731202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712316 0.7715115 0.6632872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0420039493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947544246941E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 -0.000123358 -0.000189895 -0.000351184 2 6 0.000061268 0.000065995 -0.000017451 3 6 0.000544138 0.000326736 0.000446921 4 6 0.000812960 0.000338327 0.000512478 5 6 0.000748945 0.000095152 0.000365130 6 6 0.000206894 -0.000165363 -0.000139149 7 1 0.000081545 0.000059458 0.000059550 8 1 -0.000047746 -0.000028595 -0.000062972 9 1 -0.000014060 0.000007492 -0.000011247 10 6 0.001108826 0.000647289 0.001292985 11 6 0.001442800 0.000689669 0.001094915 12 1 0.000090493 0.000007454 0.000048826 13 1 0.000002111 -0.000031287 -0.000031051 14 1 0.000191484 0.000051958 0.000190982 15 8 -0.002815471 -0.000386570 -0.000773745 16 16 -0.002081790 -0.000913921 -0.002397911 17 8 -0.000409476 -0.000699802 -0.000412765 18 1 0.000093547 0.000052655 0.000031910 19 1 0.000106889 0.000073248 0.000153777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815471 RMS 0.000728821 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006584064 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.65815 # 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 2.550495 -1.177016 -0.229904 2 6 0 1.476944 -1.394225 0.556082 3 6 0 0.559707 -0.310256 0.938832 4 6 0 0.853303 1.043612 0.410187 5 6 0 2.026138 1.189142 -0.464116 6 6 0 2.831037 0.149797 -0.760873 7 1 0 -1.160919 0.185433 2.129588 8 1 0 3.236148 -1.979590 -0.500391 9 1 0 1.248572 -2.386181 0.945967 10 6 0 -0.519946 -0.575760 1.706644 11 6 0 0.067512 2.108283 0.663424 12 1 0 2.213850 2.187007 -0.862129 13 1 0 3.702143 0.259488 -1.403988 14 1 0 0.235056 3.083328 0.226170 15 8 0 -1.911368 1.108846 -0.497119 16 16 0 -2.088061 -0.292210 -0.353306 17 8 0 -1.800163 -1.417703 -1.158824 18 1 0 -0.803009 2.083812 1.305944 19 1 0 -0.750858 -1.568104 2.067536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348134 0.000000 3 C 2.465858 1.470650 0.000000 4 C 2.867293 2.520568 1.482775 0.000000 5 C 2.434853 2.831290 2.523267 1.470077 0.000000 6 C 1.456388 2.439660 2.873949 2.466114 1.347651 7 H 4.604136 3.453920 2.150386 2.783865 4.229902 8 H 1.089682 2.133914 3.467186 3.955611 3.392094 9 H 2.130670 1.090019 2.187248 3.493820 3.921209 10 C 3.679583 2.445658 1.351176 2.487766 3.782806 11 C 4.213838 3.776981 2.483432 1.347264 2.439751 12 H 3.439432 3.921680 3.495135 2.185687 1.090589 13 H 2.183647 3.395314 3.960848 3.467271 2.134621 14 H 4.870297 4.658284 3.482771 2.139283 2.696741 15 O 5.020438 4.342265 3.190927 2.910475 3.938464 16 S 4.723802 3.840662 2.946289 3.319483 4.374165 17 O 4.455226 3.698768 3.345981 3.944712 4.681756 18 H 4.923192 4.225780 2.779087 2.151224 3.455086 19 H 4.041053 2.697745 2.138630 3.484423 4.660834 6 7 8 9 10 6 C 0.000000 7 H 4.928666 0.000000 8 H 2.183175 5.562222 0.000000 9 H 3.442192 3.717500 2.491531 0.000000 10 C 4.224235 1.081270 4.577115 2.642708 0.000000 11 C 3.674420 2.712200 5.301455 4.655636 2.938963 12 H 2.131056 4.934140 4.305401 5.011489 4.658875 13 H 1.088327 6.011740 2.459087 4.306027 5.310339 14 H 4.039675 3.737585 5.930226 5.608997 4.018800 15 O 4.845591 2.883653 6.002947 4.927772 3.103309 16 S 4.955705 2.693046 5.587136 4.148004 2.604377 17 O 4.905450 3.713803 5.110155 3.829213 3.249420 18 H 4.606347 2.100078 6.007401 4.931471 2.704442 19 H 4.876582 1.801914 4.760230 2.434109 1.080884 11 12 13 14 15 11 C 0.000000 12 H 2.634441 0.000000 13 H 4.571956 2.494786 0.000000 14 H 1.081654 2.429693 4.759430 0.000000 15 O 2.502339 4.279379 5.749377 3.004807 0.000000 16 S 3.382691 4.991178 5.910564 4.138469 1.419458 17 O 4.386499 5.403171 5.757469 5.130264 2.614130 18 H 1.082237 3.716534 5.564915 1.800701 2.330247 19 H 4.019588 5.610106 5.934711 5.098870 3.884624 16 17 18 19 16 S 0.000000 17 O 1.413676 0.000000 18 H 3.170165 4.396590 0.000000 19 H 3.045733 3.396036 3.730849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638317 0.7671840 0.6603144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6366775146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 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) = -0.982569086528E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128995 -0.000179486 -0.000341206 2 6 0.000051766 0.000071115 -0.000018621 3 6 0.000522211 0.000318554 0.000416853 4 6 0.000782977 0.000317283 0.000482748 5 6 0.000739143 0.000091728 0.000370661 6 6 0.000210743 -0.000152804 -0.000112884 7 1 0.000076613 0.000059167 0.000056941 8 1 -0.000048789 -0.000026584 -0.000061143 9 1 -0.000014678 0.000008343 -0.000010815 10 6 0.000984164 0.000622393 0.001119566 11 6 0.001299808 0.000611191 0.000946648 12 1 0.000090261 0.000006893 0.000051418 13 1 0.000004406 -0.000028974 -0.000026013 14 1 0.000167067 0.000045137 0.000159865 15 8 -0.002600578 -0.000380221 -0.000667175 16 16 -0.001937226 -0.000885705 -0.002115643 17 8 -0.000378074 -0.000616138 -0.000416481 18 1 0.000087522 0.000049369 0.000033756 19 1 0.000091662 0.000068739 0.000131525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600578 RMS 0.000664919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006082552 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.92398 # 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 2.549178 -1.178805 -0.233115 2 6 0 1.477494 -1.393607 0.555813 3 6 0 0.564399 -0.307276 0.942899 4 6 0 0.860559 1.046919 0.414769 5 6 0 2.033301 1.190099 -0.460544 6 6 0 2.833188 0.148373 -0.761895 7 1 0 -1.153283 0.192605 2.134757 8 1 0 3.231033 -1.983225 -0.507584 9 1 0 1.246867 -2.385436 0.944732 10 6 0 -0.510656 -0.569818 1.716903 11 6 0 0.079833 2.113697 0.672118 12 1 0 2.224240 2.188295 -0.856170 13 1 0 3.703150 0.256153 -1.406922 14 1 0 0.253451 3.090736 0.241973 15 8 0 -1.929667 1.106105 -0.501634 16 16 0 -2.094905 -0.295407 -0.360551 17 8 0 -1.802819 -1.421935 -1.161889 18 1 0 -0.794591 2.088341 1.309167 19 1 0 -0.741543 -1.560763 2.081312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347981 0.000000 3 C 2.466154 1.470950 0.000000 4 C 2.867932 2.521244 1.483401 0.000000 5 C 2.435068 2.831508 2.523778 1.470373 0.000000 6 C 1.456596 2.439665 2.874255 2.466412 1.347525 7 H 4.603890 3.454001 2.149614 2.782764 4.229055 8 H 1.089657 2.133861 3.467513 3.956218 3.392162 9 H 2.130563 1.090033 2.187353 3.494447 3.921445 10 C 3.679133 2.445302 1.350465 2.487896 3.782896 11 C 4.213986 3.777323 2.483795 1.346765 2.439671 12 H 3.439643 3.921906 3.495654 2.185784 1.090584 13 H 2.183708 3.395229 3.961170 3.467592 2.134545 14 H 4.870836 4.658982 3.483457 2.139072 2.697002 15 O 5.035173 4.356088 3.210091 2.937458 3.964071 16 S 4.729073 3.848091 2.961590 3.337323 4.388487 17 O 4.456636 3.702939 3.358022 3.959125 4.693658 18 H 4.922770 4.225385 2.778487 2.150356 3.454807 19 H 4.041202 2.698002 2.138387 3.484839 4.661334 6 7 8 9 10 6 C 0.000000 7 H 4.927931 0.000000 8 H 2.183270 5.562233 0.000000 9 H 3.442264 3.717953 2.491569 0.000000 10 C 4.223924 1.081139 4.576713 2.642273 0.000000 11 C 3.674215 2.711177 5.301560 4.656016 2.939644 12 H 2.130959 4.933162 4.305430 5.011739 4.659136 13 H 1.088352 6.011029 2.458967 4.305996 5.310054 14 H 4.039838 3.736402 5.930676 5.609743 4.019818 15 O 4.865159 2.896173 6.014718 4.936922 3.121573 16 S 4.964284 2.711341 5.588915 4.152038 2.626967 17 O 4.911051 3.727803 5.107135 3.829722 3.268521 18 H 4.605818 2.098589 6.006987 4.931029 2.704197 19 H 4.876851 1.801856 4.760486 2.434271 1.080775 11 12 13 14 15 11 C 0.000000 12 H 2.634333 0.000000 13 H 4.571794 2.494729 0.000000 14 H 1.081561 2.429882 4.759636 0.000000 15 O 2.535946 4.307177 5.768067 3.042650 0.000000 16 S 3.405829 5.006938 5.917479 4.164586 1.418254 17 O 4.405525 5.417050 5.761225 5.153958 2.615916 18 H 1.082169 3.716452 5.564506 1.800581 2.352060 19 H 4.020216 5.610713 5.935003 5.099963 3.898132 16 17 18 19 16 S 0.000000 17 O 1.412984 0.000000 18 H 3.187637 4.409613 0.000000 19 H 3.065193 3.415250 3.730279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567566 0.7628246 0.6572725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2343957795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000504 0.000243 0.000353 Rot= 1.000000 -0.000025 -0.000055 0.000080 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) = -0.101442386473E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129978 -0.000167141 -0.000324694 2 6 0.000040134 0.000073615 -0.000023398 3 6 0.000493233 0.000306428 0.000381423 4 6 0.000745898 0.000296216 0.000448201 5 6 0.000722070 0.000086917 0.000368885 6 6 0.000214054 -0.000139385 -0.000085312 7 1 0.000071298 0.000057639 0.000053654 8 1 -0.000048753 -0.000024102 -0.000058073 9 1 -0.000015453 0.000008906 -0.000010960 10 6 0.000868530 0.000589814 0.000962491 11 6 0.001170668 0.000545151 0.000811065 12 1 0.000088876 0.000005877 0.000052653 13 1 0.000006736 -0.000026618 -0.000020871 14 1 0.000146270 0.000039593 0.000132936 15 8 -0.002392746 -0.000374497 -0.000571651 16 16 -0.001793910 -0.000853487 -0.001844214 17 8 -0.000346232 -0.000535048 -0.000416810 18 1 0.000081467 0.000046519 0.000033364 19 1 0.000077836 0.000063602 0.000111311 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392746 RMS 0.000604079 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005750653 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 3.18981 # 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 2.547754 -1.180626 -0.236461 2 6 0 1.477944 -1.392908 0.555462 3 6 0 0.569264 -0.304111 0.946958 4 6 0 0.868162 1.050299 0.419428 5 6 0 2.040948 1.191120 -0.456639 6 6 0 2.835614 0.146919 -0.762728 7 1 0 -1.145358 0.200098 2.140096 8 1 0 3.225549 -1.987013 -0.515094 9 1 0 1.244881 -2.384599 0.943318 10 6 0 -0.501655 -0.563639 1.726612 11 6 0 0.092056 2.119055 0.680306 12 1 0 2.235458 2.189690 -0.849556 13 1 0 3.704550 0.252770 -1.409494 14 1 0 0.271274 3.097761 0.256505 15 8 0 -1.948202 1.103181 -0.505888 16 16 0 -2.101881 -0.298821 -0.367478 17 8 0 -1.805493 -1.425965 -1.165252 18 1 0 -0.785780 2.093140 1.312529 19 1 0 -0.732837 -1.553255 2.094131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.466411 1.471206 0.000000 4 C 2.868492 2.521825 1.483933 0.000000 5 C 2.435264 2.831699 2.524214 1.470629 0.000000 6 C 1.456776 2.439663 2.874508 2.466669 1.347420 7 H 4.603640 3.454048 2.148891 2.781691 4.228203 8 H 1.089635 2.133817 3.467796 3.956751 3.392231 9 H 2.130471 1.090047 2.187442 3.494983 3.921653 10 C 3.678753 2.445014 1.349845 2.487956 3.782935 11 C 4.214120 3.777586 2.484063 1.346342 2.439649 12 H 3.439832 3.922105 3.496099 2.185870 1.090578 13 H 2.183760 3.395156 3.961440 3.467868 2.134481 14 H 4.871342 4.659564 3.484000 2.138906 2.697332 15 O 5.049949 4.369828 3.229375 2.964947 3.990423 16 S 4.734326 3.855385 2.977042 3.355667 4.403511 17 O 4.457982 3.707144 3.370379 3.973856 4.705994 18 H 4.922333 4.224941 2.777877 2.149574 3.454560 19 H 4.041384 2.698290 2.138184 3.485157 4.661749 6 7 8 9 10 6 C 0.000000 7 H 4.927206 0.000000 8 H 2.183355 5.562222 0.000000 9 H 3.442326 3.718357 2.491603 0.000000 10 C 4.223633 1.081025 4.576384 2.641938 0.000000 11 C 3.674068 2.710089 5.301656 4.656295 2.940085 12 H 2.130877 4.932181 4.305461 5.011961 4.659319 13 H 1.088375 6.010323 2.458866 4.305974 5.309788 14 H 4.040068 3.735132 5.931108 5.610338 4.020508 15 O 4.885212 2.908840 6.026366 4.945764 3.139242 16 S 4.973305 2.729795 5.590464 4.155655 2.648785 17 O 4.916896 3.742350 5.103809 3.830121 3.287321 18 H 4.605319 2.097087 6.006548 4.930522 2.703824 19 H 4.877097 1.801813 4.760779 2.434517 1.080673 11 12 13 14 15 11 C 0.000000 12 H 2.634319 0.000000 13 H 4.571696 2.494679 0.000000 14 H 1.081476 2.430223 4.759928 0.000000 15 O 2.569379 4.336083 5.787341 3.079880 0.000000 16 S 3.428898 5.023703 5.924921 4.190225 1.417175 17 O 4.424246 5.431566 5.765274 5.176722 2.617577 18 H 1.082116 3.716425 5.564121 1.800503 2.374423 19 H 4.020598 5.611212 5.935277 5.100692 3.910737 16 17 18 19 16 S 0.000000 17 O 1.412353 0.000000 18 H 3.205624 4.423044 0.000000 19 H 3.083407 3.433711 3.729598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500228 0.7584431 0.6541629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8356732981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000024 -0.000052 0.000082 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) = -0.104332069233E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-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 -0.000126675 -0.000153505 -0.000303271 2 6 0.000026899 0.000074004 -0.000031185 3 6 0.000459264 0.000291568 0.000342413 4 6 0.000704072 0.000275561 0.000410480 5 6 0.000699256 0.000081053 0.000360964 6 6 0.000217251 -0.000125863 -0.000057357 7 1 0.000065926 0.000055289 0.000049977 8 1 -0.000047734 -0.000021346 -0.000054061 9 1 -0.000016384 0.000009253 -0.000011632 10 6 0.000763629 0.000553248 0.000822822 11 6 0.001055575 0.000489465 0.000690198 12 1 0.000086526 0.000004511 0.000052712 13 1 0.000009095 -0.000024308 -0.000015760 14 1 0.000128771 0.000034997 0.000110213 15 8 -0.002196294 -0.000368468 -0.000486312 16 16 -0.001655090 -0.000818185 -0.001591810 17 8 -0.000315299 -0.000459594 -0.000413348 18 1 0.000075587 0.000043993 0.000031526 19 1 0.000065622 0.000058326 0.000093432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196294 RMS 0.000547451 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005580103 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 3.45564 # 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 2.546255 -1.182464 -0.239887 2 6 0 1.478260 -1.392137 0.554982 3 6 0 0.574241 -0.300781 0.950942 4 6 0 0.876067 1.053750 0.424110 5 6 0 2.049061 1.192193 -0.452433 6 6 0 2.838347 0.145447 -0.763323 7 1 0 -1.137194 0.207869 2.145560 8 1 0 3.219773 -1.990913 -0.522801 9 1 0 1.242553 -2.383688 0.941632 10 6 0 -0.492949 -0.557261 1.735766 11 6 0 0.104221 2.124399 0.687983 12 1 0 2.247461 2.191161 -0.842361 13 1 0 3.706410 0.249354 -1.411612 14 1 0 0.288663 3.104486 0.269853 15 8 0 -1.966966 1.100059 -0.509869 16 16 0 -2.108976 -0.302452 -0.374051 17 8 0 -1.808178 -1.429770 -1.168913 18 1 0 -0.776626 2.098231 1.315920 19 1 0 -0.724738 -1.545626 2.105986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.466633 1.471425 0.000000 4 C 2.868985 2.522326 1.484387 0.000000 5 C 2.435441 2.831865 2.524584 1.470853 0.000000 6 C 1.456932 2.439658 2.874718 2.466892 1.347331 7 H 4.603387 3.454063 2.148219 2.780669 4.227372 8 H 1.089614 2.133780 3.468041 3.957218 3.392298 9 H 2.130390 1.090059 2.187517 3.495443 3.921836 10 C 3.678429 2.444776 1.349305 2.487971 3.782938 11 C 4.214240 3.777791 2.484264 1.345981 2.439664 12 H 3.440000 3.922278 3.496481 2.185950 1.090571 13 H 2.183805 3.395091 3.961666 3.468108 2.134426 14 H 4.871807 4.660050 3.484434 2.138775 2.697696 15 O 5.064777 4.383438 3.248701 2.992874 4.017494 16 S 4.739577 3.862483 2.992535 3.374437 4.419205 17 O 4.459297 3.711321 3.382946 3.988830 4.718720 18 H 4.921893 4.224477 2.777284 2.148873 3.454342 19 H 4.041584 2.698587 2.138016 3.485403 4.662094 6 7 8 9 10 6 C 0.000000 7 H 4.926502 0.000000 8 H 2.183432 5.562189 0.000000 9 H 3.442376 3.718710 2.491633 0.000000 10 C 4.223361 1.080928 4.576110 2.641676 0.000000 11 C 3.673961 2.709009 5.301741 4.656500 2.940368 12 H 2.130807 4.931228 4.305492 5.012157 4.659443 13 H 1.088397 6.009633 2.458781 4.305957 5.309542 14 H 4.040329 3.733863 5.931510 5.610815 4.020971 15 O 4.905768 2.921614 6.037926 4.954227 3.156314 16 S 4.982786 2.748313 5.591834 4.158763 2.669794 17 O 4.923008 3.757368 5.100259 3.830316 3.305792 18 H 4.604850 2.095657 6.006097 4.929987 2.703402 19 H 4.877319 1.801785 4.761089 2.434811 1.080580 11 12 13 14 15 11 C 0.000000 12 H 2.634367 0.000000 13 H 4.571636 2.494633 0.000000 14 H 1.081398 2.430653 4.760263 0.000000 15 O 2.602679 4.366056 5.807240 3.116658 0.000000 16 S 3.451922 5.041425 5.932937 4.215508 1.416210 17 O 4.442685 5.446649 5.769666 5.198680 2.619082 18 H 1.082072 3.716438 5.563756 1.800457 2.397241 19 H 4.020819 5.611621 5.935531 5.101167 3.922432 16 17 18 19 16 S 0.000000 17 O 1.411784 0.000000 18 H 3.224040 4.436810 0.000000 19 H 3.100351 3.451409 3.728885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436468 0.7540486 0.6509872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4410408335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000507 0.000252 0.000322 Rot= 1.000000 -0.000022 -0.000049 0.000084 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) = -0.106950157341E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119725 -0.000139190 -0.000278633 2 6 0.000012692 0.000072787 -0.000041087 3 6 0.000422385 0.000274955 0.000301669 4 6 0.000659554 0.000255600 0.000371213 5 6 0.000672122 0.000074539 0.000348222 6 6 0.000220496 -0.000112848 -0.000029880 7 1 0.000060717 0.000052448 0.000046106 8 1 -0.000045891 -0.000018501 -0.000049459 9 1 -0.000017419 0.000009471 -0.000012726 10 6 0.000669902 0.000515427 0.000700190 11 6 0.000953596 0.000442019 0.000584450 12 1 0.000083404 0.000002931 0.000051804 13 1 0.000011428 -0.000022116 -0.000010820 14 1 0.000114080 0.000031093 0.000091374 15 8 -0.002013450 -0.000361613 -0.000410043 16 16 -0.001522724 -0.000780502 -0.001363264 17 8 -0.000286221 -0.000391411 -0.000405913 18 1 0.000070011 0.000041671 0.000028867 19 1 0.000055043 0.000053242 0.000077931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013450 RMS 0.000495572 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005560454 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 3.72147 # 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 2.544716 -1.184303 -0.243338 2 6 0 1.478407 -1.391307 0.554322 3 6 0 0.579274 -0.297307 0.954785 4 6 0 0.884227 1.057265 0.428758 5 6 0 2.057615 1.193304 -0.447965 6 6 0 2.841421 0.143970 -0.763633 7 1 0 -1.128830 0.215888 2.151106 8 1 0 3.213791 -1.994886 -0.530585 9 1 0 1.239821 -2.382722 0.939582 10 6 0 -0.484539 -0.550714 1.744364 11 6 0 0.116357 2.129757 0.695152 12 1 0 2.260196 2.192680 -0.834666 13 1 0 3.708795 0.245924 -1.413188 14 1 0 0.305739 3.110982 0.282116 15 8 0 -1.985951 1.096731 -0.513559 16 16 0 -2.116177 -0.306293 -0.380246 17 8 0 -1.810868 -1.433340 -1.172861 18 1 0 -0.767171 2.103623 1.319253 19 1 0 -0.717236 -1.537904 2.116890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466825 1.471614 0.000000 4 C 2.869419 2.522760 1.484777 0.000000 5 C 2.435602 2.832009 2.524901 1.471051 0.000000 6 C 1.457069 2.439649 2.874890 2.467086 1.347256 7 H 4.603133 3.454053 2.147597 2.779711 4.226576 8 H 1.089594 2.133749 3.468253 3.957629 3.392363 9 H 2.130319 1.090071 2.187581 3.495840 3.921995 10 C 3.678149 2.444577 1.348832 2.487958 3.782916 11 C 4.214343 3.777950 2.484419 1.345671 2.439702 12 H 3.440150 3.922428 3.496808 2.186024 1.090563 13 H 2.183845 3.395033 3.961855 3.468317 2.134380 14 H 4.872227 4.660456 3.484786 2.138670 2.698069 15 O 5.079674 4.396872 3.267990 3.021166 4.045252 16 S 4.744847 3.869329 3.007963 3.393553 4.435529 17 O 4.460621 3.715408 3.395618 4.003977 4.731796 18 H 4.921458 4.224012 2.776728 2.148246 3.454151 19 H 4.041788 2.698882 2.137875 3.485595 4.662380 6 7 8 9 10 6 C 0.000000 7 H 4.925827 0.000000 8 H 2.183501 5.562134 0.000000 9 H 3.442418 3.719015 2.491659 0.000000 10 C 4.223108 1.080846 4.575879 2.641467 0.000000 11 C 3.673878 2.707986 5.301812 4.656650 2.940552 12 H 2.130746 4.930318 4.305521 5.012327 4.659525 13 H 1.088418 6.008969 2.458709 4.305943 5.309314 14 H 4.040598 3.732650 5.931875 5.611199 4.021284 15 O 4.926846 2.934448 6.049439 4.962240 3.172781 16 S 4.992745 2.766815 5.593077 4.161277 2.689973 17 O 4.929418 3.772782 5.096572 3.830201 3.323910 18 H 4.604410 2.094355 6.005642 4.929449 2.702981 19 H 4.877515 1.801767 4.761400 2.435127 1.080494 11 12 13 14 15 11 C 0.000000 12 H 2.634455 0.000000 13 H 4.571601 2.494591 0.000000 14 H 1.081326 2.431129 4.760610 0.000000 15 O 2.635873 4.397042 5.827808 3.153117 0.000000 16 S 3.474914 5.060040 5.941567 4.240539 1.415347 17 O 4.460866 5.462230 5.774458 5.219947 2.620419 18 H 1.082038 3.716483 5.563411 1.800433 2.420425 19 H 4.020940 5.611956 5.935760 5.101472 3.933218 16 17 18 19 16 S 0.000000 17 O 1.411272 0.000000 18 H 3.242809 4.450847 0.000000 19 H 3.116021 3.468346 3.728196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376443 0.7496499 0.6477481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0510428063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 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) = -0.109321584314E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110004 -0.000124739 -0.000252425 2 6 -0.000001705 0.000070431 -0.000052049 3 6 0.000384413 0.000257442 0.000260902 4 6 0.000614069 0.000236493 0.000331868 5 6 0.000641964 0.000067783 0.000332087 6 6 0.000223661 -0.000100787 -0.000003717 7 1 0.000055808 0.000049342 0.000042176 8 1 -0.000043408 -0.000015709 -0.000044583 9 1 -0.000018477 0.000009639 -0.000014101 10 6 0.000587019 0.000478135 0.000593435 11 6 0.000863273 0.000400949 0.000493080 12 1 0.000079708 0.000001262 0.000050175 13 1 0.000013671 -0.000020094 -0.000006157 14 1 0.000101692 0.000027694 0.000075920 15 8 -0.001844945 -0.000353701 -0.000341786 16 16 -0.001397963 -0.000740932 -0.001160621 17 8 -0.000259543 -0.000331194 -0.000394675 18 1 0.000064775 0.000039453 0.000025810 19 1 0.000045992 0.000048532 0.000064659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844945 RMS 0.000448554 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005671565 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 3.98730 # 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 2.543176 -1.186128 -0.246764 2 6 0 1.478359 -1.390426 0.553437 3 6 0 0.584310 -0.293709 0.958424 4 6 0 0.892601 1.060835 0.433322 5 6 0 2.066586 1.194442 -0.443271 6 6 0 2.844866 0.142498 -0.763616 7 1 0 -1.120302 0.224130 2.156692 8 1 0 3.207684 -1.998896 -0.538337 9 1 0 1.236630 -2.381718 0.937084 10 6 0 -0.476427 -0.544020 1.752408 11 6 0 0.128484 2.135146 0.701824 12 1 0 2.273606 2.194217 -0.826549 13 1 0 3.711766 0.242494 -1.414139 14 1 0 0.322599 3.117302 0.293396 15 8 0 -2.005148 1.093197 -0.516935 16 16 0 -2.123468 -0.310334 -0.386051 17 8 0 -1.813559 -1.436671 -1.177076 18 1 0 -0.757456 2.109314 1.322459 19 1 0 -0.710315 -1.530110 2.126870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.466991 1.471777 0.000000 4 C 2.869801 2.523137 1.485113 0.000000 5 C 2.435748 2.832134 2.525170 1.471227 0.000000 6 C 1.457189 2.439636 2.875032 2.467254 1.347192 7 H 4.602880 3.454021 2.147023 2.778823 4.225822 8 H 1.089576 2.133722 3.468436 3.957989 3.392425 9 H 2.130257 1.090082 2.187638 3.496184 3.922133 10 C 3.677905 2.444406 1.348417 2.487927 3.782879 11 C 4.214430 3.778074 2.484543 1.345404 2.439755 12 H 3.440284 3.922556 3.497088 2.186094 1.090555 13 H 2.183880 3.394980 3.962013 3.468499 2.134340 14 H 4.872602 4.660796 3.485075 2.138584 2.698437 15 O 5.094660 4.410091 3.287169 3.049751 4.073659 16 S 4.750156 3.875874 3.023235 3.412938 4.452436 17 O 4.461995 3.719347 3.408299 4.019231 4.745183 18 H 4.921033 4.223558 2.776216 2.147687 3.453984 19 H 4.041988 2.699166 2.137758 3.485748 4.662616 6 7 8 9 10 6 C 0.000000 7 H 4.925183 0.000000 8 H 2.183564 5.562058 0.000000 9 H 3.442451 3.719276 2.491681 0.000000 10 C 4.222874 1.080776 4.575680 2.641297 0.000000 11 C 3.673811 2.707045 5.301865 4.656758 2.940676 12 H 2.130693 4.929461 4.305550 5.012475 4.659575 13 H 1.088437 6.008333 2.458649 4.305931 5.309104 14 H 4.040862 3.731526 5.932198 5.611507 4.021497 15 O 4.948465 2.947289 6.060949 4.969741 3.188633 16 S 5.003194 2.785235 5.594248 4.163121 2.709310 17 O 4.936157 3.788519 5.092835 3.829679 3.341650 18 H 4.603998 2.093209 6.005188 4.928921 2.702594 19 H 4.877688 1.801759 4.761702 2.435451 1.080416 11 12 13 14 15 11 C 0.000000 12 H 2.634570 0.000000 13 H 4.571580 2.494552 0.000000 14 H 1.081261 2.431623 4.760951 0.000000 15 O 2.668973 4.428977 5.849083 3.189364 0.000000 16 S 3.497876 5.079476 5.950844 4.265393 1.414578 17 O 4.478803 5.478242 5.779708 5.240623 2.621588 18 H 1.082010 3.716555 5.563086 1.800425 2.443890 19 H 4.021000 5.612226 5.935965 5.101664 3.943099 16 17 18 19 16 S 0.000000 17 O 1.410815 0.000000 18 H 3.261854 4.465091 0.000000 19 H 3.130435 3.484528 3.727560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320301 0.7452549 0.6444488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6662259138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000041 0.000089 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) = -0.111470581411E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098467 -0.000110603 -0.000226052 2 6 -0.000015510 0.000067361 -0.000063063 3 6 0.000346858 0.000239670 0.000221573 4 6 0.000568969 0.000218368 0.000293691 5 6 0.000609958 0.000061130 0.000313946 6 6 0.000226441 -0.000089967 0.000020409 7 1 0.000051258 0.000046116 0.000038274 8 1 -0.000040485 -0.000013072 -0.000039710 9 1 -0.000019447 0.000009830 -0.000015598 10 6 0.000514191 0.000442354 0.000501007 11 6 0.000782964 0.000364791 0.000414653 12 1 0.000075637 -0.000000387 0.000048071 13 1 0.000015733 -0.000018273 -0.000001864 14 1 0.000091141 0.000024674 0.000063299 15 8 -0.001690475 -0.000344714 -0.000280683 16 16 -0.001281440 -0.000700008 -0.000983899 17 8 -0.000235508 -0.000278814 -0.000380044 18 1 0.000059872 0.000037271 0.000022600 19 1 0.000038309 0.000044272 0.000053390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690475 RMS 0.000406230 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005891725 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 4.25313 # 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 2.541668 -1.187926 -0.250121 2 6 0 1.478094 -1.389503 0.552291 3 6 0 0.589306 -0.290005 0.961808 4 6 0 0.901146 1.064450 0.437755 5 6 0 2.075947 1.195595 -0.438381 6 6 0 2.848707 0.141039 -0.763237 7 1 0 -1.111644 0.232574 2.162277 8 1 0 3.201530 -2.002910 -0.545967 9 1 0 1.232939 -2.380686 0.934069 10 6 0 -0.468612 -0.537199 1.759898 11 6 0 0.140611 2.140574 0.708007 12 1 0 2.287632 2.195751 -0.818078 13 1 0 3.715374 0.239077 -1.414399 14 1 0 0.339312 3.123487 0.303785 15 8 0 -2.024540 1.089460 -0.519968 16 16 0 -2.130834 -0.314561 -0.391465 17 8 0 -1.816254 -1.439766 -1.181532 18 1 0 -0.747524 2.115286 1.325479 19 1 0 -0.703957 -1.522256 2.135955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467135 1.471918 0.000000 4 C 2.870137 2.523464 1.485404 0.000000 5 C 2.435881 2.832241 2.525399 1.471384 0.000000 6 C 1.457295 2.439621 2.875147 2.467400 1.347137 7 H 4.602627 3.453973 2.146496 2.778006 4.225111 8 H 1.089560 2.133699 3.468594 3.958304 3.392484 9 H 2.130201 1.090092 2.187689 3.496481 3.922254 10 C 3.677691 2.444258 1.348051 2.487887 3.782828 11 C 4.214499 3.778168 2.484644 1.345174 2.439819 12 H 3.440404 3.922665 3.497326 2.186161 1.090546 13 H 2.183911 3.394932 3.962145 3.468659 2.134306 14 H 4.872932 4.661079 3.485315 2.138513 2.698792 15 O 5.109752 4.423059 3.306172 3.078555 4.102672 16 S 4.755525 3.882079 3.038274 3.432519 4.469875 17 O 4.463455 3.723090 3.420902 4.034533 4.758848 18 H 4.920621 4.223120 2.775751 2.147190 3.453841 19 H 4.042180 2.699437 2.137661 3.485870 4.662809 6 7 8 9 10 6 C 0.000000 7 H 4.924570 0.000000 8 H 2.183623 5.561964 0.000000 9 H 3.442478 3.719502 2.491701 0.000000 10 C 4.222656 1.080717 4.575507 2.641157 0.000000 11 C 3.673756 2.706198 5.301899 4.656832 2.940765 12 H 2.130646 4.928656 4.305578 5.012601 4.659598 13 H 1.088456 6.007725 2.458600 4.305920 5.308908 14 H 4.041113 3.730502 5.932480 5.611751 4.021645 15 O 4.970636 2.960079 6.072498 4.976677 3.203861 16 S 5.014142 2.803516 5.595400 4.164239 2.727804 17 O 4.943256 3.804504 5.089128 3.828665 3.358984 18 H 4.603614 2.092228 6.004738 4.928408 2.702257 19 H 4.877836 1.801758 4.761991 2.435774 1.080344 11 12 13 14 15 11 C 0.000000 12 H 2.634707 0.000000 13 H 4.571568 2.494518 0.000000 14 H 1.081201 2.432123 4.761279 0.000000 15 O 2.701970 4.461791 5.871097 3.225466 0.000000 16 S 3.520794 5.099658 5.960794 4.290125 1.413891 17 O 4.496500 5.494630 5.785469 5.260789 2.622600 18 H 1.081987 3.716649 5.562783 1.800428 2.467542 19 H 4.021027 5.612441 5.936143 5.101783 3.952079 16 17 18 19 16 S 0.000000 17 O 1.410408 0.000000 18 H 3.281098 4.479473 0.000000 19 H 3.143622 3.499961 3.726994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268167 0.7408709 0.6410930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2871226918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000517 0.000267 0.000277 Rot= 1.000000 -0.000017 -0.000036 0.000091 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) = -0.113419814991E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086037 -0.000097119 -0.000200602 2 6 -0.000028020 0.000063930 -0.000073303 3 6 0.000310873 0.000222125 0.000184793 4 6 0.000525258 0.000201262 0.000257638 5 6 0.000577137 0.000054819 0.000295032 6 6 0.000228435 -0.000080495 0.000041923 7 1 0.000047082 0.000042852 0.000034464 8 1 -0.000037313 -0.000010650 -0.000035044 9 1 -0.000020226 0.000010104 -0.000017075 10 6 0.000450415 0.000408522 0.000421252 11 6 0.000711054 0.000332455 0.000347402 12 1 0.000071361 -0.000001947 0.000045716 13 1 0.000017528 -0.000016664 0.000001997 14 1 0.000082035 0.000021944 0.000052975 15 8 -0.001549103 -0.000334770 -0.000226063 16 16 -0.001173434 -0.000658229 -0.000831691 17 8 -0.000214127 -0.000233691 -0.000362645 18 1 0.000055265 0.000035090 0.000019368 19 1 0.000031817 0.000040462 0.000043863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549103 RMS 0.000368268 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006212435 at pt 95 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 4.51895 # 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 2.540223 -1.189688 -0.253379 2 6 0 1.477601 -1.388542 0.550859 3 6 0 0.594226 -0.286213 0.964895 4 6 0 0.909829 1.068102 0.442022 5 6 0 2.085673 1.196755 -0.433321 6 6 0 2.852963 0.139599 -0.762470 7 1 0 -1.102886 0.241199 2.167816 8 1 0 3.195395 -2.006904 -0.553405 9 1 0 1.228724 -2.379635 0.930488 10 6 0 -0.461092 -0.530269 1.766838 11 6 0 0.152735 2.146040 0.713706 12 1 0 2.302224 2.197261 -0.809306 13 1 0 3.719656 0.235680 -1.413920 14 1 0 0.355925 3.129562 0.313361 15 8 0 -2.044111 1.085528 -0.522632 16 16 0 -2.138262 -0.318958 -0.396496 17 8 0 -1.818954 -1.442631 -1.186199 18 1 0 -0.737425 2.121514 1.328253 19 1 0 -0.698140 -1.514354 2.144178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467258 1.472041 0.000000 4 C 2.870432 2.523749 1.485655 0.000000 5 C 2.436001 2.832335 2.525592 1.471525 0.000000 6 C 1.457390 2.439605 2.875239 2.467527 1.347090 7 H 4.602376 3.453913 2.146012 2.777256 4.224441 8 H 1.089544 2.133679 3.468730 3.958579 3.392540 9 H 2.130151 1.090102 2.187735 3.496738 3.922359 10 C 3.677500 2.444129 1.347728 2.487840 3.782766 11 C 4.214550 3.778235 2.484727 1.344974 2.439890 12 H 3.440511 3.922758 3.497526 2.186226 1.090537 13 H 2.183939 3.394887 3.962252 3.468800 2.134277 14 H 4.873220 4.661312 3.485514 2.138453 2.699131 15 O 5.124961 4.435748 3.324941 3.107510 4.132247 16 S 4.760974 3.887924 3.053023 3.452231 4.487802 17 O 4.465037 3.726603 3.433358 4.049832 4.772766 18 H 4.920222 4.222697 2.775333 2.146748 3.453723 19 H 4.042361 2.699693 2.137580 3.485969 4.662963 6 7 8 9 10 6 C 0.000000 7 H 4.923986 0.000000 8 H 2.183677 5.561854 0.000000 9 H 3.442499 3.719698 2.491718 0.000000 10 C 4.222450 1.080669 4.575355 2.641044 0.000000 11 C 3.673708 2.705446 5.301914 4.656874 2.940834 12 H 2.130605 4.927900 4.305605 5.012709 4.659598 13 H 1.088473 6.007143 2.458560 4.305910 5.308724 14 H 4.041348 3.729580 5.932719 5.611940 4.021750 15 O 4.993359 2.972761 6.084119 4.983008 3.218450 16 S 5.025588 2.821608 5.596577 4.164597 2.745462 17 O 4.950738 3.820661 5.085521 3.827099 3.375888 18 H 4.603259 2.091413 6.004293 4.927910 2.701975 19 H 4.877961 1.801762 4.762265 2.436095 1.080278 11 12 13 14 15 11 C 0.000000 12 H 2.634860 0.000000 13 H 4.571563 2.494488 0.000000 14 H 1.081146 2.432622 4.761590 0.000000 15 O 2.734840 4.495415 5.893865 3.261461 0.000000 16 S 3.543646 5.120516 5.971429 4.314759 1.413278 17 O 4.513952 5.511349 5.791786 5.280504 2.623473 18 H 1.081968 3.716767 5.562503 1.800439 2.491279 19 H 4.021036 5.612605 5.936295 5.101853 3.960165 16 17 18 19 16 S 0.000000 17 O 1.410046 0.000000 18 H 3.300455 4.493918 0.000000 19 H 3.155621 3.514652 3.726501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220140 0.7365040 0.6376854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9142342133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000521 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 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) = -0.115189917605E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-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 -0.000073501 -0.000084510 -0.000176823 2 6 -0.000038696 0.000060398 -0.000082183 3 6 0.000277235 0.000205142 0.000151297 4 6 0.000483607 0.000185180 0.000224332 5 6 0.000544328 0.000048990 0.000276301 6 6 0.000229297 -0.000072349 0.000060510 7 1 0.000043265 0.000039598 0.000030791 8 1 -0.000034062 -0.000008463 -0.000030726 9 1 -0.000020737 0.000010490 -0.000018423 10 6 0.000394650 0.000376738 0.000352593 11 6 0.000646106 0.000303149 0.000289551 12 1 0.000067020 -0.000003384 0.000043296 13 1 0.000018977 -0.000015270 0.000005385 14 1 0.000074052 0.000019450 0.000044470 15 8 -0.001419561 -0.000324029 -0.000177390 16 16 -0.001073967 -0.000616094 -0.000701737 17 8 -0.000195265 -0.000194995 -0.000343214 18 1 0.000050904 0.000032896 0.000016150 19 1 0.000026347 0.000037063 0.000035821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419561 RMS 0.000334252 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006625828 at pt 95 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 4.78478 # 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 2.538866 -1.191405 -0.256515 2 6 0 1.476877 -1.387548 0.549124 3 6 0 0.599046 -0.282350 0.967660 4 6 0 0.918617 1.071779 0.446096 5 6 0 2.095743 1.197913 -0.428105 6 6 0 2.857645 0.138183 -0.761299 7 1 0 -1.094058 0.249981 2.173268 8 1 0 3.189332 -2.010856 -0.560603 9 1 0 1.223980 -2.378565 0.926314 10 6 0 -0.453864 -0.523247 1.773233 11 6 0 0.164844 2.151537 0.718920 12 1 0 2.317339 2.198735 -0.800263 13 1 0 3.724632 0.232310 -1.412669 14 1 0 0.372458 3.135541 0.322184 15 8 0 -2.063835 1.081412 -0.524900 16 16 0 -2.145740 -0.323504 -0.401156 17 8 0 -1.821664 -1.445276 -1.191046 18 1 0 -0.727217 2.127962 1.330715 19 1 0 -0.692844 -1.506415 2.151571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467364 1.472149 0.000000 4 C 2.870691 2.523996 1.485873 0.000000 5 C 2.436112 2.832416 2.525755 1.471653 0.000000 6 C 1.457474 2.439587 2.875311 2.467637 1.347049 7 H 4.602128 3.453846 2.145570 2.776570 4.223808 8 H 1.089530 2.133661 3.468847 3.958816 3.392594 9 H 2.130108 1.090112 2.187778 3.496960 3.922451 10 C 3.677328 2.444016 1.347442 2.487791 3.782695 11 C 4.214584 3.778278 2.484795 1.344799 2.439967 12 H 3.440608 3.922837 3.497694 2.186289 1.090528 13 H 2.183964 3.394846 3.962339 3.468924 2.134252 14 H 4.873467 4.661500 3.485679 2.138401 2.699454 15 O 5.140291 4.448138 3.343429 3.136550 4.162335 16 S 4.766519 3.893401 3.067442 3.472022 4.506175 17 O 4.466769 3.729865 3.445612 4.065088 4.786920 18 H 4.919837 4.222288 2.774956 2.146356 3.453628 19 H 4.042531 2.699935 2.137513 3.486049 4.663082 6 7 8 9 10 6 C 0.000000 7 H 4.923428 0.000000 8 H 2.183727 5.561732 0.000000 9 H 3.442516 3.719873 2.491734 0.000000 10 C 4.222254 1.080629 4.575221 2.640954 0.000000 11 C 3.673666 2.704787 5.301908 4.656888 2.940892 12 H 2.130569 4.927185 4.305632 5.012801 4.659574 13 H 1.088490 6.006582 2.458528 4.305900 5.308546 14 H 4.041565 3.728758 5.932917 5.612079 4.021826 15 O 5.016625 2.985273 6.095831 4.988707 3.232391 16 S 5.037530 2.839467 5.597818 4.164188 2.762301 17 O 4.958624 3.836915 5.082068 3.824943 3.392339 18 H 4.602931 2.090760 6.003853 4.927423 2.701750 19 H 4.878061 1.801769 4.762524 2.436415 1.080218 11 12 13 14 15 11 C 0.000000 12 H 2.635029 0.000000 13 H 4.571564 2.494462 0.000000 14 H 1.081096 2.433116 4.761884 0.000000 15 O 2.767538 4.529782 5.917386 3.297351 0.000000 16 S 3.566398 5.141989 5.982755 4.339301 1.412732 17 O 4.531142 5.528370 5.798690 5.299804 2.624223 18 H 1.081952 3.716907 5.562249 1.800454 2.514979 19 H 4.021036 5.612723 5.936419 5.101890 3.967362 16 17 18 19 16 S 0.000000 17 O 1.409725 0.000000 18 H 3.319829 4.508339 0.000000 19 H 3.166480 3.528606 3.726081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176294 0.7321594 0.6342306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5480143135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000524 0.000276 0.000248 Rot= 1.000000 -0.000014 -0.000026 0.000094 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) = -0.116799295650E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-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 -0.000061442 -0.000072871 -0.000155160 2 6 -0.000047230 0.000056942 -0.000089371 3 6 0.000246417 0.000188902 0.000121457 4 6 0.000444390 0.000170082 0.000194080 5 6 0.000512154 0.000043699 0.000258424 6 6 0.000228789 -0.000065421 0.000076077 7 1 0.000039775 0.000036390 0.000027297 8 1 -0.000030864 -0.000006508 -0.000026827 9 1 -0.000020932 0.000010998 -0.000019571 10 6 0.000345906 0.000346940 0.000293585 11 6 0.000586888 0.000276298 0.000239433 12 1 0.000062720 -0.000004694 0.000040949 13 1 0.000020035 -0.000014073 0.000008299 14 1 0.000066945 0.000017150 0.000037397 15 8 -0.001300487 -0.000312648 -0.000134193 16 16 -0.000982855 -0.000574077 -0.000591399 17 8 -0.000178707 -0.000161820 -0.000322481 18 1 0.000046751 0.000030687 0.000012962 19 1 0.000021749 0.000034026 0.000029041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300487 RMS 0.000303737 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007145434 at pt 95 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 5.05061 # 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 2.537617 -1.193072 -0.259516 2 6 0 1.475927 -1.386522 0.547081 3 6 0 0.603749 -0.278428 0.970083 4 6 0 0.927487 1.075473 0.449958 5 6 0 2.106142 1.199066 -0.422740 6 6 0 2.862755 0.136791 -0.759716 7 1 0 -1.085190 0.258896 2.178594 8 1 0 3.183382 -2.014751 -0.567536 9 1 0 1.218717 -2.377477 0.921535 10 6 0 -0.446921 -0.516151 1.779090 11 6 0 0.176913 2.157052 0.723639 12 1 0 2.332946 2.200167 -0.790961 13 1 0 3.730312 0.228971 -1.410633 14 1 0 0.388914 3.141431 0.330292 15 8 0 -2.083685 1.077122 -0.526747 16 16 0 -2.153262 -0.328181 -0.405460 17 8 0 -1.824389 -1.447706 -1.196044 18 1 0 -0.716971 2.134590 1.332787 19 1 0 -0.688044 -1.498450 2.158165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467455 1.472242 0.000000 4 C 2.870918 2.524211 1.486063 0.000000 5 C 2.436213 2.832487 2.525891 1.471769 0.000000 6 C 1.457549 2.439568 2.875364 2.467732 1.347013 7 H 4.601883 3.453774 2.145165 2.775941 4.223205 8 H 1.089517 2.133647 3.468948 3.959021 3.392644 9 H 2.130069 1.090121 2.187818 3.497151 3.922531 10 C 3.677173 2.443918 1.347187 2.487741 3.782612 11 C 4.214599 3.778297 2.484851 1.344647 2.440051 12 H 3.440696 3.922903 3.497832 2.186351 1.090518 13 H 2.183987 3.394807 3.962406 3.469034 2.134232 14 H 4.873676 4.661647 3.485817 2.138355 2.699762 15 O 5.155737 4.460211 3.361594 3.165614 4.192891 16 S 4.772178 3.898517 3.081511 3.491848 4.524964 17 O 4.468671 3.732870 3.457626 4.080267 4.801300 18 H 4.919462 4.221891 2.774619 2.146009 3.453555 19 H 4.042688 2.700165 2.137457 3.486115 4.663168 6 7 8 9 10 6 C 0.000000 7 H 4.922890 0.000000 8 H 2.183774 5.561602 0.000000 9 H 3.442530 3.720033 2.491749 0.000000 10 C 4.222064 1.080597 4.575102 2.640886 0.000000 11 C 3.673629 2.704218 5.301881 4.656873 2.940945 12 H 2.130539 4.926504 4.305659 5.012880 4.659528 13 H 1.088506 6.006039 2.458503 4.305890 5.308372 14 H 4.041766 3.728030 5.933074 5.612173 4.021883 15 O 5.040413 2.997558 6.107646 4.993759 3.245674 16 S 5.049963 2.857057 5.599157 4.163024 2.778344 17 O 4.966924 3.853192 5.078813 3.822186 3.408319 18 H 4.602631 2.090264 6.003417 4.926942 2.701582 19 H 4.878137 1.801779 4.762768 2.436735 1.080162 11 12 13 14 15 11 C 0.000000 12 H 2.635213 0.000000 13 H 4.571571 2.494441 0.000000 14 H 1.081049 2.433608 4.762162 0.000000 15 O 2.800003 4.564829 5.941647 3.333111 0.000000 16 S 3.589006 5.164031 5.994767 4.363737 1.412242 17 O 4.548041 5.545674 5.806204 5.318702 2.624872 18 H 1.081940 3.717068 5.562019 1.800473 2.538506 19 H 4.021034 5.612797 5.936512 5.101907 3.973681 16 17 18 19 16 S 0.000000 17 O 1.409438 0.000000 18 H 3.339114 4.522634 0.000000 19 H 3.176251 3.541833 3.725731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136681 0.7278408 0.6307337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1888605357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 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) = -0.118264138100E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050228 -0.000062229 -0.000135767 2 6 -0.000053526 0.000053651 -0.000094789 3 6 0.000218597 0.000173502 0.000095349 4 6 0.000407772 0.000155907 0.000166939 5 6 0.000481026 0.000038939 0.000241802 6 6 0.000226811 -0.000059547 0.000088731 7 1 0.000036581 0.000033251 0.000023994 8 1 -0.000027812 -0.000004762 -0.000023372 9 1 -0.000020800 0.000011619 -0.000020492 10 6 0.000303312 0.000319001 0.000242990 11 6 0.000532400 0.000251487 0.000195612 12 1 0.000058523 -0.000005895 0.000038765 13 1 0.000020694 -0.000013053 0.000010767 14 1 0.000060519 0.000015022 0.000031438 15 8 -0.001190597 -0.000300737 -0.000096010 16 16 -0.000899724 -0.000532631 -0.000497989 17 8 -0.000164219 -0.000133290 -0.000301105 18 1 0.000042780 0.000028471 0.000009810 19 1 0.000017893 0.000031296 0.000023326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190597 RMS 0.000276292 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007788799 at pt 143 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 5.31644 # 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 2.536491 -1.194685 -0.262378 2 6 0 1.474765 -1.385464 0.544730 3 6 0 0.608328 -0.274460 0.972160 4 6 0 0.936416 1.079175 0.453598 5 6 0 2.116857 1.200210 -0.417220 6 6 0 2.868296 0.135426 -0.757716 7 1 0 -1.076308 0.267916 2.183759 8 1 0 3.177576 -2.018577 -0.574196 9 1 0 1.212956 -2.376365 0.916155 10 6 0 -0.440255 -0.509000 1.784419 11 6 0 0.188912 2.162569 0.727845 12 1 0 2.349022 2.201552 -0.781393 13 1 0 3.736696 0.225665 -1.407804 14 1 0 0.405277 3.147228 0.337707 15 8 0 -2.103626 1.072671 -0.528148 16 16 0 -2.160825 -0.332970 -0.409428 17 8 0 -1.827139 -1.449930 -1.201166 18 1 0 -0.706763 2.141355 1.334382 19 1 0 -0.683715 -1.490472 2.163994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871115 2.524395 1.486229 0.000000 5 C 2.436306 2.832550 2.526003 1.471875 0.000000 6 C 1.457618 2.439550 2.875401 2.467814 1.346983 7 H 4.601641 3.453702 2.144794 2.775366 4.222626 8 H 1.089505 2.133634 3.469035 3.959196 3.392692 9 H 2.130036 1.090130 2.187857 3.497312 3.922603 10 C 3.677031 2.443833 1.346959 2.487690 3.782517 11 C 4.214596 3.778292 2.484896 1.344513 2.440140 12 H 3.440777 3.922960 3.497942 2.186410 1.090508 13 H 2.184008 3.394770 3.962454 3.469131 2.134215 14 H 4.873847 4.661755 3.485930 2.138313 2.700056 15 O 5.171288 4.471955 3.379406 3.194640 4.223867 16 S 4.777965 3.903290 3.095225 3.511675 4.544146 17 O 4.470765 3.735623 3.469376 4.095344 4.815902 18 H 4.919095 4.221500 2.774316 2.145703 3.453505 19 H 4.042832 2.700384 2.137411 3.486167 4.663222 6 7 8 9 10 6 C 0.000000 7 H 4.922370 0.000000 8 H 2.183818 5.561466 0.000000 9 H 3.442541 3.720184 2.491765 0.000000 10 C 4.221876 1.080571 4.574996 2.640841 0.000000 11 C 3.673595 2.703734 5.301831 4.656828 2.940999 12 H 2.130512 4.925846 4.305685 5.012947 4.659458 13 H 1.088521 6.005507 2.458484 4.305881 5.308196 14 H 4.041951 3.727391 5.933191 5.612221 4.021928 15 O 5.064695 3.009561 6.119562 4.998158 3.258290 16 S 5.062880 2.874346 5.600620 4.161133 2.793620 17 O 4.975651 3.869427 5.075788 3.818836 3.423816 18 H 4.602355 2.089922 6.002982 4.926462 2.701469 19 H 4.878187 1.801791 4.762998 2.437061 1.080110 11 12 13 14 15 11 C 0.000000 12 H 2.635412 0.000000 13 H 4.571583 2.494425 0.000000 14 H 1.081007 2.434098 4.762425 0.000000 15 O 2.832160 4.600499 5.966622 3.368693 0.000000 16 S 3.611422 5.186606 6.007461 4.388037 1.411804 17 O 4.564613 5.563259 5.814342 5.337197 2.625435 18 H 1.081929 3.717251 5.561815 1.800494 2.561705 19 H 4.021033 5.612828 5.936573 5.101911 3.979131 16 17 18 19 16 S 0.000000 17 O 1.409183 0.000000 18 H 3.358192 4.536692 0.000000 19 H 3.184991 3.554345 3.725447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101338 0.7235510 0.6272000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8371137674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000531 0.000282 0.000218 Rot= 1.000000 -0.000011 -0.000016 0.000097 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) = -0.119598569652E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040043 -0.000052538 -0.000118624 2 6 -0.000057665 0.000050555 -0.000098534 3 6 0.000193744 0.000158953 0.000072807 4 6 0.000373730 0.000142573 0.000142750 5 6 0.000451173 0.000034678 0.000226614 6 6 0.000223443 -0.000054555 0.000098758 7 1 0.000033657 0.000030203 0.000020916 8 1 -0.000024958 -0.000003197 -0.000020348 9 1 -0.000020358 0.000012331 -0.000021173 10 6 0.000266108 0.000292777 0.000199717 11 6 0.000481868 0.000228417 0.000156921 12 1 0.000054467 -0.000007012 0.000036794 13 1 0.000020966 -0.000012187 0.000012837 14 1 0.000054636 0.000013049 0.000026350 15 8 -0.001088760 -0.000288384 -0.000062386 16 16 -0.000824084 -0.000492140 -0.000418960 17 8 -0.000151574 -0.000108610 -0.000279639 18 1 0.000038973 0.000026260 0.000006680 19 1 0.000014676 0.000028828 0.000018520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088760 RMS 0.000251526 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008571399 at pt 143 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 5.58227 # 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 2.535500 -1.196241 -0.265101 2 6 0 1.473407 -1.384376 0.542076 3 6 0 0.612779 -0.270458 0.973888 4 6 0 0.945385 1.082874 0.457007 5 6 0 2.127882 1.201344 -0.411537 6 6 0 2.874264 0.134088 -0.755298 7 1 0 -1.067431 0.277014 2.188735 8 1 0 3.171936 -2.022324 -0.580587 9 1 0 1.206729 -2.375225 0.910183 10 6 0 -0.433854 -0.501811 1.789231 11 6 0 0.200802 2.168068 0.731508 12 1 0 2.365557 2.202891 -0.771538 13 1 0 3.743781 0.222395 -1.404182 14 1 0 0.421520 3.152925 0.344428 15 8 0 -2.123624 1.068072 -0.529082 16 16 0 -2.168430 -0.337850 -0.413076 17 8 0 -1.829922 -1.451948 -1.206389 18 1 0 -0.696681 2.148207 1.335398 19 1 0 -0.679825 -1.482495 2.169090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467595 1.472398 0.000000 4 C 2.871284 2.524553 1.486373 0.000000 5 C 2.436393 2.832607 2.526092 1.471972 0.000000 6 C 1.457680 2.439531 2.875423 2.467884 1.346956 7 H 4.601402 3.453630 2.144454 2.774838 4.222064 8 H 1.089493 2.133624 3.469109 3.959342 3.392736 9 H 2.130007 1.090139 2.187894 3.497445 3.922666 10 C 3.676898 2.443760 1.346755 2.487640 3.782408 11 C 4.214572 3.778262 2.484931 1.344395 2.440234 12 H 3.440852 3.923009 3.498028 2.186469 1.090499 13 H 2.184027 3.394736 3.962486 3.469217 2.134201 14 H 4.873980 4.661827 3.486022 2.138274 2.700337 15 O 5.186929 4.483359 3.396834 3.223570 4.255218 16 S 4.783899 3.907749 3.108590 3.531479 4.563706 17 O 4.473066 3.738138 3.480850 4.110297 4.830731 18 H 4.918732 4.221111 2.774043 2.145434 3.453475 19 H 4.042962 2.700595 2.137373 3.486210 4.663244 6 7 8 9 10 6 C 0.000000 7 H 4.921861 0.000000 8 H 2.183860 5.561325 0.000000 9 H 3.442550 3.720332 2.491781 0.000000 10 C 4.221687 1.080551 4.574901 2.640818 0.000000 11 C 3.673562 2.703334 5.301756 4.656750 2.941058 12 H 2.130491 4.925203 4.305712 5.013005 4.659362 13 H 1.088535 6.004981 2.458470 4.305873 5.308012 14 H 4.042119 3.726836 5.933266 5.612225 4.021967 15 O 5.089438 3.021233 6.131570 5.001902 3.270234 16 S 5.076278 2.891311 5.602233 4.158559 2.808165 17 O 4.984813 3.885560 5.073021 3.814914 3.438824 18 H 4.602101 2.089738 6.002543 4.925974 2.701414 19 H 4.878210 1.801803 4.763214 2.437397 1.080062 11 12 13 14 15 11 C 0.000000 12 H 2.635626 0.000000 13 H 4.571598 2.494415 0.000000 14 H 1.080967 2.434589 4.762673 0.000000 15 O 2.863919 4.636738 5.992278 3.404026 0.000000 16 S 3.633587 5.209692 6.020830 4.412160 1.411411 17 O 4.580808 5.581128 5.823118 5.355267 2.625930 18 H 1.081921 3.717455 5.561632 1.800515 2.584404 19 H 4.021039 5.612817 5.936599 5.101908 3.983726 16 17 18 19 16 S 0.000000 17 O 1.408953 0.000000 18 H 3.376934 4.550388 0.000000 19 H 3.192763 3.566163 3.725228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070299 0.7192914 0.6236342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4930670622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000533 0.000284 0.000202 Rot= 1.000000 -0.000009 -0.000010 0.000098 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) = -0.120814899162E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030905 -0.000043725 -0.000103558 2 6 -0.000059858 0.000047627 -0.000100825 3 6 0.000171699 0.000145239 0.000053561 4 6 0.000342159 0.000130025 0.000121229 5 6 0.000422690 0.000030873 0.000212900 6 6 0.000218848 -0.000050277 0.000106520 7 1 0.000030976 0.000027266 0.000018079 8 1 -0.000022322 -0.000001786 -0.000017724 9 1 -0.000019641 0.000013107 -0.000021645 10 6 0.000233654 0.000268141 0.000162813 11 6 0.000434696 0.000206849 0.000122398 12 1 0.000050561 -0.000008083 0.000035056 13 1 0.000020895 -0.000011453 0.000014571 14 1 0.000049195 0.000011217 0.000021949 15 8 -0.000994075 -0.000275646 -0.000032860 16 16 -0.000755341 -0.000452942 -0.000352042 17 8 -0.000140579 -0.000087090 -0.000258494 18 1 0.000035344 0.000024073 0.000003584 19 1 0.000012005 0.000026584 0.000014486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994075 RMS 0.000229096 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009519955 at pt 143 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 5.84810 # 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 2.534656 -1.197739 -0.267689 2 6 0 1.471872 -1.383257 0.539122 3 6 0 0.617103 -0.266435 0.975270 4 6 0 0.954379 1.086562 0.460178 5 6 0 2.139214 1.202467 -0.405672 6 6 0 2.880659 0.132780 -0.752457 7 1 0 -1.058577 0.286160 2.193499 8 1 0 3.166480 -2.025983 -0.586720 9 1 0 1.200070 -2.374053 0.903630 10 6 0 -0.427704 -0.494605 1.793542 11 6 0 0.212538 2.173526 0.734588 12 1 0 2.382545 2.204186 -0.761361 13 1 0 3.751562 0.219163 -1.399761 14 1 0 0.437601 3.158508 0.350441 15 8 0 -2.143636 1.063338 -0.529524 16 16 0 -2.176080 -0.342804 -0.416420 17 8 0 -1.832751 -1.453763 -1.211695 18 1 0 -0.686820 2.155097 1.335719 19 1 0 -0.676343 -1.474532 2.173489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472462 0.000000 4 C 2.871428 2.524686 1.486498 0.000000 5 C 2.436473 2.832658 2.526162 1.472061 0.000000 6 C 1.457737 2.439514 2.875430 2.467942 1.346934 7 H 4.601166 3.453561 2.144142 2.774354 4.221513 8 H 1.089482 2.133616 3.469171 3.959461 3.392778 9 H 2.129982 1.090146 2.187930 3.497553 3.922723 10 C 3.676772 2.443698 1.346571 2.487590 3.782283 11 C 4.214525 3.778205 2.484957 1.344291 2.440334 12 H 3.440921 3.923051 3.498091 2.186526 1.090489 13 H 2.184046 3.394703 3.962501 3.469292 2.134190 14 H 4.874075 4.661861 3.486096 2.138238 2.700609 15 O 5.202638 4.494411 3.413852 3.252344 4.286899 16 S 4.789997 3.911925 3.121619 3.551237 4.583638 17 O 4.475594 3.740436 3.492041 4.125106 4.845795 18 H 4.918366 4.220718 2.773798 2.145197 3.453463 19 H 4.043078 2.700799 2.137341 3.486243 4.663234 6 7 8 9 10 6 C 0.000000 7 H 4.921358 0.000000 8 H 2.183900 5.561181 0.000000 9 H 3.442559 3.720482 2.491799 0.000000 10 C 4.221492 1.080536 4.574815 2.640819 0.000000 11 C 3.673529 2.703018 5.301652 4.656638 2.941125 12 H 2.130474 4.924565 4.305738 5.013054 4.659238 13 H 1.088548 6.004452 2.458463 4.305867 5.307817 14 H 4.042270 3.726365 5.933296 5.612184 4.022005 15 O 5.114604 3.032526 6.143657 5.004994 3.281500 16 S 5.090158 2.907935 5.604020 4.155346 2.822020 17 O 4.994421 3.901541 5.070536 3.810451 3.453345 18 H 4.601863 2.089717 6.002093 4.925470 2.701418 19 H 4.878204 1.801815 4.763417 2.437747 1.080018 11 12 13 14 15 11 C 0.000000 12 H 2.635855 0.000000 13 H 4.571616 2.494409 0.000000 14 H 1.080931 2.435085 4.762908 0.000000 15 O 2.895178 4.673499 6.018580 3.439020 0.000000 16 S 3.655439 5.233278 6.034874 4.436055 1.411057 17 O 4.596569 5.599295 5.832547 5.372877 2.626367 18 H 1.081916 3.717681 5.561468 1.800535 2.606411 19 H 4.021054 5.612762 5.936587 5.101905 3.987482 16 17 18 19 16 S 0.000000 17 O 1.408746 0.000000 18 H 3.395201 4.563588 0.000000 19 H 3.199632 3.577314 3.725073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043607 0.7150627 0.6200411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1569860838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000534 0.000284 0.000185 Rot= 1.000000 -0.000008 -0.000005 0.000098 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) = -0.121923915464E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-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 -0.000022746 -0.000035678 -0.000090364 2 6 -0.000060374 0.000044841 -0.000101918 3 6 0.000152210 0.000132291 0.000037217 4 6 0.000312881 0.000118222 0.000102052 5 6 0.000395583 0.000027486 0.000200603 6 6 0.000213278 -0.000046617 0.000112431 7 1 0.000028523 0.000024456 0.000015494 8 1 -0.000019902 -0.000000504 -0.000015450 9 1 -0.000018694 0.000013933 -0.000021945 10 6 0.000205406 0.000244990 0.000131463 11 6 0.000390472 0.000186602 0.000091306 12 1 0.000046802 -0.000009130 0.000033556 13 1 0.000020524 -0.000010833 0.000016038 14 1 0.000044118 0.000009518 0.000018095 15 8 -0.000905846 -0.000262569 -0.000006981 16 16 -0.000692894 -0.000415275 -0.000295238 17 8 -0.000131058 -0.000068186 -0.000237997 18 1 0.000031911 0.000021922 0.000000520 19 1 0.000009806 0.000024528 0.000011117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905846 RMS 0.000208721 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010659347 at pt 143 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 6.11393 # 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 2.533972 -1.199174 -0.270146 2 6 0 1.470181 -1.382109 0.535874 3 6 0 0.621305 -0.262403 0.976310 4 6 0 0.963378 1.090227 0.463102 5 6 0 2.150850 1.203579 -0.399606 6 6 0 2.887482 0.131504 -0.749186 7 1 0 -1.049755 0.295324 2.198036 8 1 0 3.161227 -2.029546 -0.592610 9 1 0 1.193015 -2.372847 0.896500 10 6 0 -0.421788 -0.487400 1.797369 11 6 0 0.224066 2.178919 0.737035 12 1 0 2.399984 2.205439 -0.750822 13 1 0 3.760042 0.215976 -1.394530 14 1 0 0.453466 3.163960 0.355712 15 8 0 -2.163622 1.058486 -0.529447 16 16 0 -2.183782 -0.347813 -0.419474 17 8 0 -1.835640 -1.455369 -1.217067 18 1 0 -0.677280 2.161971 1.335217 19 1 0 -0.673231 -1.466600 2.177226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467689 1.472520 0.000000 4 C 2.871546 2.524795 1.486608 0.000000 5 C 2.436547 2.832704 2.526214 1.472143 0.000000 6 C 1.457790 2.439497 2.875423 2.467990 1.346914 7 H 4.600929 3.453497 2.143855 2.773908 4.220965 8 H 1.089472 2.133609 3.469223 3.959553 3.392817 9 H 2.129962 1.090153 2.187966 3.497635 3.922775 10 C 3.676650 2.443649 1.346405 2.487541 3.782139 11 C 4.214450 3.778119 2.484976 1.344199 2.440438 12 H 3.440987 3.923087 3.498131 2.186583 1.090478 13 H 2.184064 3.394672 3.962499 3.469358 2.134182 14 H 4.874130 4.661857 3.486155 2.138203 2.700872 15 O 5.218396 4.505101 3.430433 3.280897 4.318864 16 S 4.796281 3.915852 3.134329 3.570926 4.603938 17 O 4.478370 3.742542 3.502949 4.139750 4.861106 18 H 4.917990 4.220313 2.773577 2.144989 3.453469 19 H 4.043179 2.700998 2.137315 3.486269 4.663191 6 7 8 9 10 6 C 0.000000 7 H 4.920853 0.000000 8 H 2.183939 5.561034 0.000000 9 H 3.442568 3.720639 2.491819 0.000000 10 C 4.221286 1.080525 4.574736 2.640845 0.000000 11 C 3.673493 2.702790 5.301514 4.656486 2.941206 12 H 2.130461 4.923921 4.305766 5.013097 4.659083 13 H 1.088561 6.003914 2.458460 4.305862 5.307604 14 H 4.042403 3.725977 5.933278 5.612096 4.022049 15 O 5.140159 3.043400 6.155806 5.007433 3.292085 16 S 5.104525 2.924210 5.606008 4.151542 2.835225 17 O 5.004494 3.917330 5.068363 3.805480 3.467386 18 H 4.601637 2.089871 6.001622 4.924942 2.701486 19 H 4.878166 1.801827 4.763609 2.438118 1.079975 11 12 13 14 15 11 C 0.000000 12 H 2.636103 0.000000 13 H 4.571634 2.494410 0.000000 14 H 1.080897 2.435592 4.763130 0.000000 15 O 2.925817 4.710733 6.045493 3.473568 0.000000 16 S 3.676904 5.257356 6.049598 4.459657 1.410737 17 O 4.611828 5.617776 5.842649 5.389976 2.626759 18 H 1.081913 3.717930 5.561317 1.800556 2.627521 19 H 4.021082 5.612662 5.936532 5.101906 3.990414 16 17 18 19 16 S 0.000000 17 O 1.408559 0.000000 18 H 3.412844 4.576145 0.000000 19 H 3.205667 3.587833 3.724986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021324 0.7108649 0.6164255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8291360997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000535 0.000284 0.000167 Rot= 1.000000 -0.000005 0.000001 0.000098 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) = -0.122935193073E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-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 -0.000015450 -0.000028309 -0.000078778 2 6 -0.000059498 0.000042147 -0.000102106 3 6 0.000135003 0.000120061 0.000023388 4 6 0.000285722 0.000107148 0.000084877 5 6 0.000369803 0.000024489 0.000189639 6 6 0.000207010 -0.000043474 0.000116890 7 1 0.000026289 0.000021783 0.000013166 8 1 -0.000017676 0.000000670 -0.000013480 9 1 -0.000017560 0.000014796 -0.000022115 10 6 0.000180891 0.000223229 0.000104941 11 6 0.000348894 0.000167532 0.000063062 12 1 0.000043175 -0.000010180 0.000032280 13 1 0.000019896 -0.000010317 0.000017306 14 1 0.000039359 0.000007949 0.000014685 15 8 -0.000823574 -0.000249217 0.000015666 16 16 -0.000636151 -0.000379313 -0.000246853 17 8 -0.000122856 -0.000051447 -0.000218371 18 1 0.000028710 0.000019817 -0.000002514 19 1 0.000008014 0.000022636 0.000008315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823574 RMS 0.000190174 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012022747 at pt 191 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 6.37975 # 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 2.533462 -1.200544 -0.272476 2 6 0 1.468355 -1.380933 0.532330 3 6 0 0.625388 -0.258375 0.977008 4 6 0 0.972362 1.093857 0.465769 5 6 0 2.162793 1.204680 -0.393314 6 6 0 2.894740 0.130264 -0.745472 7 1 0 -1.040969 0.304476 2.202337 8 1 0 3.156198 -2.033002 -0.598270 9 1 0 1.185597 -2.371605 0.888793 10 6 0 -0.416085 -0.480219 1.800730 11 6 0 0.235327 2.184218 0.738786 12 1 0 2.417875 2.206654 -0.739871 13 1 0 3.769229 0.212842 -1.388466 14 1 0 0.469051 3.169260 0.360192 15 8 0 -2.183534 1.053533 -0.528824 16 16 0 -2.191542 -0.352860 -0.422248 17 8 0 -1.838605 -1.456761 -1.222494 18 1 0 -0.668172 2.168774 1.333754 19 1 0 -0.670447 -1.458716 2.180341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467719 1.472572 0.000000 4 C 2.871640 2.524882 1.486704 0.000000 5 C 2.436617 2.832748 2.526247 1.472219 0.000000 6 C 1.457840 2.439482 2.875402 2.468027 1.346898 7 H 4.600690 3.453439 2.143591 2.773499 4.220410 8 H 1.089463 2.133604 3.469265 3.959617 3.392853 9 H 2.129946 1.090160 2.188003 3.497692 3.922821 10 C 3.676530 2.443612 1.346253 2.487493 3.781973 11 C 4.214344 3.778001 2.484987 1.344116 2.440547 12 H 3.441049 3.923119 3.498149 2.186639 1.090468 13 H 2.184082 3.394643 3.962480 3.469415 2.134176 14 H 4.874141 4.661813 3.486200 2.138169 2.701130 15 O 5.234179 4.515415 3.446546 3.309158 4.351065 16 S 4.802776 3.919566 3.146735 3.590522 4.624608 17 O 4.481423 3.744482 3.513574 4.154206 4.876679 18 H 4.917595 4.219887 2.773377 2.144807 3.453491 19 H 4.043265 2.701197 2.137292 3.486288 4.663113 6 7 8 9 10 6 C 0.000000 7 H 4.920340 0.000000 8 H 2.183976 5.560883 0.000000 9 H 3.442578 3.720807 2.491842 0.000000 10 C 4.221066 1.080517 4.574663 2.640900 0.000000 11 C 3.673450 2.702655 5.301336 4.656291 2.941307 12 H 2.130452 4.923258 4.305794 5.013134 4.658891 13 H 1.088573 6.003355 2.458462 4.305860 5.307368 14 H 4.042519 3.725674 5.933207 5.611955 4.022103 15 O 5.166066 3.053815 6.168004 5.009217 3.301983 16 S 5.119389 2.940128 5.608225 4.147195 2.847823 17 O 5.015053 3.932894 5.066535 3.800036 3.480960 18 H 4.601418 2.090220 6.001121 4.924377 2.701625 19 H 4.878094 1.801837 4.763790 2.438516 1.079936 11 12 13 14 15 11 C 0.000000 12 H 2.636370 0.000000 13 H 4.571651 2.494418 0.000000 14 H 1.080865 2.436116 4.763337 0.000000 15 O 2.955702 4.748389 6.072984 3.507543 0.000000 16 S 3.697899 5.281923 6.065013 4.482889 1.410448 17 O 4.626505 5.636591 5.853454 5.406500 2.627114 18 H 1.081913 3.718204 5.561176 1.800576 2.647504 19 H 4.021128 5.612513 5.936431 5.101917 3.992543 16 17 18 19 16 S 0.000000 17 O 1.408388 0.000000 18 H 3.429698 4.587899 0.000000 19 H 3.210937 3.597761 3.724969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003541 0.7066980 0.6127921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5098148043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000535 0.000282 0.000148 Rot= 1.000000 -0.000003 0.000006 0.000097 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) = -0.123857377171E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-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 -0.000008885 -0.000021523 -0.000068553 2 6 -0.000057490 0.000039511 -0.000101655 3 6 0.000119818 0.000108497 0.000011715 4 6 0.000260506 0.000096826 0.000069399 5 6 0.000345285 0.000021870 0.000179916 6 6 0.000200320 -0.000040804 0.000120259 7 1 0.000024258 0.000019251 0.000011085 8 1 -0.000015629 0.000001743 -0.000011779 9 1 -0.000016278 0.000015693 -0.000022202 10 6 0.000159689 0.000202792 0.000082586 11 6 0.000309762 0.000149487 0.000037196 12 1 0.000039666 -0.000011247 0.000031220 13 1 0.000019051 -0.000009897 0.000018445 14 1 0.000034885 0.000006505 0.000011639 15 8 -0.000746911 -0.000235632 0.000035469 16 16 -0.000584565 -0.000345223 -0.000205479 17 8 -0.000115851 -0.000036499 -0.000199753 18 1 0.000025795 0.000017768 -0.000005516 19 1 0.000006576 0.000020882 0.000006008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746911 RMS 0.000173282 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013642923 at pt 191 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 6.64558 # 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 2.533144 -1.201846 -0.274679 2 6 0 1.466415 -1.379736 0.528490 3 6 0 0.629357 -0.254369 0.977365 4 6 0 0.981309 1.097437 0.468162 5 6 0 2.175040 1.205770 -0.386770 6 6 0 2.902442 0.129066 -0.741294 7 1 0 -1.032222 0.313581 2.206398 8 1 0 3.151420 -2.036342 -0.603710 9 1 0 1.177850 -2.370330 0.880502 10 6 0 -0.410574 -0.473086 1.803642 11 6 0 0.246249 2.189391 0.739768 12 1 0 2.436216 2.207834 -0.728457 13 1 0 3.779138 0.209773 -1.381533 14 1 0 0.484278 3.174381 0.363815 15 8 0 -2.203322 1.048498 -0.527623 16 16 0 -2.199367 -0.357924 -0.424747 17 8 0 -1.841666 -1.457926 -1.227967 18 1 0 -0.659614 2.175445 1.331173 19 1 0 -0.667947 -1.450902 2.182870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467739 1.472619 0.000000 4 C 2.871708 2.524946 1.486788 0.000000 5 C 2.436682 2.832789 2.526264 1.472290 0.000000 6 C 1.457888 2.439468 2.875366 2.468052 1.346883 7 H 4.600445 3.453387 2.143346 2.773121 4.219840 8 H 1.089454 2.133600 3.469298 3.959654 3.392885 9 H 2.129934 1.090165 2.188040 3.497722 3.922864 10 C 3.676409 2.443586 1.346115 2.487446 3.781780 11 C 4.214200 3.777845 2.484993 1.344041 2.440662 12 H 3.441109 3.923148 3.498145 2.186695 1.090457 13 H 2.184100 3.394615 3.962442 3.469462 2.134173 14 H 4.874104 4.661726 3.486233 2.138136 2.701385 15 O 5.249966 4.525336 3.462156 3.337043 4.383449 16 S 4.809509 3.923101 3.158848 3.609994 4.645645 17 O 4.484785 3.746286 3.523917 4.168443 4.892526 18 H 4.917170 4.219433 2.773197 2.144648 3.453528 19 H 4.043335 2.701396 2.137272 3.486302 4.662996 6 7 8 9 10 6 C 0.000000 7 H 4.919809 0.000000 8 H 2.184012 5.560728 0.000000 9 H 3.442589 3.720994 2.491869 0.000000 10 C 4.220825 1.080511 4.574594 2.640987 0.000000 11 C 3.673397 2.702620 5.301110 4.656044 2.941433 12 H 2.130449 4.922564 4.305823 5.013165 4.658656 13 H 1.088584 6.002766 2.458469 4.305860 5.307101 14 H 4.042614 3.725461 5.933075 5.611758 4.022173 15 O 5.192287 3.063731 6.180234 5.010342 3.311188 16 S 5.134765 2.955684 5.610707 4.142348 2.859853 17 O 5.026127 3.948202 5.065093 3.794153 3.494079 18 H 4.601199 2.090788 6.000575 4.923764 2.701845 19 H 4.877982 1.801847 4.763962 2.438950 1.079898 11 12 13 14 15 11 C 0.000000 12 H 2.636661 0.000000 13 H 4.571664 2.494433 0.000000 14 H 1.080835 2.436664 4.763532 0.000000 15 O 2.984680 4.786409 6.101020 3.540795 0.000000 16 S 3.718326 5.306975 6.081138 4.505658 1.410186 17 O 4.640505 5.655757 5.865001 5.422366 2.627440 18 H 1.081916 3.718506 5.561039 1.800595 2.666115 19 H 4.021198 5.612309 5.936276 5.101943 3.993889 16 17 18 19 16 S 0.000000 17 O 1.408231 0.000000 18 H 3.445585 4.598677 0.000000 19 H 3.215511 3.607142 3.725031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990387 0.7025624 0.6091463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1993896815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 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) = -0.124698431501E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-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 -0.000002934 -0.000015245 -0.000059467 2 6 -0.000054567 0.000036901 -0.000100808 3 6 0.000106395 0.000097555 0.000001845 4 6 0.000237075 0.000087318 0.000055347 5 6 0.000321965 0.000019626 0.000171376 6 6 0.000193440 -0.000038580 0.000122835 7 1 0.000022427 0.000016869 0.000009239 8 1 -0.000013727 0.000002727 -0.000010299 9 1 -0.000014879 0.000016627 -0.000022245 10 6 0.000141433 0.000183623 0.000063835 11 6 0.000272981 0.000132337 0.000013364 12 1 0.000036257 -0.000012342 0.000030366 13 1 0.000018014 -0.000009567 0.000019516 14 1 0.000030668 0.000005182 0.000008893 15 8 -0.000675624 -0.000221869 0.000052777 16 16 -0.000537652 -0.000313107 -0.000169937 17 8 -0.000109930 -0.000023067 -0.000182245 18 1 0.000023221 0.000015770 -0.000008510 19 1 0.000005436 0.000019244 0.000004119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675624 RMS 0.000157914 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 = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015570852 at pt 191 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 6.91140 # 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 2.533041 -1.203075 -0.276754 2 6 0 1.464384 -1.378522 0.524347 3 6 0 0.633213 -0.250404 0.977377 4 6 0 0.990189 1.100949 0.470260 5 6 0 2.187589 1.206848 -0.379948 6 6 0 2.910600 0.127916 -0.736627 7 1 0 -1.023509 0.322599 2.210219 8 1 0 3.146925 -2.039550 -0.608938 9 1 0 1.169808 -2.369028 0.871612 10 6 0 -0.405232 -0.466031 1.806124 11 6 0 0.256754 2.194400 0.739893 12 1 0 2.455003 2.208984 -0.716526 13 1 0 3.789791 0.206784 -1.373683 14 1 0 0.499056 3.179291 0.366499 15 8 0 -2.222928 1.043407 -0.525808 16 16 0 -2.207261 -0.362986 -0.426973 17 8 0 -1.844842 -1.458849 -1.233474 18 1 0 -0.651729 2.181919 1.327309 19 1 0 -0.665683 -1.443186 2.184851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467747 1.472661 0.000000 4 C 2.871750 2.524987 1.486860 0.000000 5 C 2.436744 2.832828 2.526262 1.472357 0.000000 6 C 1.457934 2.439457 2.875314 2.468066 1.346871 7 H 4.600192 3.453344 2.143118 2.772772 4.219242 8 H 1.089445 2.133598 3.469321 3.959660 3.392914 9 H 2.129928 1.090169 2.188078 3.497725 3.922903 10 C 3.676284 2.443574 1.345988 2.487400 3.781555 11 C 4.214012 3.777645 2.484993 1.343973 2.440783 12 H 3.441168 3.923174 3.498116 2.186752 1.090445 13 H 2.184119 3.394588 3.962384 3.469500 2.134172 14 H 4.874013 4.661591 3.486255 2.138103 2.701639 15 O 5.265734 4.534847 3.477219 3.364459 4.415954 16 S 4.816511 3.926487 3.170673 3.629300 4.667044 17 O 4.488495 3.747981 3.533972 4.182425 4.908660 18 H 4.916703 4.218937 2.773036 2.144511 3.453580 19 H 4.043388 2.701600 2.137254 3.486310 4.662836 6 7 8 9 10 6 C 0.000000 7 H 4.919249 0.000000 8 H 2.184047 5.560567 0.000000 9 H 3.442603 3.721204 2.491902 0.000000 10 C 4.220557 1.080507 4.574528 2.641110 0.000000 11 C 3.673332 2.702697 5.300827 4.655738 2.941593 12 H 2.130450 4.921822 4.305853 5.013192 4.658370 13 H 1.088594 6.002134 2.458480 4.305864 5.306795 14 H 4.042688 3.725345 5.932873 5.611496 4.022266 15 O 5.218782 3.073111 6.192484 5.010803 3.319688 16 S 5.150668 2.970871 5.613492 4.137043 2.871350 17 O 5.037749 3.963226 5.064089 3.787866 3.506754 18 H 4.600973 2.091607 5.999969 4.923086 2.702160 19 H 4.877827 1.801854 4.764125 2.439428 1.079861 11 12 13 14 15 11 C 0.000000 12 H 2.636981 0.000000 13 H 4.571670 2.494457 0.000000 14 H 1.080806 2.437246 4.763714 0.000000 15 O 3.012576 4.824726 6.129569 3.573151 0.000000 16 S 3.738071 5.332502 6.097994 4.527855 1.409948 17 O 4.653721 5.675288 5.877336 5.437473 2.627742 18 H 1.081922 3.718842 5.560901 1.800614 2.683080 19 H 4.021297 5.612042 5.936060 5.101991 3.994475 16 17 18 19 16 S 0.000000 17 O 1.408087 0.000000 18 H 3.460308 4.608289 0.000000 19 H 3.219460 3.616021 3.725179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982032 0.6984590 0.6054940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8983330889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 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) = -0.125465841135E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-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 0.000002485 -0.000009409 -0.000051321 2 6 -0.000050895 0.000034298 -0.000099773 3 6 0.000094532 0.000087216 -0.000006504 4 6 0.000215313 0.000078719 0.000042510 5 6 0.000299756 0.000017771 0.000163948 6 6 0.000186611 -0.000036787 0.000124900 7 1 0.000020781 0.000014635 0.000007610 8 1 -0.000011952 0.000003616 -0.000009016 9 1 -0.000013387 0.000017600 -0.000022281 10 6 0.000125784 0.000165681 0.000048160 11 6 0.000238477 0.000115924 -0.000008734 12 1 0.000032932 -0.000013473 0.000029708 13 1 0.000016792 -0.000009329 0.000020574 14 1 0.000026703 0.000003980 0.000006400 15 8 -0.000609541 -0.000208024 0.000067908 16 16 -0.000495005 -0.000283046 -0.000139286 17 8 -0.000104998 -0.000010896 -0.000165881 18 1 0.000021061 0.000013820 -0.000011514 19 1 0.000004552 0.000017704 0.000002592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609541 RMS 0.000143977 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017870229 at pt 287 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 7.17721 # 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 2.533179 -1.204226 -0.278696 2 6 0 1.462284 -1.377301 0.519894 3 6 0 0.636958 -0.246503 0.977039 4 6 0 0.998968 1.104372 0.472037 5 6 0 2.200432 1.207914 -0.372820 6 6 0 2.919229 0.126824 -0.731438 7 1 0 -1.014828 0.331485 2.213801 8 1 0 3.142756 -2.042610 -0.613953 9 1 0 1.161507 -2.367706 0.862102 10 6 0 -0.400038 -0.459087 1.808192 11 6 0 0.266753 2.199204 0.739064 12 1 0 2.474220 2.210105 -0.704026 13 1 0 3.801214 0.203895 -1.364856 14 1 0 0.513276 3.183953 0.368147 15 8 0 -2.242286 1.038287 -0.523342 16 16 0 -2.215227 -0.368020 -0.428924 17 8 0 -1.848155 -1.459511 -1.239007 18 1 0 -0.644654 2.188124 1.321984 19 1 0 -0.663604 -1.435599 2.186323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467743 1.472701 0.000000 4 C 2.871764 2.525005 1.486923 0.000000 5 C 2.436801 2.832867 2.526242 1.472419 0.000000 6 C 1.457979 2.439449 2.875244 2.468067 1.346861 7 H 4.599924 3.453310 2.142906 2.772448 4.218605 8 H 1.089436 2.133597 3.469335 3.959634 3.392938 9 H 2.129927 1.090172 2.188119 3.497699 3.922940 10 C 3.676152 2.443577 1.345871 2.487355 3.781289 11 C 4.213770 3.777395 2.484988 1.343911 2.440912 12 H 3.441227 3.923197 3.498061 2.186810 1.090433 13 H 2.184139 3.394563 3.962303 3.469527 2.134173 14 H 4.873862 4.661403 3.486269 2.138071 2.701898 15 O 5.281457 4.543924 3.491686 3.391294 4.448502 16 S 4.823813 3.929757 3.182209 3.648386 4.688791 17 O 4.492600 3.749600 3.543731 4.196103 4.925088 18 H 4.916181 4.218387 2.772891 2.144393 3.453648 19 H 4.043423 2.701811 2.137236 3.486313 4.662625 6 7 8 9 10 6 C 0.000000 7 H 4.918650 0.000000 8 H 2.184081 5.560398 0.000000 9 H 3.442620 3.721445 2.491942 0.000000 10 C 4.220254 1.080505 4.574464 2.641275 0.000000 11 C 3.673250 2.702901 5.300475 4.655361 2.941795 12 H 2.130457 4.921014 4.305885 5.013215 4.658024 13 H 1.088603 6.001443 2.458497 4.305871 5.306439 14 H 4.042739 3.725334 5.932592 5.611160 4.022389 15 O 5.245504 3.081910 6.204742 5.010594 3.327471 16 S 5.167110 2.985676 5.616625 4.131323 2.882342 17 O 5.049954 3.977937 5.063585 3.781209 3.518994 18 H 4.600735 2.092719 5.999287 4.922326 2.702585 19 H 4.877621 1.801860 4.764282 2.439962 1.079826 11 12 13 14 15 11 C 0.000000 12 H 2.637335 0.000000 13 H 4.571668 2.494492 0.000000 14 H 1.080779 2.437875 4.763883 0.000000 15 O 3.039190 4.863254 6.158592 3.604408 0.000000 16 S 3.757001 5.358481 6.115605 4.549347 1.409732 17 O 4.666026 5.695192 5.890512 5.451702 2.628024 18 H 1.081934 3.719216 5.560756 1.800634 2.698107 19 H 4.021432 5.611703 5.935774 5.102065 3.994325 16 17 18 19 16 S 0.000000 17 O 1.407952 0.000000 18 H 3.473651 4.616528 0.000000 19 H 3.222852 3.624447 3.725428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978681 0.6943906 0.6018429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6072627097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 0.000025 0.000093 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) = -0.126166769513E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007450 -0.000003964 -0.000043940 2 6 -0.000046602 0.000031682 -0.000098731 3 6 0.000084039 0.000077475 -0.000013580 4 6 0.000195093 0.000071166 0.000030717 5 6 0.000278596 0.000016325 0.000157622 6 6 0.000179987 -0.000035416 0.000126634 7 1 0.000019308 0.000012555 0.000006178 8 1 -0.000010279 0.000004413 -0.000007894 9 1 -0.000011818 0.000018616 -0.000022336 10 6 0.000112435 0.000148932 0.000035101 11 6 0.000206257 0.000100077 -0.000029345 12 1 0.000029674 -0.000014636 0.000029235 13 1 0.000015391 -0.000009183 0.000021675 14 1 0.000022980 0.000002894 0.000004121 15 8 -0.000548526 -0.000194155 0.000081154 16 16 -0.000456287 -0.000255109 -0.000112729 17 8 -0.000100971 0.000000182 -0.000150698 18 1 0.000019392 0.000011902 -0.000014557 19 1 0.000003882 0.000016245 0.000001373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548526 RMS 0.000131405 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020617888 at pt 287 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.44301 # 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 2.533588 -1.205291 -0.280495 2 6 0 1.460141 -1.376082 0.515124 3 6 0 0.640589 -0.242693 0.976340 4 6 0 1.007603 1.107684 0.473461 5 6 0 2.213552 1.208967 -0.365361 6 6 0 2.928340 0.125801 -0.725692 7 1 0 -1.006178 0.340188 2.217147 8 1 0 3.138962 -2.045504 -0.618750 9 1 0 1.152988 -2.366376 0.851953 10 6 0 -0.394970 -0.452296 1.809860 11 6 0 0.276145 2.203753 0.737173 12 1 0 2.493838 2.211202 -0.690905 13 1 0 3.813432 0.201131 -1.354986 14 1 0 0.526816 3.188324 0.368648 15 8 0 -2.261319 1.033173 -0.520186 16 16 0 -2.223262 -0.372998 -0.430593 17 8 0 -1.851627 -1.459889 -1.244554 18 1 0 -0.638527 2.193980 1.315013 19 1 0 -0.661660 -1.428182 2.187320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467727 1.472737 0.000000 4 C 2.871748 2.524999 1.486978 0.000000 5 C 2.436856 2.832907 2.526201 1.472479 0.000000 6 C 1.458024 2.439444 2.875153 2.468055 1.346852 7 H 4.599637 3.453287 2.142707 2.772148 4.217912 8 H 1.089427 2.133597 3.469338 3.959571 3.392959 9 H 2.129933 1.090174 2.188162 3.497640 3.922974 10 C 3.676009 2.443595 1.345761 2.487310 3.780975 11 C 4.213465 3.777085 2.484979 1.343854 2.441051 12 H 3.441286 3.923219 3.497977 2.186869 1.090420 13 H 2.184160 3.394538 3.962195 3.469544 2.134176 14 H 4.873641 4.661154 3.486275 2.138038 2.702166 15 O 5.297104 4.552543 3.505496 3.417417 4.480998 16 S 4.831446 3.932940 3.193445 3.667182 4.710859 17 O 4.497149 3.751173 3.553179 4.209418 4.941807 18 H 4.915588 4.217768 2.772762 2.144293 3.453731 19 H 4.043439 2.702034 2.137220 3.486311 4.662357 6 7 8 9 10 6 C 0.000000 7 H 4.917997 0.000000 8 H 2.184115 5.560217 0.000000 9 H 3.442642 3.721725 2.491991 0.000000 10 C 4.219907 1.080503 4.574400 2.641489 0.000000 11 C 3.673146 2.703248 5.300041 4.654901 2.942048 12 H 2.130470 4.920119 4.305919 5.013234 4.657603 13 H 1.088611 6.000676 2.458520 4.305883 5.306022 14 H 4.042765 3.725440 5.932218 5.610737 4.022549 15 O 5.272392 3.090081 6.216993 5.009710 3.334516 16 S 5.184100 3.000076 5.620154 4.125233 2.892849 17 O 5.062778 3.992297 5.063651 3.774226 3.530799 18 H 4.600476 2.094172 5.998506 4.921462 2.703141 19 H 4.877356 1.801864 4.764435 2.440565 1.079793 11 12 13 14 15 11 C 0.000000 12 H 2.637731 0.000000 13 H 4.571655 2.494538 0.000000 14 H 1.080754 2.438564 4.764040 0.000000 15 O 3.064300 4.901879 6.188036 3.634336 0.000000 16 S 3.774965 5.384876 6.133988 4.569982 1.409536 17 O 4.677278 5.715462 5.904581 5.464916 2.628292 18 H 1.081951 3.719639 5.560600 1.800653 2.710882 19 H 4.021611 5.611280 5.935405 5.102174 3.993466 16 17 18 19 16 S 0.000000 17 O 1.407827 0.000000 18 H 3.485384 4.623176 0.000000 19 H 3.225754 3.632464 3.725790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980575 0.6903617 0.5982023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3269697383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 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) = -0.126808171214E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011994 0.000001110 -0.000037169 2 6 -0.000041755 0.000029057 -0.000097815 3 6 0.000074745 0.000068350 -0.000019601 4 6 0.000176304 0.000064824 0.000019822 5 6 0.000258412 0.000015305 0.000152388 6 6 0.000173714 -0.000034439 0.000128200 7 1 0.000017996 0.000010634 0.000004920 8 1 -0.000008697 0.000005105 -0.000006922 9 1 -0.000010186 0.000019665 -0.000022423 10 6 0.000101107 0.000133347 0.000024240 11 6 0.000176367 0.000084602 -0.000048650 12 1 0.000026467 -0.000015822 0.000028940 13 1 0.000013798 -0.000009126 0.000022855 14 1 0.000019501 0.000001920 0.000002020 15 8 -0.000492444 -0.000180380 0.000092803 16 16 -0.000421234 -0.000229312 -0.000089642 17 8 -0.000097764 0.000010319 -0.000136701 18 1 0.000018292 0.000009993 -0.000017678 19 1 0.000003385 0.000014850 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492444 RMS 0.000120151 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023907597 at pt 287 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.70880 # 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 2.534303 -1.206264 -0.282139 2 6 0 1.457984 -1.374879 0.510031 3 6 0 0.644104 -0.239007 0.975273 4 6 0 1.016044 1.110855 0.474497 5 6 0 2.226921 1.210005 -0.357552 6 6 0 2.937941 0.124859 -0.719353 7 1 0 -0.997563 0.348645 2.220256 8 1 0 3.135602 -2.048206 -0.623315 9 1 0 1.144302 -2.365052 0.841149 10 6 0 -0.390011 -0.445705 1.811141 11 6 0 0.284821 2.207993 0.734111 12 1 0 2.513809 2.212279 -0.677125 13 1 0 3.826463 0.198518 -1.344007 14 1 0 0.539541 3.192356 0.367883 15 8 0 -2.279936 1.028105 -0.516304 16 16 0 -2.231358 -0.377889 -0.431971 17 8 0 -1.855280 -1.459959 -1.250102 18 1 0 -0.633490 2.199397 1.306211 19 1 0 -0.659795 -1.420983 2.187879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467695 1.472772 0.000000 4 C 2.871698 2.524965 1.487025 0.000000 5 C 2.436909 2.832947 2.526137 1.472536 0.000000 6 C 1.458070 2.439442 2.875038 2.468027 1.346844 7 H 4.599325 3.453276 2.142519 2.771867 4.217147 8 H 1.089417 2.133599 3.469330 3.959468 3.392974 9 H 2.129945 1.090173 2.188208 3.497544 3.923007 10 C 3.675851 2.443632 1.345658 2.487265 3.780601 11 C 4.213084 3.776705 2.484966 1.343800 2.441201 12 H 3.441347 3.923239 3.497859 2.186931 1.090406 13 H 2.184183 3.394514 3.962057 3.469549 2.134182 14 H 4.873341 4.660835 3.486274 2.138005 2.702448 15 O 5.312639 4.560674 3.518578 3.442676 4.513319 16 S 4.839439 3.936064 3.204357 3.685602 4.733201 17 O 4.502194 3.752736 3.562294 4.222301 4.958802 18 H 4.914905 4.217063 2.772649 2.144209 3.453832 19 H 4.043433 2.702275 2.137202 3.486305 4.662022 6 7 8 9 10 6 C 0.000000 7 H 4.917273 0.000000 8 H 2.184149 5.560022 0.000000 9 H 3.442669 3.722053 2.492052 0.000000 10 C 4.219504 1.080503 4.574335 2.641760 0.000000 11 C 3.673016 2.703758 5.299509 4.654343 2.942364 12 H 2.130491 4.919113 4.305956 5.013249 4.657093 13 H 1.088618 5.999811 2.458548 4.305901 5.305529 14 H 4.042764 3.725676 5.931737 5.610214 4.022754 15 O 5.299370 3.097565 6.229221 5.008154 3.340799 16 S 5.201634 3.014036 5.624129 4.118826 2.902879 17 O 5.076249 4.006259 5.064366 3.766963 3.542165 18 H 4.600189 2.096022 5.997605 4.920470 2.703849 19 H 4.877021 1.801866 4.764584 2.441253 1.079760 11 12 13 14 15 11 C 0.000000 12 H 2.638179 0.000000 13 H 4.571629 2.494599 0.000000 14 H 1.080729 2.439329 4.764188 0.000000 15 O 3.087661 4.940457 6.217830 3.662679 0.000000 16 S 3.791792 5.411624 6.153149 4.589586 1.409359 17 O 4.687323 5.736076 5.919591 5.476958 2.628546 18 H 1.081974 3.720118 5.560427 1.800674 2.721078 19 H 4.021842 5.610758 5.934940 5.102322 3.991929 16 17 18 19 16 S 0.000000 17 O 1.407710 0.000000 18 H 3.495262 4.628000 0.000000 19 H 3.228229 3.640112 3.726283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4987966 0.6863798 0.5945843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0584394794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000520 0.000250 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 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) = -0.127396862368E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016167 0.000005833 -0.000030867 2 6 -0.000036447 0.000026438 -0.000097129 3 6 0.000066547 0.000059841 -0.000024759 4 6 0.000158805 0.000059874 0.000009747 5 6 0.000239131 0.000014714 0.000148222 6 6 0.000167881 -0.000033810 0.000129707 7 1 0.000016823 0.000008880 0.000003813 8 1 -0.000007189 0.000005686 -0.000006070 9 1 -0.000008503 0.000020729 -0.000022555 10 6 0.000091517 0.000118901 0.000015207 11 6 0.000148885 0.000069280 -0.000066840 12 1 0.000023317 -0.000017003 0.000028811 13 1 0.000012006 -0.000009148 0.000024145 14 1 0.000016272 0.000001045 0.000000072 15 8 -0.000441140 -0.000166750 0.000103115 16 16 -0.000389645 -0.000205687 -0.000069470 17 8 -0.000095300 0.000019599 -0.000123916 18 1 0.000017837 0.000008072 -0.000020906 19 1 0.000003034 0.000013507 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441140 RMS 0.000110184 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 8 Maximum DWI gradient std dev = 0.027834739 at pt 287 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.97458 # 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 2.535356 -1.207134 -0.283611 2 6 0 1.455847 -1.373707 0.504616 3 6 0 0.647496 -0.235481 0.973829 4 6 0 1.024233 1.113857 0.475109 5 6 0 2.240496 1.211027 -0.349381 6 6 0 2.948028 0.124015 -0.712392 7 1 0 -0.988993 0.356791 2.223125 8 1 0 3.132743 -2.050693 -0.627627 9 1 0 1.135509 -2.363752 0.829682 10 6 0 -0.385149 -0.439369 1.812045 11 6 0 0.292670 2.211865 0.729767 12 1 0 2.534061 2.213338 -0.662657 13 1 0 3.840311 0.196089 -1.331859 14 1 0 0.551305 3.195995 0.365734 15 8 0 -2.298030 1.023130 -0.511663 16 16 0 -2.239497 -0.382657 -0.433046 17 8 0 -1.859131 -1.459695 -1.255632 18 1 0 -0.629681 2.204282 1.295406 19 1 0 -0.657961 -1.414059 2.188032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467647 1.472804 0.000000 4 C 2.871611 2.524903 1.487065 0.000000 5 C 2.436959 2.832990 2.526048 1.472590 0.000000 6 C 1.458118 2.439443 2.874896 2.467981 1.346838 7 H 4.598981 3.453280 2.142340 2.771604 4.216290 8 H 1.089408 2.133603 3.469310 3.959320 3.392984 9 H 2.129967 1.090171 2.188258 3.497408 3.923038 10 C 3.675675 2.443691 1.345560 2.487220 3.780156 11 C 4.212616 3.776242 2.484949 1.343748 2.441366 12 H 3.441410 3.923259 3.497703 2.186996 1.090390 13 H 2.184208 3.394491 3.961883 3.469542 2.134190 14 H 4.872951 4.660436 3.486267 2.137972 2.702750 15 O 5.328012 4.568287 3.530851 3.466898 4.545312 16 S 4.847816 3.939158 3.214917 3.703544 4.755751 17 O 4.507785 3.754324 3.571046 4.234668 4.976041 18 H 4.914113 4.216252 2.772550 2.144142 3.453953 19 H 4.043404 2.702537 2.137184 3.486293 4.661609 6 7 8 9 10 6 C 0.000000 7 H 4.916460 0.000000 8 H 2.184184 5.559809 0.000000 9 H 3.442702 3.722438 2.492127 0.000000 10 C 4.219034 1.080502 4.574268 2.642099 0.000000 11 C 3.672856 2.704455 5.298862 4.653669 2.942755 12 H 2.130519 4.917968 4.305996 5.013260 4.656478 13 H 1.088624 5.998825 2.458582 4.305926 5.304945 14 H 4.042734 3.726056 5.931132 5.609575 4.023012 15 O 5.326333 3.104296 6.241404 5.005933 3.346287 16 S 5.219691 3.027506 5.628603 4.112164 2.912432 17 O 5.090385 4.019765 5.065814 3.759484 3.553073 18 H 4.599865 2.098330 5.996557 4.919322 2.704737 19 H 4.876606 1.801867 4.764733 2.442042 1.079729 11 12 13 14 15 11 C 0.000000 12 H 2.638689 0.000000 13 H 4.571588 2.494677 0.000000 14 H 1.080705 2.440189 4.764327 0.000000 15 O 3.109014 4.978805 6.247875 3.689157 0.000000 16 S 3.807303 5.438636 6.173077 4.607969 1.409199 17 O 4.695999 5.756988 5.935576 5.487666 2.628790 18 H 1.082004 3.720665 5.560232 1.800697 2.728371 19 H 4.022134 5.610119 5.934362 5.102518 3.989746 16 17 18 19 16 S 0.000000 17 O 1.407599 0.000000 18 H 3.503043 4.630773 0.000000 19 H 3.230340 3.647426 3.726925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001101 0.6824551 0.5910038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8028490527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 0.000045 0.000083 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) = -0.127939549867E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019966 0.000010193 -0.000024932 2 6 -0.000030699 0.000023833 -0.000096737 3 6 0.000059310 0.000051992 -0.000029202 4 6 0.000142473 0.000056499 0.000000424 5 6 0.000220699 0.000014551 0.000145094 6 6 0.000162564 -0.000033455 0.000131241 7 1 0.000015766 0.000007299 0.000002838 8 1 -0.000005750 0.000006137 -0.000005322 9 1 -0.000006788 0.000021774 -0.000022726 10 6 0.000083425 0.000105569 0.000007656 11 6 0.000123912 0.000053894 -0.000084051 12 1 0.000020219 -0.000018142 0.000028823 13 1 0.000010011 -0.000009232 0.000025563 14 1 0.000013298 0.000000259 -0.000001753 15 8 -0.000394422 -0.000153382 0.000112350 16 16 -0.000361348 -0.000184215 -0.000051791 17 8 -0.000093512 0.000028117 -0.000112330 18 1 0.000018084 0.000006105 -0.000024261 19 1 0.000002791 0.000012204 -0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394422 RMS 0.000101479 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032493362 at pt 287 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 8.24034 # 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 2.536783 -1.207893 -0.284893 2 6 0 1.453767 -1.372582 0.498888 3 6 0 0.650755 -0.232153 0.972002 4 6 0 1.032107 1.116656 0.475262 5 6 0 2.254215 1.212032 -0.340846 6 6 0 2.958584 0.123283 -0.704785 7 1 0 -0.980492 0.364551 2.225743 8 1 0 3.130452 -2.052935 -0.631660 9 1 0 1.126685 -2.362493 0.817565 10 6 0 -0.380375 -0.433346 1.812579 11 6 0 0.299581 2.215308 0.724050 12 1 0 2.554492 2.214384 -0.647497 13 1 0 3.854956 0.193878 -1.318499 14 1 0 0.561962 3.199187 0.362093 15 8 0 -2.315483 1.018296 -0.506239 16 16 0 -2.247658 -0.387262 -0.433808 17 8 0 -1.863194 -1.459073 -1.261124 18 1 0 -0.627217 2.208536 1.282454 19 1 0 -0.656111 -1.407470 2.187812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467581 1.472835 0.000000 4 C 2.871483 2.524809 1.487100 0.000000 5 C 2.437008 2.833036 2.525930 1.472643 0.000000 6 C 1.458168 2.439449 2.874721 2.467917 1.346834 7 H 4.598597 3.453299 2.142169 2.771354 4.215321 8 H 1.089398 2.133610 3.469276 3.959121 3.392988 9 H 2.129998 1.090166 2.188312 3.497227 3.923068 10 C 3.675476 2.443773 1.345466 2.487173 3.779626 11 C 4.212047 3.775685 2.484928 1.343698 2.441549 12 H 3.441478 3.923278 3.497503 2.187064 1.090372 13 H 2.184235 3.394466 3.961667 3.469521 2.134201 14 H 4.872460 4.659946 3.486254 2.137938 2.703078 15 O 5.343163 4.575349 3.542229 3.489896 4.576792 16 S 4.856592 3.942249 3.225083 3.720892 4.778414 17 O 4.513969 3.755976 3.579402 4.246431 4.993472 18 H 4.913192 4.215314 2.772464 2.144089 3.454096 19 H 4.043349 2.702826 2.137163 3.486276 4.661105 6 7 8 9 10 6 C 0.000000 7 H 4.915539 0.000000 8 H 2.184219 5.559573 0.000000 9 H 3.442743 3.722893 2.492220 0.000000 10 C 4.218484 1.080502 4.574197 2.642516 0.000000 11 C 3.672660 2.705360 5.298082 4.652860 2.943231 12 H 2.130558 4.916655 4.306041 5.013266 4.655737 13 H 1.088629 5.997695 2.458622 4.305957 5.304253 14 H 4.042674 3.726596 5.930386 5.608801 4.023333 15 O 5.353153 3.110194 6.253511 5.003070 3.350944 16 S 5.238229 3.040418 5.633620 4.105322 2.921494 17 O 5.105184 4.032741 5.068076 3.751865 3.563498 18 H 4.599497 2.101161 5.995335 4.917987 2.705828 19 H 4.876099 1.801866 4.764883 2.442951 1.079698 11 12 13 14 15 11 C 0.000000 12 H 2.639273 0.000000 13 H 4.571529 2.494774 0.000000 14 H 1.080682 2.441165 4.764461 0.000000 15 O 3.128100 5.016695 6.278037 3.713486 0.000000 16 S 3.821314 5.465791 6.193731 4.624937 1.409057 17 O 4.703147 5.778128 5.952544 5.496872 2.629025 18 H 1.082043 3.721292 5.560008 1.800723 2.732460 19 H 4.022496 5.609347 5.933655 5.102768 3.986950 16 17 18 19 16 S 0.000000 17 O 1.407495 0.000000 18 H 3.508498 4.631283 0.000000 19 H 3.232142 3.654432 3.727735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020187 0.6786012 0.5874784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5615247330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000503 0.000220 -0.000028 Rot= 1.000000 0.000022 0.000052 0.000077 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) = -0.128442815407E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023422 0.000014144 -0.000019231 2 6 -0.000024570 0.000021266 -0.000096679 3 6 0.000052942 0.000044838 -0.000033083 4 6 0.000127154 0.000054813 -0.000008207 5 6 0.000203064 0.000014787 0.000142943 6 6 0.000157806 -0.000033238 0.000132850 7 1 0.000014802 0.000005904 0.000001975 8 1 -0.000004376 0.000006450 -0.000004658 9 1 -0.000005062 0.000022740 -0.000022919 10 6 0.000076570 0.000093310 0.000001277 11 6 0.000101544 0.000038263 -0.000100393 12 1 0.000017196 -0.000019183 0.000028942 13 1 0.000007820 -0.000009353 0.000027107 14 1 0.000010596 -0.000000459 -0.000003472 15 8 -0.000352069 -0.000140389 0.000120744 16 16 -0.000336202 -0.000164839 -0.000036223 17 8 -0.000092329 0.000035937 -0.000101939 18 1 0.000019054 0.000004073 -0.000027733 19 1 0.000002638 0.000010936 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352069 RMS 0.000094013 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037927324 at pt 382 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.50608 # 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 2.538612 -1.208530 -0.285962 2 6 0 1.451785 -1.371519 0.492867 3 6 0 0.653870 -0.229062 0.969791 4 6 0 1.039599 1.119223 0.474925 5 6 0 2.267997 1.213018 -0.331963 6 6 0 2.969572 0.122679 -0.696527 7 1 0 -0.972097 0.371851 2.228090 8 1 0 3.128799 -2.054905 -0.635378 9 1 0 1.117919 -2.361294 0.804833 10 6 0 -0.375693 -0.427698 1.812748 11 6 0 0.305461 2.218263 0.716888 12 1 0 2.574971 2.215421 -0.631667 13 1 0 3.870354 0.191918 -1.303912 14 1 0 0.571379 3.201881 0.356876 15 8 0 -2.332166 1.013657 -0.500021 16 16 0 -2.255810 -0.391664 -0.434248 17 8 0 -1.867477 -1.458074 -1.266552 18 1 0 -0.626189 2.212065 1.267261 19 1 0 -0.654207 -1.401281 2.187247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.467494 1.472865 0.000000 4 C 2.871310 2.524681 1.487128 0.000000 5 C 2.437056 2.833086 2.525780 1.472695 0.000000 6 C 1.458221 2.439459 2.874510 2.467832 1.346830 7 H 4.598166 3.453337 2.142004 2.771114 4.214219 8 H 1.089387 2.133619 3.469228 3.958866 3.392987 9 H 2.130039 1.090158 2.188371 3.496994 3.923097 10 C 3.675249 2.443883 1.345375 2.487124 3.778999 11 C 4.211363 3.775020 2.484904 1.343649 2.441752 12 H 3.441551 3.923297 3.497255 2.187136 1.090351 13 H 2.184265 3.394440 3.961404 3.469486 2.134215 14 H 4.871855 4.659355 3.486235 2.137903 2.703440 15 O 5.358023 4.581831 3.552620 3.511476 4.607547 16 S 4.865772 3.945367 3.234811 3.737526 4.801073 17 O 4.520780 3.757732 3.587324 4.257499 5.011021 18 H 4.912122 4.214231 2.772389 2.144050 3.454263 19 H 4.043267 2.703149 2.137139 3.486254 4.660500 6 7 8 9 10 6 C 0.000000 7 H 4.914490 0.000000 8 H 2.184254 5.559311 0.000000 9 H 3.442793 3.723426 2.492332 0.000000 10 C 4.217840 1.080501 4.574122 2.643022 0.000000 11 C 3.672424 2.706496 5.297152 4.651899 2.943805 12 H 2.130606 4.915145 4.306091 5.013267 4.654853 13 H 1.088632 5.996394 2.458670 4.305996 5.303434 14 H 4.042582 3.727309 5.929482 5.607877 4.023723 15 O 5.379673 3.115172 6.265503 4.999603 3.354727 16 S 5.257182 3.052690 5.639223 4.098391 2.930039 17 O 5.120620 4.045102 5.071229 3.744200 3.573400 18 H 4.599075 2.104574 5.993914 4.916438 2.707148 19 H 4.875487 1.801865 4.765036 2.443998 1.079669 11 12 13 14 15 11 C 0.000000 12 H 2.639940 0.000000 13 H 4.571451 2.494893 0.000000 14 H 1.080660 2.442274 4.764591 0.000000 15 O 3.144681 5.053865 6.308149 3.735394 0.000000 16 S 3.833660 5.492933 6.215044 4.640307 1.408930 17 O 4.708625 5.799395 5.970475 5.504427 2.629251 18 H 1.082091 3.722011 5.559751 1.800752 2.733098 19 H 4.022936 5.608422 5.932801 5.103079 3.983577 16 17 18 19 16 S 0.000000 17 O 1.407396 0.000000 18 H 3.511439 4.629355 0.000000 19 H 3.233682 3.661145 3.728730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045354 0.6748344 0.5840281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3358526737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000490 0.000202 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128913052303E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026554 0.000017646 -0.000013688 2 6 -0.000018099 0.000018752 -0.000096922 3 6 0.000047334 0.000038411 -0.000036530 4 6 0.000112704 0.000054848 -0.000016170 5 6 0.000186249 0.000015366 0.000141650 6 6 0.000153596 -0.000033009 0.000134545 7 1 0.000013900 0.000004705 0.000001211 8 1 -0.000003068 0.000006609 -0.000004052 9 1 -0.000003358 0.000023555 -0.000023108 10 6 0.000070718 0.000082078 -0.000004221 11 6 0.000081866 0.000022286 -0.000115924 12 1 0.000014281 -0.000020058 0.000029119 13 1 0.000005470 -0.000009476 0.000028746 14 1 0.000008173 -0.000001133 -0.000005100 15 8 -0.000313814 -0.000127901 0.000128516 16 16 -0.000314059 -0.000147449 -0.000022454 17 8 -0.000091694 0.000043102 -0.000092728 18 1 0.000020703 0.000001966 -0.000031277 19 1 0.000002545 0.000009704 -0.000001615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314059 RMS 0.000087755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044290333 at pt 50 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.77182 # 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 2.540865 -1.209037 -0.286796 2 6 0 1.449944 -1.370534 0.486588 3 6 0 0.656829 -0.226245 0.967201 4 6 0 1.046647 1.121529 0.474079 5 6 0 2.281747 1.213985 -0.322763 6 6 0 2.980936 0.122219 -0.687628 7 1 0 -0.963857 0.378620 2.230136 8 1 0 3.127847 -2.056577 -0.638741 9 1 0 1.109310 -2.360173 0.791550 10 6 0 -0.371115 -0.422480 1.812552 11 6 0 0.310239 2.220676 0.708252 12 1 0 2.595341 2.216452 -0.615225 13 1 0 3.886422 0.190241 -1.288121 14 1 0 0.579451 3.204031 0.350039 15 8 0 -2.347952 1.009263 -0.493017 16 16 0 -2.263918 -0.395826 -0.434361 17 8 0 -1.871981 -1.456687 -1.271892 18 1 0 -0.626640 2.214786 1.249798 19 1 0 -0.652225 -1.395552 2.186361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467383 1.472895 0.000000 4 C 2.871090 2.524516 1.487152 0.000000 5 C 2.437104 2.833141 2.525595 1.472745 0.000000 6 C 1.458277 2.439473 2.874258 2.467723 1.346828 7 H 4.597682 3.453395 2.141842 2.770880 4.212965 8 H 1.089375 2.133630 3.469164 3.958550 3.392979 9 H 2.130092 1.090146 2.188434 3.496708 3.923125 10 C 3.674991 2.444022 1.345286 2.487072 3.778263 11 C 4.210552 3.774236 2.484874 1.343599 2.441979 12 H 3.441629 3.923315 3.496952 2.187212 1.090328 13 H 2.184298 3.394412 3.961087 3.469433 2.134233 14 H 4.871127 4.658653 3.486211 2.137867 2.703841 15 O 5.372515 4.587709 3.561942 3.531456 4.637349 16 S 4.875349 3.948541 3.244056 3.753328 4.823589 17 O 4.528239 3.759636 3.594775 4.267786 5.028597 18 H 4.910883 4.212981 2.772324 2.144024 3.454456 19 H 4.043156 2.703510 2.137112 3.486225 4.659782 6 7 8 9 10 6 C 0.000000 7 H 4.913296 0.000000 8 H 2.184290 5.559018 0.000000 9 H 3.442851 3.724049 2.492468 0.000000 10 C 4.217090 1.080500 4.574041 2.643626 0.000000 11 C 3.672142 2.707881 5.296056 4.650767 2.944486 12 H 2.130667 4.913410 4.306147 5.013263 4.653809 13 H 1.088634 5.994900 2.458724 4.306042 5.302473 14 H 4.042456 3.728205 5.928407 5.606786 4.024190 15 O 5.405716 3.119133 6.277339 4.995585 3.357592 16 S 5.276458 3.064224 5.645441 4.091477 2.938033 17 O 5.136644 4.056753 5.075335 3.736599 3.582734 18 H 4.598593 2.108621 5.992270 4.914648 2.708719 19 H 4.874761 1.801865 4.765197 2.445199 1.079640 11 12 13 14 15 11 C 0.000000 12 H 2.640702 0.000000 13 H 4.571352 2.495037 0.000000 14 H 1.080638 2.443535 4.764720 0.000000 15 O 3.158568 5.090029 6.338013 3.754656 0.000000 16 S 3.844207 5.519883 6.236912 4.653923 1.408820 17 O 4.712330 5.820664 5.989311 5.510215 2.629468 18 H 1.082150 3.722832 5.559455 1.800785 2.730130 19 H 4.023461 5.607329 5.931785 5.103456 3.979660 16 17 18 19 16 S 0.000000 17 O 1.407303 0.000000 18 H 3.511746 4.624879 0.000000 19 H 3.234995 3.667568 3.729925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076623 0.6711721 0.5806737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1271325740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000476 0.000180 -0.000091 Rot= 1.000000 0.000031 0.000065 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129356354583E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029418 0.000020634 -0.000008230 2 6 -0.000011389 0.000016336 -0.000097405 3 6 0.000042433 0.000032714 -0.000039662 4 6 0.000099013 0.000056449 -0.000023503 5 6 0.000170279 0.000016186 0.000141025 6 6 0.000149929 -0.000032577 0.000136344 7 1 0.000013025 0.000003706 0.000000524 8 1 -0.000001829 0.000006616 -0.000003481 9 1 -0.000001714 0.000024138 -0.000023255 10 6 0.000065618 0.000071806 -0.000009104 11 6 0.000064891 0.000006015 -0.000130641 12 1 0.000011519 -0.000020694 0.000029293 13 1 0.000003022 -0.000009557 0.000030423 14 1 0.000006036 -0.000001788 -0.000006652 15 8 -0.000279360 -0.000116110 0.000135833 16 16 -0.000294773 -0.000131865 -0.000010219 17 8 -0.000091544 0.000049679 -0.000084649 18 1 0.000022928 -0.000000201 -0.000034791 19 1 0.000002499 0.000008513 -0.000001849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294773 RMS 0.000082659 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051111715 at pt 101 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.03754 # 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 2.543557 -1.209408 -0.287371 2 6 0 1.448289 -1.369641 0.480098 3 6 0 0.659621 -0.223731 0.964247 4 6 0 1.053198 1.123552 0.472714 5 6 0 2.295357 1.214934 -0.313296 6 6 0 2.992604 0.121914 -0.678123 7 1 0 -0.955837 0.384802 2.231839 8 1 0 3.127650 -2.057931 -0.641706 9 1 0 1.100965 -2.359147 0.777806 10 6 0 -0.366661 -0.417743 1.811988 11 6 0 0.313882 2.222510 0.698160 12 1 0 2.615431 2.217484 -0.598260 13 1 0 3.903054 0.188873 -1.271184 14 1 0 0.586114 3.205606 0.341588 15 8 0 -2.362728 1.005156 -0.485253 16 16 0 -2.271945 -0.399714 -0.434151 17 8 0 -1.876697 -1.454910 -1.277118 18 1 0 -0.628554 2.216634 1.230116 19 1 0 -0.650154 -1.390333 2.185168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467249 1.472924 0.000000 4 C 2.870819 2.524314 1.487172 0.000000 5 C 2.437151 2.833200 2.525372 1.472794 0.000000 6 C 1.458337 2.439492 2.873962 2.467590 1.346827 7 H 4.597138 3.453474 2.141683 2.770649 4.211543 8 H 1.089363 2.133645 3.469084 3.958171 3.392965 9 H 2.130158 1.090131 2.188503 3.496363 3.923152 10 C 3.674699 2.444194 1.345199 2.487015 3.777407 11 C 4.209605 3.773324 2.484841 1.343548 2.442232 12 H 3.441715 3.923333 3.496592 2.187292 1.090302 13 H 2.184332 3.394381 3.960713 3.469364 2.134254 14 H 4.870269 4.657834 3.486182 2.137828 2.704286 15 O 5.386565 4.592974 3.570127 3.549685 4.665976 16 S 4.885305 3.951803 3.252779 3.768198 4.845817 17 O 4.536355 3.761730 3.601726 4.277226 5.046093 18 H 4.909462 4.211552 2.772267 2.144009 3.454675 19 H 4.043015 2.703914 2.137082 3.486190 4.658945 6 7 8 9 10 6 C 0.000000 7 H 4.911942 0.000000 8 H 2.184328 5.558693 0.000000 9 H 3.442918 3.724768 2.492628 0.000000 10 C 4.216224 1.080500 4.573953 2.644336 0.000000 11 C 3.671813 2.709525 5.294781 4.649454 2.945282 12 H 2.130739 4.911430 4.306208 5.013254 4.652590 13 H 1.088634 5.993194 2.458784 4.306096 5.301358 14 H 4.042296 3.729290 5.927149 5.605518 4.024738 15 O 5.431104 3.121982 6.288977 4.991094 3.359500 16 S 5.295950 3.074915 5.652291 4.084696 2.945432 17 O 5.153180 4.067591 5.080441 3.729186 3.591448 18 H 4.598045 2.113332 5.990384 4.912595 2.710554 19 H 4.873911 1.801866 4.765365 2.446566 1.079612 11 12 13 14 15 11 C 0.000000 12 H 2.641564 0.000000 13 H 4.571231 2.495208 0.000000 14 H 1.080617 2.444960 4.764851 0.000000 15 O 3.169646 5.124898 6.367419 3.771116 0.000000 16 S 3.852880 5.546450 6.259206 4.665684 1.408727 17 O 4.714210 5.841793 6.008958 5.514169 2.629676 18 H 1.082219 3.723762 5.559118 1.800824 2.723514 19 H 4.024076 5.606056 5.930595 5.103901 3.975226 16 17 18 19 16 S 0.000000 17 O 1.407215 0.000000 18 H 3.509386 4.617826 0.000000 19 H 3.236103 3.673690 3.731327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5113883 0.6676310 0.5774346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9364022018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000058 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) = -0.129778365888E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032068 0.000023049 -0.000002797 2 6 -0.000004511 0.000014048 -0.000097994 3 6 0.000038168 0.000027742 -0.000042592 4 6 0.000086051 0.000059285 -0.000030227 5 6 0.000155240 0.000017121 0.000140813 6 6 0.000146737 -0.000031750 0.000138192 7 1 0.000012148 0.000002909 -0.000000095 8 1 -0.000000670 0.000006477 -0.000002924 9 1 -0.000000171 0.000024413 -0.000023320 10 6 0.000061040 0.000062410 -0.000013611 11 6 0.000050548 -0.000010321 -0.000144476 12 1 0.000008970 -0.000021023 0.000029398 13 1 0.000000568 -0.000009555 0.000032064 14 1 0.000004189 -0.000002439 -0.000008119 15 8 -0.000248408 -0.000105149 0.000142790 16 16 -0.000278164 -0.000117866 0.000000754 17 8 -0.000091809 0.000055661 -0.000077674 18 1 0.000025530 -0.000002386 -0.000038138 19 1 0.000002476 0.000007374 -0.000002044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278164 RMS 0.000078646 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058148407 at pt 101 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.30326 # 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 2.546693 -1.209636 -0.287665 2 6 0 1.446861 -1.368847 0.473456 3 6 0 0.662239 -0.221541 0.960948 4 6 0 1.059215 1.125281 0.470837 5 6 0 2.308723 1.215865 -0.303623 6 6 0 3.004491 0.121774 -0.668064 7 1 0 -0.948111 0.390354 2.233145 8 1 0 3.128247 -2.058954 -0.644226 9 1 0 1.092992 -2.358225 0.763716 10 6 0 -0.362363 -0.413517 1.811046 11 6 0 0.316402 2.223743 0.686679 12 1 0 2.635068 2.218520 -0.580891 13 1 0 3.920116 0.187830 -1.253202 14 1 0 0.591361 3.206593 0.331584 15 8 0 -2.376408 1.001367 -0.476775 16 16 0 -2.279857 -0.403307 -0.433626 17 8 0 -1.881615 -1.452751 -1.282208 18 1 0 -0.631855 2.217574 1.208351 19 1 0 -0.648004 -1.385661 2.183674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467090 1.472953 0.000000 4 C 2.870497 2.524074 1.487188 0.000000 5 C 2.437199 2.833265 2.525111 1.472842 0.000000 6 C 1.458402 2.439514 2.873620 2.467432 1.346828 7 H 4.596532 3.453575 2.141525 2.770416 4.209944 8 H 1.089349 2.133663 3.468986 3.957728 3.392944 9 H 2.130235 1.090111 2.188577 3.495959 3.923179 10 C 3.674370 2.444400 1.345113 2.486955 3.776428 11 C 4.208519 3.772281 2.484801 1.343495 2.442511 12 H 3.441809 3.923351 3.496172 2.187376 1.090273 13 H 2.184369 3.394346 3.960279 3.469276 2.134278 14 H 4.869278 4.656893 3.486147 2.137788 2.704777 15 O 5.400113 4.597634 3.577139 3.566066 4.693234 16 S 4.895616 3.955186 3.260951 3.782068 4.867616 17 O 4.545122 3.764060 3.608160 4.285778 5.063405 18 H 4.907851 4.209934 2.772214 2.144003 3.454922 19 H 4.042844 2.704365 2.137048 3.486150 4.657984 6 7 8 9 10 6 C 0.000000 7 H 4.910419 0.000000 8 H 2.184367 5.558333 0.000000 9 H 3.442995 3.725589 2.492814 0.000000 10 C 4.215237 1.080499 4.573858 2.645155 0.000000 11 C 3.671434 2.711432 5.293323 4.647952 2.946195 12 H 2.130825 4.909191 4.306277 5.013238 4.651190 13 H 1.088632 5.991266 2.458852 4.306156 5.300081 14 H 4.042104 3.730564 5.925705 5.604067 4.025369 15 O 5.455671 3.123625 6.300383 4.986222 3.360417 16 S 5.315544 3.084658 5.659780 4.078167 2.952193 17 O 5.170139 4.077520 5.086572 3.722093 3.599494 18 H 4.597426 2.118715 5.988247 4.910268 2.712657 19 H 4.872935 1.801872 4.765544 2.448107 1.079586 11 12 13 14 15 11 C 0.000000 12 H 2.642531 0.000000 13 H 4.571086 2.495406 0.000000 14 H 1.080596 2.446556 4.764985 0.000000 15 O 3.177901 5.158216 6.396163 3.784722 0.000000 16 S 3.859668 5.572446 6.281784 4.675555 1.408649 17 O 4.714277 5.862636 6.029298 5.516287 2.629874 18 H 1.082299 3.724805 5.558736 1.800871 2.713351 19 H 4.024782 5.604596 5.929225 5.104415 3.970299 16 17 18 19 16 S 0.000000 17 O 1.407132 0.000000 18 H 3.504429 4.608261 0.000000 19 H 3.237009 3.679489 3.732937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5156889 0.6642246 0.5743264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7642479038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000439 0.000133 -0.000153 Rot= 1.000000 0.000041 0.000078 0.000050 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) = -0.130184107946E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-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 0.000034592 0.000024868 0.000002629 2 6 0.000002426 0.000011920 -0.000098528 3 6 0.000034497 0.000023450 -0.000045408 4 6 0.000073843 0.000062864 -0.000036380 5 6 0.000141237 0.000018029 0.000140717 6 6 0.000143927 -0.000030395 0.000140021 7 1 0.000011241 0.000002309 -0.000000660 8 1 0.000000405 0.000006214 -0.000002353 9 1 0.000001236 0.000024332 -0.000023265 10 6 0.000056755 0.000053799 -0.000017951 11 6 0.000038693 -0.000026318 -0.000157261 12 1 0.000006694 -0.000021006 0.000029379 13 1 -0.000001786 -0.000009432 0.000033585 14 1 0.000002620 -0.000003100 -0.000009492 15 8 -0.000220665 -0.000095233 0.000149406 16 16 -0.000263995 -0.000105195 0.000010622 17 8 -0.000092451 0.000061115 -0.000071679 18 1 0.000028275 -0.000004518 -0.000041148 19 1 0.000002456 0.000006297 -0.000002234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263995 RMS 0.000075604 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 = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064876218 at pt 101 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.56898 # 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 2.550269 -1.209723 -0.287659 2 6 0 1.445700 -1.368157 0.466728 3 6 0 0.664678 -0.219682 0.957327 4 6 0 1.064685 1.126712 0.468467 5 6 0 2.321748 1.216781 -0.293819 6 6 0 3.016511 0.121802 -0.657518 7 1 0 -0.940757 0.395260 2.233991 8 1 0 3.129661 -2.059643 -0.646257 9 1 0 1.085491 -2.357415 0.749410 10 6 0 -0.358254 -0.409821 1.809710 11 6 0 0.317861 2.224376 0.673927 12 1 0 2.654094 2.219564 -0.563254 13 1 0 3.937470 0.187123 -1.234300 14 1 0 0.595243 3.206996 0.320145 15 8 0 -2.388949 0.997913 -0.467645 16 16 0 -2.287629 -0.406594 -0.432803 17 8 0 -1.886720 -1.450228 -1.287147 18 1 0 -0.636404 2.217605 1.184714 19 1 0 -0.645799 -1.381553 2.181874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466906 1.472982 0.000000 4 C 2.870125 2.523797 1.487201 0.000000 5 C 2.437248 2.833336 2.524811 1.472888 0.000000 6 C 1.458471 2.439540 2.873231 2.467248 1.346830 7 H 4.595863 3.453699 2.141366 2.770179 4.208165 8 H 1.089335 2.133685 3.468872 3.957221 3.392918 9 H 2.130325 1.090087 2.188656 3.495498 3.923204 10 C 3.674004 2.444639 1.345028 2.486890 3.775325 11 C 4.207295 3.771107 2.484757 1.343438 2.442815 12 H 3.441910 3.923369 3.495692 2.187464 1.090241 13 H 2.184407 3.394306 3.959784 3.469170 2.134305 14 H 4.868157 4.655834 3.486108 2.137745 2.705314 15 O 5.413126 4.601725 3.582977 3.580570 4.718981 16 S 4.906256 3.958725 3.268565 3.794908 4.888867 17 O 4.554525 3.766674 3.614075 4.293436 5.080437 18 H 4.906052 4.208129 2.772163 2.144005 3.455195 19 H 4.042644 2.704861 2.137010 3.486103 4.656901 6 7 8 9 10 6 C 0.000000 7 H 4.908725 0.000000 8 H 2.184407 5.557938 0.000000 9 H 3.443081 3.726510 2.493027 0.000000 10 C 4.214129 1.080499 4.573755 2.646084 0.000000 11 C 3.671005 2.713593 5.291684 4.646263 2.947224 12 H 2.130924 4.906691 4.306353 5.013216 4.649609 13 H 1.088627 5.989112 2.458925 4.306224 5.298640 14 H 4.041879 3.732019 5.924077 5.602435 4.026081 15 O 5.479290 3.123986 6.311545 4.981082 3.360325 16 S 5.335130 3.093352 5.667907 4.072010 2.958271 17 O 5.187426 4.086451 5.093741 3.715452 3.606824 18 H 4.596738 2.124748 5.985862 4.907669 2.715023 19 H 4.871832 1.801882 4.765734 2.449821 1.079561 11 12 13 14 15 11 C 0.000000 12 H 2.643601 0.000000 13 H 4.570919 2.495631 0.000000 14 H 1.080576 2.448322 4.765125 0.000000 15 O 3.183428 5.189784 6.424074 3.795532 0.000000 16 S 3.864639 5.597710 6.304504 4.683580 1.408588 17 O 4.712611 5.883060 6.050199 5.516635 2.630059 18 H 1.082391 3.725959 5.558310 1.800925 2.699880 19 H 4.025577 5.602952 5.927677 5.104998 3.964893 16 17 18 19 16 S 0.000000 17 O 1.407055 0.000000 18 H 3.497046 4.596345 0.000000 19 H 3.237697 3.684929 3.734749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205283 0.6609607 0.5713587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6106682344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000419 0.000109 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 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) = -0.130577807356E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-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 0.000037058 0.000026097 0.000008062 2 6 0.000009338 0.000009993 -0.000098823 3 6 0.000031393 0.000019754 -0.000048177 4 6 0.000062521 0.000066583 -0.000041999 5 6 0.000128365 0.000018772 0.000140428 6 6 0.000141397 -0.000028427 0.000141760 7 1 0.000010285 0.000001873 -0.000001191 8 1 0.000001387 0.000005857 -0.000001756 9 1 0.000002483 0.000023882 -0.000023068 10 6 0.000052557 0.000045886 -0.000022300 11 6 0.000029111 -0.000041444 -0.000168763 12 1 0.000004717 -0.000020636 0.000029174 13 1 -0.000003953 -0.000009168 0.000034898 14 1 0.000001322 -0.000003756 -0.000010749 15 8 -0.000195883 -0.000086496 0.000155603 16 16 -0.000252017 -0.000093605 0.000019543 17 8 -0.000093405 0.000066043 -0.000066560 18 1 0.000030896 -0.000006512 -0.000043643 19 1 0.000002429 0.000005305 -0.000002438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252017 RMS 0.000073379 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070815724 at pt 101 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.83472 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 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 2.557812 -1.159965 -0.210968 2 6 0 1.469020 -1.391466 0.562280 3 6 0 0.531130 -0.325863 0.897412 4 6 0 0.802234 1.003832 0.370144 5 6 0 1.974132 1.182902 -0.477698 6 6 0 2.819634 0.158620 -0.746002 7 1 0 -1.202023 0.135835 2.108525 8 1 0 3.261796 -1.955660 -0.455369 9 1 0 1.257101 -2.383458 0.959898 10 6 0 -0.648399 -0.612194 1.552302 11 6 0 -0.105261 2.021993 0.533380 12 1 0 2.147884 2.181185 -0.880209 13 1 0 3.702828 0.291113 -1.366980 14 1 0 -0.040713 2.945000 -0.030744 15 8 0 -1.709692 1.146728 -0.421099 16 16 0 -2.019178 -0.269659 -0.262670 17 8 0 -1.773418 -1.369986 -1.138263 18 1 0 -0.842753 2.050952 1.329139 19 1 0 -0.876351 -1.619585 1.877813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355350 0.000000 3 C 2.455946 1.458582 0.000000 4 C 2.846359 2.493786 1.455884 0.000000 5 C 2.429167 2.822067 2.499911 1.457479 0.000000 6 C 1.446885 2.436910 2.858809 2.455620 1.354997 7 H 4.603857 3.443543 2.164204 2.791493 4.227630 8 H 1.090164 2.137281 3.455835 3.935671 3.392513 9 H 2.135348 1.089521 2.182805 3.468205 3.911488 10 C 3.699860 2.463914 1.379186 2.472524 3.771066 11 C 4.215551 3.759109 2.459663 1.373625 2.459721 12 H 3.432085 3.912221 3.472625 2.181815 1.090310 13 H 2.180149 3.397501 3.945604 3.455287 2.138808 14 H 4.861640 4.629893 3.447756 2.153928 2.713735 15 O 4.855572 4.184934 2.988023 2.637472 3.684436 16 S 4.663063 3.755865 2.802325 3.159525 4.254726 17 O 4.434358 3.661380 3.247323 3.813697 4.582325 18 H 4.923998 4.216943 2.779063 2.173043 3.457313 19 H 4.045706 2.698783 2.148466 3.460207 4.639787 6 7 8 9 10 6 C 0.000000 7 H 4.931792 0.000000 8 H 2.179485 5.556400 0.000000 9 H 3.437116 3.703170 2.490942 0.000000 10 C 4.231266 1.084173 4.596223 2.668192 0.000000 11 C 3.696484 2.691015 5.304378 4.630977 2.876133 12 H 2.135423 4.933342 4.305204 5.001545 4.641043 13 H 1.087749 6.013385 2.464453 4.306886 5.317080 14 H 4.056735 3.717058 5.924807 5.572984 3.940678 15 O 4.647227 2.771035 5.860178 4.813650 2.848590 16 S 4.881715 2.540617 5.546929 4.086175 2.300106 17 O 4.856607 3.624310 5.114952 3.822754 3.013146 18 H 4.615215 2.098617 6.007057 4.920337 2.679538 19 H 4.868956 1.800219 4.762452 2.444931 1.082939 11 12 13 14 15 11 C 0.000000 12 H 2.664628 0.000000 13 H 4.594437 2.495430 0.000000 14 H 1.083672 2.468797 4.779408 0.000000 15 O 2.061873 4.020171 5.560768 2.484280 0.000000 16 S 3.090056 4.873643 5.854512 3.781817 1.458435 17 O 4.133118 5.296604 5.727200 4.779955 2.617678 18 H 1.085340 3.720496 5.570313 1.814351 2.152333 19 H 3.957673 5.585566 5.928602 5.017601 3.692147 16 17 18 19 16 S 0.000000 17 O 1.427508 0.000000 18 H 3.050093 4.319378 0.000000 19 H 2.776693 3.156540 3.711471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663356 0.8141910 0.6910736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4346998156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= -0.018732 -0.009116 -0.006769 Rot= 0.999990 0.002503 -0.001692 -0.003147 Ang= 0.50 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) = -0.558411318423E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-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=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151241 0.000242726 -0.000067247 2 6 -0.000208395 0.000174655 0.000193177 3 6 0.000367102 0.000153253 -0.000586169 4 6 0.000198926 -0.000806934 -0.000278166 5 6 -0.000418221 0.000047526 0.000210867 6 6 0.000029169 -0.000201526 0.000128224 7 1 0.000100787 -0.000092059 0.000043613 8 1 -0.000001573 0.000005755 0.000007899 9 1 -0.000001242 0.000008838 0.000006507 10 6 -0.001625839 0.000025823 -0.001429194 11 6 -0.002482392 -0.000865878 -0.001310571 12 1 -0.000022799 -0.000003818 0.000007647 13 1 -0.000003524 0.000014302 0.000013216 14 1 -0.000140764 -0.000112603 -0.000121236 15 8 0.002433724 0.001322873 0.001152930 16 16 0.001210212 -0.000272035 0.001965638 17 8 0.000262055 0.000303093 0.000127032 18 1 0.000193302 0.000062619 0.000014940 19 1 -0.000041769 -0.000006612 -0.000079106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002482392 RMS 0.000722605 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 = 0.000005244 at pt 31 Maximum DWI gradient std dev = 0.096407549 at pt 34 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.26579 # 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 2.558466 -1.158608 -0.211034 2 6 0 1.468259 -1.390183 0.563311 3 6 0 0.531981 -0.325268 0.893828 4 6 0 0.801480 0.999418 0.368019 5 6 0 1.971684 1.182716 -0.476386 6 6 0 2.819602 0.157977 -0.745022 7 1 0 -1.198188 0.133663 2.113800 8 1 0 3.261632 -1.955354 -0.454600 9 1 0 1.256885 -2.382305 0.960628 10 6 0 -0.660127 -0.611928 1.538867 11 6 0 -0.123293 2.012854 0.521592 12 1 0 2.145698 2.180899 -0.878817 13 1 0 3.702649 0.292753 -1.365594 14 1 0 -0.061171 2.932389 -0.049247 15 8 0 -1.694101 1.153392 -0.413201 16 16 0 -2.015091 -0.269524 -0.256270 17 8 0 -1.771690 -1.368108 -1.137542 18 1 0 -0.837690 2.052978 1.338453 19 1 0 -0.882562 -1.619938 1.867120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357125 0.000000 3 C 2.453939 1.455988 0.000000 4 C 2.842425 2.488560 1.450483 0.000000 5 C 2.428275 2.820322 2.494844 1.454646 0.000000 6 C 1.444552 2.436116 2.855270 2.453507 1.356915 7 H 4.602963 3.440358 2.166203 2.792125 4.225833 8 H 1.090216 2.138165 3.453467 3.931886 3.392922 9 H 2.136432 1.089425 2.182052 3.463327 3.909644 10 C 3.704099 2.467269 1.385413 2.470550 3.769406 11 C 4.217433 3.757052 2.456575 1.380522 2.464552 12 H 3.430542 3.910407 3.468030 2.181151 1.090230 13 H 2.179131 3.397860 3.942091 3.452763 2.139852 14 H 4.860548 4.625906 3.442898 2.157464 2.715935 15 O 4.844640 4.174191 2.974929 2.619530 3.666447 16 S 4.659393 3.749842 2.795247 3.151670 4.248744 17 O 4.433120 3.659324 3.243591 3.806981 4.577847 18 H 4.924334 4.215875 2.780241 2.176834 3.455948 19 H 4.046260 2.697974 2.150441 3.456057 4.636120 6 7 8 9 10 6 C 0.000000 7 H 4.931135 0.000000 8 H 2.178509 5.554338 0.000000 9 H 3.435747 3.699633 2.490817 0.000000 10 C 4.232897 1.084419 4.599880 2.672738 0.000000 11 C 3.702095 2.687357 5.306349 4.627642 2.865750 12 H 2.136413 4.932394 4.305097 4.999638 4.638722 13 H 1.087680 6.012462 2.465439 4.306856 5.318661 14 H 4.059595 3.715434 5.924133 5.568042 3.929763 15 O 4.634055 2.769750 5.850240 4.805922 2.827725 16 S 4.878103 2.539118 5.543029 4.080505 2.275013 17 O 4.854170 3.627044 5.113277 3.821411 2.995087 18 H 4.616024 2.101165 6.007179 4.919525 2.678324 19 H 4.867266 1.798773 4.762062 2.445438 1.083195 11 12 13 14 15 11 C 0.000000 12 H 2.671648 0.000000 13 H 4.599788 2.495224 0.000000 14 H 1.084094 2.474509 4.781923 0.000000 15 O 2.019889 4.002078 5.547312 2.442080 0.000000 16 S 3.064835 4.868707 5.851437 3.756715 1.467089 17 O 4.111064 5.292289 5.725282 4.754423 2.624625 18 H 1.085926 3.719308 5.570004 1.817156 2.147320 19 H 3.947672 5.581836 5.927309 5.007077 3.681008 16 17 18 19 16 S 0.000000 17 O 1.429257 0.000000 18 H 3.053428 4.325129 0.000000 19 H 2.759533 3.143559 3.711039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745862 0.8172954 0.6929577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7671402923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= -0.000215 -0.000116 -0.000107 Rot= 1.000000 0.000020 0.000001 -0.000033 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) = -0.621526583524E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.67D-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 0.000294521 0.000488346 -0.000114329 2 6 -0.000362694 0.000412458 0.000399614 3 6 0.000614120 0.000243830 -0.001209914 4 6 0.000149430 -0.001587286 -0.000679460 5 6 -0.000834539 0.000044076 0.000477765 6 6 0.000046619 -0.000363263 0.000294104 7 1 0.000172967 -0.000135884 0.000110756 8 1 -0.000007204 0.000008533 0.000014624 9 1 -0.000006011 0.000024034 0.000013637 10 6 -0.003673925 0.000094923 -0.003649832 11 6 -0.005702862 -0.002442735 -0.003284489 12 1 -0.000051339 -0.000007555 0.000028339 13 1 -0.000005819 0.000036381 0.000029527 14 1 -0.000438540 -0.000273792 -0.000377659 15 8 0.006022637 0.003032585 0.002986223 16 16 0.002947484 -0.000339750 0.004786695 17 8 0.000648879 0.000670670 0.000282130 18 1 0.000308602 0.000102372 0.000107758 19 1 -0.000122326 -0.000007944 -0.000215491 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022637 RMS 0.001730352 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 = 0.000004456 at pt 68 Maximum DWI gradient std dev = 0.038854681 at pt 20 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 0.53152 # 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 2.559265 -1.157149 -0.211279 2 6 0 1.467410 -1.388807 0.564472 3 6 0 0.533429 -0.324555 0.890109 4 6 0 0.801280 0.994698 0.365866 5 6 0 1.969267 1.182634 -0.474843 6 6 0 2.819676 0.157038 -0.744053 7 1 0 -1.193190 0.131188 2.120188 8 1 0 3.261288 -1.955200 -0.454093 9 1 0 1.256570 -2.381186 0.961145 10 6 0 -0.671936 -0.611511 1.525915 11 6 0 -0.141930 2.003794 0.509881 12 1 0 2.143673 2.180557 -0.877503 13 1 0 3.702360 0.294258 -1.364504 14 1 0 -0.079852 2.920825 -0.065943 15 8 0 -1.678614 1.161056 -0.405344 16 16 0 -2.011357 -0.269771 -0.250135 17 8 0 -1.770003 -1.366626 -1.136944 18 1 0 -0.830933 2.056357 1.348377 19 1 0 -0.887565 -1.620038 1.858044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359266 0.000000 3 C 2.451587 1.452925 0.000000 4 C 2.837967 2.482795 1.444647 0.000000 5 C 2.427375 2.818571 2.489245 1.451312 0.000000 6 C 1.441788 2.435261 2.851200 2.451024 1.359234 7 H 4.601790 3.436485 2.168412 2.793064 4.223844 8 H 1.090266 2.139223 3.450666 3.927578 3.393487 9 H 2.137723 1.089321 2.181217 3.458069 3.907789 10 C 3.708939 2.470903 1.392659 2.469005 3.768016 11 C 4.219964 3.755356 2.453955 1.388762 2.470048 12 H 3.428828 3.908578 3.463080 2.180424 1.090139 13 H 2.177884 3.398332 3.938062 3.449792 2.141103 14 H 4.859624 4.622161 3.438407 2.161670 2.717976 15 O 4.834393 4.164109 2.962831 2.602367 3.648607 16 S 4.656129 3.744015 2.789103 3.144721 4.243270 17 O 4.432077 3.657343 3.240472 3.800762 4.573757 18 H 4.924692 4.214978 2.782128 2.180955 3.453787 19 H 4.046851 2.696795 2.152765 3.451903 4.632367 6 7 8 9 10 6 C 0.000000 7 H 4.930278 0.000000 8 H 2.177303 5.551785 0.000000 9 H 3.434179 3.695501 2.490634 0.000000 10 C 4.234947 1.084651 4.603931 2.677658 0.000000 11 C 3.708634 2.684193 5.308934 4.624662 2.855355 12 H 2.137620 4.931604 4.304977 4.997707 4.636778 13 H 1.087622 6.011330 2.466466 4.306801 5.320659 14 H 4.062710 3.714938 5.923639 5.563475 3.919435 15 O 4.621405 2.770302 5.840895 4.798966 2.808051 16 S 4.874936 2.539409 5.539229 4.074877 2.250598 17 O 4.851914 3.631126 5.111419 3.819877 2.977712 18 H 4.616559 2.105516 6.007309 4.919289 2.678492 19 H 4.865444 1.796919 4.761438 2.445626 1.083481 11 12 13 14 15 11 C 0.000000 12 H 2.679563 0.000000 13 H 4.605909 2.494955 0.000000 14 H 1.084607 2.480058 4.784375 0.000000 15 O 1.977180 3.983992 5.534095 2.401671 0.000000 16 S 3.039981 4.864357 5.848633 3.734239 1.477184 17 O 4.089302 5.288353 5.723381 4.731374 2.633015 18 H 1.086538 3.717290 5.569153 1.819816 2.143750 19 H 3.937725 5.578184 5.925940 4.997356 3.671943 16 17 18 19 16 S 0.000000 17 O 1.431004 0.000000 18 H 3.059332 4.333069 0.000000 19 H 2.744185 3.132551 3.711987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823001 0.8202211 0.6946842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0741645326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= -0.000156 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000009 -0.000027 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) = -0.748554736748E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-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=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531795 0.000846286 -0.000228268 2 6 -0.000581225 0.000764866 0.000709749 3 6 0.001089699 0.000374724 -0.002086703 4 6 0.000253788 -0.002693985 -0.001204989 5 6 -0.001372134 0.000059389 0.000927815 6 6 0.000099136 -0.000670598 0.000514128 7 1 0.000295190 -0.000189977 0.000244946 8 1 -0.000019832 0.000007776 0.000017217 9 1 -0.000014314 0.000045385 0.000019286 10 6 -0.006410646 0.000270908 -0.006545012 11 6 -0.010285999 -0.004604484 -0.006011330 12 1 -0.000086737 -0.000015556 0.000054534 13 1 -0.000014103 0.000062424 0.000040309 14 1 -0.000763087 -0.000470397 -0.000665182 15 8 0.010850636 0.005851089 0.005476100 16 16 0.004973184 -0.000792853 0.008401213 17 8 0.001162727 0.000965694 0.000422155 18 1 0.000489951 0.000190706 0.000280403 19 1 -0.000198030 -0.000001399 -0.000366372 ------------------------------------------------------------------- Cartesian Forces: Max 0.010850636 RMS 0.003105999 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 = 0.000004750 at pt 68 Maximum DWI gradient std dev = 0.017256423 at pt 11 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 0.79730 # 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 2.560211 -1.155606 -0.211680 2 6 0 1.466473 -1.387373 0.565750 3 6 0 0.535374 -0.323849 0.886285 4 6 0 0.801588 0.989799 0.363666 5 6 0 1.966882 1.182673 -0.473080 6 6 0 2.819843 0.155831 -0.743094 7 1 0 -1.187333 0.128467 2.127213 8 1 0 3.260806 -1.955173 -0.453795 9 1 0 1.256218 -2.380128 0.961503 10 6 0 -0.683733 -0.610971 1.513464 11 6 0 -0.161088 1.994836 0.498233 12 1 0 2.141804 2.180183 -0.876265 13 1 0 3.701955 0.295643 -1.363710 14 1 0 -0.096730 2.910333 -0.080921 15 8 0 -1.663251 1.169604 -0.397531 16 16 0 -2.007950 -0.270368 -0.244242 17 8 0 -1.768351 -1.365464 -1.136439 18 1 0 -0.822766 2.060845 1.358399 19 1 0 -0.891701 -1.619961 1.850140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361754 0.000000 3 C 2.448940 1.449403 0.000000 4 C 2.833114 2.476662 1.438636 0.000000 5 C 2.426503 2.816862 2.483284 1.447499 0.000000 6 C 1.438637 2.434370 2.846711 2.448218 1.361930 7 H 4.600364 3.432000 2.170763 2.794244 4.221605 8 H 1.090304 2.140443 3.447464 3.922863 3.394214 9 H 2.139207 1.089216 2.180265 3.452609 3.905973 10 C 3.714285 2.474742 1.400719 2.467930 3.766865 11 C 4.223118 3.754045 2.451928 1.398197 2.476149 12 H 3.426985 3.906780 3.457944 2.179591 1.090038 13 H 2.176437 3.398932 3.933635 3.446420 2.142551 14 H 4.858836 4.618664 3.434382 2.166353 2.719760 15 O 4.824807 4.154662 2.951701 2.585958 3.630942 16 S 4.653256 3.738369 2.783783 3.138642 4.238276 17 O 4.431214 3.655408 3.237827 3.795018 4.570012 18 H 4.924960 4.214156 2.784637 2.185214 3.450745 19 H 4.047521 2.695319 2.155335 3.447852 4.628565 6 7 8 9 10 6 C 0.000000 7 H 4.929185 0.000000 8 H 2.175886 5.548793 0.000000 9 H 3.432443 3.690918 2.490387 0.000000 10 C 4.237343 1.084929 4.608294 2.682906 0.000000 11 C 3.716017 2.681434 5.312089 4.622087 2.845010 12 H 2.139035 4.930879 4.304860 4.995807 4.635191 13 H 1.087582 6.009961 2.467535 4.306739 5.323001 14 H 4.065975 3.715379 5.923279 5.559325 3.909759 15 O 4.609260 2.772146 5.832129 4.792794 2.789589 16 S 4.872174 2.540921 5.535545 4.069361 2.226901 17 O 4.849802 3.636046 5.109420 3.818235 2.961020 18 H 4.616703 2.111414 6.007329 4.919547 2.679921 19 H 4.863524 1.794761 4.760652 2.445627 1.083819 11 12 13 14 15 11 C 0.000000 12 H 2.688291 0.000000 13 H 4.612721 2.494628 0.000000 14 H 1.085216 2.485302 4.786665 0.000000 15 O 1.933880 3.965967 5.521118 2.363126 0.000000 16 S 3.015513 4.860566 5.846075 3.714336 1.488568 17 O 4.067808 5.284752 5.721466 4.710718 2.642650 18 H 1.087226 3.714382 5.567667 1.822196 2.141030 19 H 3.927876 5.574633 5.924530 4.988440 3.664559 16 17 18 19 16 S 0.000000 17 O 1.432709 0.000000 18 H 3.067192 4.342572 0.000000 19 H 2.730174 3.122969 3.714148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894969 0.8229792 0.6962570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3586943733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= -0.000106 -0.000074 -0.000028 Rot= 1.000000 0.000013 -0.000016 -0.000021 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) = -0.958420281984E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.28D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.71D-09 Max=9.95D-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 0.000882285 0.001319578 -0.000414852 2 6 -0.000872233 0.001207591 0.001135231 3 6 0.001813185 0.000464148 -0.003183895 4 6 0.000528608 -0.004049547 -0.001901506 5 6 -0.002011611 0.000128708 0.001559403 6 6 0.000193102 -0.001144242 0.000790110 7 1 0.000467785 -0.000262745 0.000432231 8 1 -0.000039811 0.000002647 0.000014485 9 1 -0.000024792 0.000068564 0.000020410 10 6 -0.009736905 0.000513724 -0.009931189 11 6 -0.016132390 -0.007270238 -0.009393875 12 1 -0.000126539 -0.000026907 0.000082222 13 1 -0.000029182 0.000091332 0.000043595 14 1 -0.001094800 -0.000679018 -0.000953553 15 8 0.016778313 0.009878804 0.008513843 16 16 0.007121646 -0.001758683 0.012662354 17 8 0.001794503 0.001166147 0.000542192 18 1 0.000753409 0.000342030 0.000499088 19 1 -0.000264572 0.000008108 -0.000516294 ------------------------------------------------------------------- Cartesian Forces: Max 0.016778313 RMS 0.004809747 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 = 0.000003847 at pt 69 Maximum DWI gradient std dev = 0.009260100 at pt 15 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.06311 # 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 2.561286 -1.154002 -0.212192 2 6 0 1.465470 -1.385915 0.567125 3 6 0 0.537635 -0.323292 0.882428 4 6 0 0.802252 0.984900 0.361359 5 6 0 1.964533 1.182831 -0.471144 6 6 0 2.820084 0.154415 -0.742133 7 1 0 -1.180948 0.125518 2.134424 8 1 0 3.260214 -1.955247 -0.453661 9 1 0 1.255871 -2.379158 0.961730 10 6 0 -0.695410 -0.610364 1.501472 11 6 0 -0.180643 1.985926 0.486625 12 1 0 2.140061 2.179796 -0.875117 13 1 0 3.701451 0.296937 -1.363168 14 1 0 -0.112039 2.900791 -0.094379 15 8 0 -1.647978 1.178922 -0.389767 16 16 0 -2.004820 -0.271259 -0.238534 17 8 0 -1.766712 -1.364541 -1.135999 18 1 0 -0.813450 2.066207 1.368052 19 1 0 -0.895263 -1.619804 1.843029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364526 0.000000 3 C 2.446106 1.445497 0.000000 4 C 2.828085 2.470418 1.432795 0.000000 5 C 2.425687 2.815231 2.477216 1.443307 0.000000 6 C 1.435190 2.433465 2.842002 2.445209 1.364932 7 H 4.598706 3.427008 2.173120 2.795600 4.219117 8 H 1.090322 2.141786 3.443958 3.917946 3.395089 9 H 2.140843 1.089117 2.179160 3.447188 3.904241 10 C 3.719980 2.478687 1.409264 2.467330 3.765907 11 C 4.226780 3.753063 2.450525 1.408484 2.482753 12 H 3.425071 3.905052 3.452851 2.178619 1.089928 13 H 2.174844 3.399652 3.929009 3.442766 2.144154 14 H 4.858178 4.615406 3.430880 2.171235 2.721303 15 O 4.815804 4.145792 2.941433 2.570109 3.613429 16 S 4.650726 3.732889 2.779090 3.133282 4.233704 17 O 4.430498 3.653504 3.235470 3.789661 4.566544 18 H 4.925014 4.213325 2.787645 2.189326 3.446765 19 H 4.048288 2.693640 2.157984 3.444037 4.624780 6 7 8 9 10 6 C 0.000000 7 H 4.927847 0.000000 8 H 2.174306 5.545420 0.000000 9 H 3.430584 3.686015 2.490064 0.000000 10 C 4.239970 1.085310 4.612832 2.688392 0.000000 11 C 3.724062 2.678987 5.315683 4.619877 2.834717 12 H 2.140626 4.930162 4.304759 4.993982 4.633904 13 H 1.087568 6.008357 2.468649 4.306680 5.325574 14 H 4.069337 3.716487 5.923030 5.555575 3.900676 15 O 4.597537 2.774764 5.823868 4.787360 2.772312 16 S 4.869754 2.543054 5.531969 4.063985 2.203898 17 O 4.847788 3.641299 5.107299 3.816533 2.944948 18 H 4.616318 2.118644 6.007118 4.920209 2.682492 19 H 4.861555 1.792394 4.759758 2.445544 1.084238 11 12 13 14 15 11 C 0.000000 12 H 2.697702 0.000000 13 H 4.620072 2.494251 0.000000 14 H 1.085933 2.490249 4.788797 0.000000 15 O 1.890077 3.947981 5.508338 2.326198 0.000000 16 S 2.991381 4.857257 5.843729 3.696661 1.501077 17 O 4.046498 5.281407 5.719521 4.692118 2.653330 18 H 1.088028 3.710518 5.565447 1.824066 2.138607 19 H 3.918138 5.571218 5.923122 4.980238 3.658527 16 17 18 19 16 S 0.000000 17 O 1.434365 0.000000 18 H 3.076398 4.353046 0.000000 19 H 2.717093 3.114352 3.717387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962265 0.8255976 0.6976938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6255751783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 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) = -0.126496164116E-01 A.U. after 17 cycles NFock= 16 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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.99D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322345 0.001853348 -0.000641318 2 6 -0.001203592 0.001674305 0.001640729 3 6 0.002634924 0.000382386 -0.004365719 4 6 0.000887093 -0.005412812 -0.002775651 5 6 -0.002686152 0.000268052 0.002307267 6 6 0.000319667 -0.001724783 0.001106835 7 1 0.000659261 -0.000350824 0.000623719 8 1 -0.000064509 -0.000006513 0.000007435 9 1 -0.000032819 0.000088492 0.000017638 10 6 -0.013267461 0.000766943 -0.013462120 11 6 -0.022689867 -0.010234617 -0.013138552 12 1 -0.000166466 -0.000038772 0.000107681 13 1 -0.000050017 0.000121593 0.000039603 14 1 -0.001400941 -0.000874342 -0.001212232 15 8 0.023287539 0.014768821 0.011818010 16 16 0.009205025 -0.003144035 0.017230196 17 8 0.002503913 0.001310109 0.000658280 18 1 0.001072324 0.000537232 0.000706014 19 1 -0.000330265 0.000015418 -0.000667815 ------------------------------------------------------------------- Cartesian Forces: Max 0.023287539 RMS 0.006690068 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 = 0.000001536 at pt 71 Maximum DWI gradient std dev = 0.005922526 at pt 12 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.32893 # 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 2.562464 -1.152374 -0.212763 2 6 0 1.464437 -1.384472 0.568574 3 6 0 0.539993 -0.323009 0.878609 4 6 0 0.803069 0.980189 0.358890 5 6 0 1.962235 1.183097 -0.469088 6 6 0 2.820376 0.152872 -0.741158 7 1 0 -1.174387 0.122371 2.141379 8 1 0 3.259543 -1.955398 -0.453639 9 1 0 1.255572 -2.378293 0.961864 10 6 0 -0.706872 -0.609735 1.489838 11 6 0 -0.200462 1.976960 0.475010 12 1 0 2.138414 2.179417 -0.874053 13 1 0 3.700865 0.298181 -1.362820 14 1 0 -0.126080 2.892006 -0.106583 15 8 0 -1.632744 1.188865 -0.382041 16 16 0 -2.001898 -0.272372 -0.232934 17 8 0 -1.765064 -1.363761 -1.135595 18 1 0 -0.803295 2.072170 1.376906 19 1 0 -0.898565 -1.619651 1.836301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367487 0.000000 3 C 2.443221 1.441326 0.000000 4 C 2.823134 2.464345 1.427460 0.000000 5 C 2.424954 2.813708 2.471319 1.438883 0.000000 6 C 1.431568 2.432569 2.837298 2.442148 1.368135 7 H 4.596849 3.421649 2.175327 2.797043 4.216405 8 H 1.090315 2.143194 3.440281 3.913073 3.396085 9 H 2.142567 1.089029 2.177884 3.442055 3.902627 10 C 3.725838 2.482646 1.417916 2.467149 3.765073 11 C 4.230783 3.752315 2.449699 1.419193 2.489739 12 H 3.423150 3.903424 3.448030 2.177486 1.089812 13 H 2.173177 3.400472 3.924410 3.438988 2.145849 14 H 4.857629 4.612357 3.427912 2.176011 2.722653 15 O 4.807268 4.137422 2.931857 2.554547 3.596037 16 S 4.648464 3.727554 2.774762 3.128419 4.229481 17 O 4.429876 3.651615 3.233182 3.784560 4.563274 18 H 4.924741 4.212408 2.790986 2.192985 3.441846 19 H 4.049165 2.691881 2.160533 3.440563 4.621081 6 7 8 9 10 6 C 0.000000 7 H 4.926264 0.000000 8 H 2.172633 5.541748 0.000000 9 H 3.428658 3.680934 2.489657 0.000000 10 C 4.242687 1.085843 4.617398 2.694020 0.000000 11 C 3.732536 2.676717 5.319536 4.617932 2.824415 12 H 2.142340 4.929393 4.304692 4.992267 4.632819 13 H 1.087584 6.006529 2.469816 4.306638 5.328238 14 H 4.072732 3.717950 5.922855 5.552170 3.892052 15 O 4.586123 2.777615 5.816011 4.782580 2.756108 16 S 4.867592 2.545184 5.528476 4.058763 2.181479 17 O 4.845825 3.646374 5.105073 3.814820 2.929372 18 H 4.615289 2.126932 6.006567 4.921160 2.686013 19 H 4.859595 1.789914 4.758825 2.445503 1.084764 11 12 13 14 15 11 C 0.000000 12 H 2.707638 0.000000 13 H 4.627771 2.493831 0.000000 14 H 1.086781 2.494940 4.790779 0.000000 15 O 1.845822 3.930000 5.495692 2.290546 0.000000 16 S 2.967465 4.854327 5.841548 3.680753 1.514504 17 O 4.025226 5.278225 5.717522 4.675114 2.664818 18 H 1.088986 3.705668 5.562427 1.825237 2.135909 19 H 3.908461 5.567960 5.921758 4.972583 3.653467 16 17 18 19 16 S 0.000000 17 O 1.435973 0.000000 18 H 3.086278 4.363861 0.000000 19 H 2.704485 3.106198 3.721513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025876 0.8281163 0.6990223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8815126862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= -0.000040 -0.000047 -0.000011 Rot= 1.000000 0.000008 -0.000023 -0.000012 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) = -0.167117998717E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001786021 0.002349189 -0.000842447 2 6 -0.001502555 0.002073289 0.002150344 3 6 0.003287551 0.000032483 -0.005437136 4 6 0.001130989 -0.006465478 -0.003776645 5 6 -0.003286624 0.000463076 0.003053312 6 6 0.000454333 -0.002282591 0.001434911 7 1 0.000824645 -0.000444281 0.000760087 8 1 -0.000089135 -0.000018139 -0.000001352 9 1 -0.000033346 0.000100522 0.000013476 10 6 -0.016465759 0.000972700 -0.016743973 11 6 -0.029048764 -0.013221844 -0.016806394 12 1 -0.000201347 -0.000047424 0.000128523 13 1 -0.000073749 0.000151430 0.000031165 14 1 -0.001649820 -0.001035585 -0.001415630 15 8 0.029587826 0.019832596 0.014980738 16 16 0.011061948 -0.004676440 0.021674031 17 8 0.003230976 0.001464552 0.000788113 18 1 0.001392521 0.000735964 0.000834588 19 1 -0.000405711 0.000015981 -0.000825713 ------------------------------------------------------------------- Cartesian Forces: Max 0.029587826 RMS 0.008513605 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 = 0.000003340 at pt 27 Maximum DWI gradient std dev = 0.004614600 at pt 12 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 1.59476 # 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 2.563717 -1.150759 -0.213340 2 6 0 1.463417 -1.383077 0.570068 3 6 0 0.542243 -0.323083 0.874874 4 6 0 0.803836 0.975807 0.356218 5 6 0 1.960010 1.183455 -0.466960 6 6 0 2.820700 0.151286 -0.740157 7 1 0 -1.167953 0.119056 2.147713 8 1 0 3.258826 -1.955604 -0.453685 9 1 0 1.255363 -2.377541 0.961950 10 6 0 -0.718056 -0.609120 1.478434 11 6 0 -0.220413 1.967830 0.463341 12 1 0 2.136840 2.179069 -0.873051 13 1 0 3.700214 0.299413 -1.362606 14 1 0 -0.139127 2.883783 -0.117797 15 8 0 -1.617507 1.199294 -0.374339 16 16 0 -1.999108 -0.273637 -0.227359 17 8 0 -1.763380 -1.363033 -1.135194 18 1 0 -0.792623 2.078463 1.384610 19 1 0 -0.901887 -1.619563 1.829595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370532 0.000000 3 C 2.440413 1.437030 0.000000 4 C 2.818485 2.458681 1.422867 0.000000 5 C 2.424323 2.812315 2.465814 1.434390 0.000000 6 C 1.427900 2.431702 2.832793 2.439183 1.371422 7 H 4.594819 3.416061 2.177240 2.798469 4.213503 8 H 1.090283 2.144609 3.436571 3.908463 3.397174 9 H 2.144315 1.088953 2.176447 3.437402 3.901154 10 C 3.731689 2.486556 1.426342 2.467289 3.764295 11 C 4.234959 3.751700 2.449344 1.429920 2.496987 12 H 3.421286 3.901919 3.443653 2.176198 1.089690 13 H 2.171506 3.401361 3.920026 3.435239 2.147563 14 H 4.857162 4.609490 3.425442 2.180422 2.723858 15 O 4.799094 4.129484 2.922787 2.539009 3.578751 16 S 4.646387 3.722341 2.770528 3.123807 4.225534 17 O 4.429294 3.649732 3.230753 3.779561 4.560129 18 H 4.924057 4.211348 2.794481 2.195933 3.436035 19 H 4.050157 2.690168 2.162837 3.437481 4.617524 6 7 8 9 10 6 C 0.000000 7 H 4.924448 0.000000 8 H 2.170946 5.537857 0.000000 9 H 3.426720 3.675798 2.489159 0.000000 10 C 4.245368 1.086546 4.621871 2.699713 0.000000 11 C 3.741204 2.674492 5.323474 4.616143 2.814024 12 H 2.144115 4.928521 4.304676 4.990683 4.631836 13 H 1.087626 6.004491 2.471044 4.306615 5.330858 14 H 4.076082 3.719507 5.922716 5.549053 3.883745 15 O 4.574913 2.780245 5.808468 4.778368 2.740828 16 S 4.865601 2.546761 5.525043 4.053696 2.159484 17 O 4.843863 3.650836 5.102759 3.813142 2.914127 18 H 4.613540 2.135995 6.005603 4.922283 2.690254 19 H 4.857694 1.787396 4.757922 2.445623 1.085405 11 12 13 14 15 11 C 0.000000 12 H 2.717941 0.000000 13 H 4.635625 2.493373 0.000000 14 H 1.087795 2.499412 4.792605 0.000000 15 O 1.801174 3.912007 5.483122 2.255864 0.000000 16 S 2.943637 4.851675 5.839473 3.666174 1.528643 17 O 4.003837 5.275123 5.715445 4.659264 2.676882 18 H 1.090138 3.699852 5.558579 1.825602 2.132434 19 H 3.898775 5.564868 5.920469 4.965306 3.649026 16 17 18 19 16 S 0.000000 17 O 1.437538 0.000000 18 H 3.096195 4.374435 0.000000 19 H 2.691927 3.098056 3.726305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086980 0.8305767 0.7002720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1334006908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 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) = -0.216708073071E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002197515 0.002715578 -0.000954041 2 6 -0.001695296 0.002325921 0.002583632 3 6 0.003544970 -0.000578457 -0.006252223 4 6 0.001073113 -0.007001274 -0.004811954 5 6 -0.003717057 0.000679272 0.003678536 6 6 0.000569812 -0.002684283 0.001744196 7 1 0.000926450 -0.000531124 0.000801886 8 1 -0.000108544 -0.000029848 -0.000008704 9 1 -0.000023150 0.000102324 0.000011300 10 6 -0.018894239 0.001086219 -0.019471033 11 6 -0.034291066 -0.015930021 -0.019957895 12 1 -0.000226954 -0.000049906 0.000144584 13 1 -0.000096665 0.000179204 0.000022641 14 1 -0.001816899 -0.001149519 -0.001548795 15 8 0.034879144 0.024314490 0.017594876 16 16 0.012602255 -0.006049908 0.025623493 17 8 0.003917465 0.001698058 0.000946833 18 1 0.001655817 0.000896007 0.000842433 19 1 -0.000496669 0.000007269 -0.000989766 ------------------------------------------------------------------- Cartesian Forces: Max 0.034879144 RMS 0.010052395 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 = 0.000005472 at pt 28 Maximum DWI gradient std dev = 0.003856897 at pt 25 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 1.86060 # 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 2.565020 -1.149186 -0.213877 2 6 0 1.462449 -1.381761 0.571587 3 6 0 0.544230 -0.323546 0.871232 4 6 0 0.804383 0.971822 0.353310 5 6 0 1.957872 1.183890 -0.464796 6 6 0 2.821039 0.149731 -0.739118 7 1 0 -1.161876 0.115588 2.153170 8 1 0 3.258094 -1.955849 -0.453762 9 1 0 1.255283 -2.376906 0.962026 10 6 0 -0.728944 -0.608546 1.467121 11 6 0 -0.240367 1.958466 0.451584 12 1 0 2.135326 2.178770 -0.872078 13 1 0 3.699512 0.300664 -1.362468 14 1 0 -0.151360 2.875980 -0.128241 15 8 0 -1.602258 1.210082 -0.366665 16 16 0 -1.996377 -0.274998 -0.221722 17 8 0 -1.761635 -1.362271 -1.134768 18 1 0 -0.781723 2.084852 1.390919 19 1 0 -0.905449 -1.619583 1.822626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373574 0.000000 3 C 2.437773 1.432736 0.000000 4 C 2.814288 2.453578 1.419119 0.000000 5 C 2.423805 2.811067 2.460837 1.429968 0.000000 6 C 1.424292 2.430881 2.828618 2.436419 1.374698 7 H 4.592637 3.410357 2.178761 2.799786 4.210444 8 H 1.090230 2.145986 3.432941 3.904269 3.398332 9 H 2.146032 1.088887 2.174887 3.433340 3.899836 10 C 3.737411 2.490391 1.434323 2.467636 3.763524 11 C 4.239166 3.751146 2.449341 1.440356 2.504391 12 H 3.419526 3.900553 3.439811 2.174790 1.089567 13 H 2.169885 3.402290 3.915975 3.431635 2.149235 14 H 4.856749 4.606788 3.423413 2.184297 2.724940 15 O 4.791210 4.121941 2.914071 2.523302 3.561579 16 S 4.644416 3.717222 2.766150 3.119211 4.221792 17 O 4.428701 3.647842 3.228003 3.774496 4.557032 18 H 4.922912 4.210109 2.797964 2.197999 3.429401 19 H 4.051268 2.688606 2.164817 3.434791 4.614149 6 7 8 9 10 6 C 0.000000 7 H 4.922409 0.000000 8 H 2.169311 5.533812 0.000000 9 H 3.424818 3.670696 2.488573 0.000000 10 C 4.247924 1.087411 4.626174 2.705435 0.000000 11 C 3.749867 2.672222 5.327357 4.614431 2.803493 12 H 2.145899 4.927513 4.304727 4.989249 4.630878 13 H 1.087686 6.002254 2.472337 4.306613 5.333335 14 H 4.079309 3.720987 5.922576 5.546183 3.875656 15 O 4.563839 2.782341 5.801183 4.774667 2.726327 16 S 4.863701 2.547363 5.521645 4.048774 2.137716 17 O 4.841859 3.654356 5.100371 3.811539 2.899031 18 H 4.611036 2.145587 6.004185 4.923478 2.694993 19 H 4.855895 1.784889 4.757111 2.446004 1.086155 11 12 13 14 15 11 C 0.000000 12 H 2.728467 0.000000 13 H 4.643462 2.492879 0.000000 14 H 1.089015 2.503662 4.794245 0.000000 15 O 1.756234 3.894012 5.470597 2.221974 0.000000 16 S 2.919807 4.849217 5.837452 3.652600 1.543308 17 O 3.982219 5.272029 5.713260 4.644228 2.689310 18 H 1.091508 3.693122 5.553912 1.825127 2.127816 19 H 3.889025 5.561945 5.919277 4.958288 3.644933 16 17 18 19 16 S 0.000000 17 O 1.439070 0.000000 18 H 3.105621 4.384288 0.000000 19 H 2.679065 3.089570 3.731557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146723 0.8330154 0.7014683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3871588190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= -0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 -0.000020 -0.000008 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) = -0.273210255554E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002504349 0.002906397 -0.000940539 2 6 -0.001743340 0.002394742 0.002888870 3 6 0.003329366 -0.001346648 -0.006772636 4 6 0.000639624 -0.007014675 -0.005784649 5 6 -0.003935479 0.000881360 0.004108130 6 6 0.000648248 -0.002851873 0.002015297 7 1 0.000948660 -0.000602163 0.000743129 8 1 -0.000118958 -0.000039103 -0.000012014 9 1 -0.000001737 0.000094235 0.000013975 10 6 -0.020361990 0.001081696 -0.021488079 11 6 -0.037764315 -0.018065865 -0.022260703 12 1 -0.000241168 -0.000045195 0.000157414 13 1 -0.000115370 0.000203751 0.000018127 14 1 -0.001887121 -0.001208594 -0.001608847 15 8 0.038556297 0.027636662 0.019349408 16 16 0.013796956 -0.007056309 0.028856421 17 8 0.004524636 0.002052821 0.001141559 18 1 0.001821920 0.000990273 0.000727782 19 1 -0.000600579 -0.000011512 -0.001152646 ------------------------------------------------------------------- Cartesian Forces: Max 0.038556297 RMS 0.011149393 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 = 0.000006620 at pt 28 Maximum DWI gradient std dev = 0.003239384 at pt 24 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 2.12644 # 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 2.566358 -1.147672 -0.214336 2 6 0 1.461560 -1.380548 0.573120 3 6 0 0.545848 -0.324394 0.867651 4 6 0 0.804578 0.968231 0.350136 5 6 0 1.955825 1.184389 -0.462619 6 6 0 2.821384 0.148262 -0.738024 7 1 0 -1.156313 0.111963 2.157590 8 1 0 3.257379 -1.956116 -0.453836 9 1 0 1.255368 -2.376391 0.962135 10 6 0 -0.739574 -0.608044 1.455757 11 6 0 -0.260189 1.948852 0.439730 12 1 0 2.133863 2.178541 -0.871097 13 1 0 3.698770 0.301967 -1.362351 14 1 0 -0.162857 2.868519 -0.138088 15 8 0 -1.587024 1.221120 -0.359046 16 16 0 -1.993640 -0.276415 -0.215933 17 8 0 -1.759797 -1.361400 -1.134290 18 1 0 -0.770828 2.091155 1.395695 19 1 0 -0.909420 -1.619749 1.815172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376552 0.000000 3 C 2.435353 1.428545 0.000000 4 C 2.810612 2.449103 1.416207 0.000000 5 C 2.423407 2.809974 2.456436 1.425715 0.000000 6 C 1.420821 2.430119 2.824829 2.433915 1.377897 7 H 4.590314 3.404613 2.179839 2.800925 4.207255 8 H 1.090162 2.147297 3.429468 3.900565 3.399543 9 H 2.147680 1.088830 2.173255 3.429905 3.898682 10 C 3.742939 2.494154 1.441747 2.468086 3.762733 11 C 4.243304 3.750615 2.449583 1.450301 2.511843 12 H 3.417905 3.899341 3.436527 2.173306 1.089444 13 H 2.168352 3.403236 3.912309 3.428245 2.150824 14 H 4.856358 4.604249 3.421763 2.187553 2.725880 15 O 4.783586 4.114787 2.905605 2.507320 3.544553 16 S 4.642486 3.712159 2.761423 3.114419 4.218184 17 O 4.428048 3.645924 3.224771 3.769180 4.553903 18 H 4.921281 4.208670 2.801311 2.199104 3.422016 19 H 4.052504 2.687276 2.166458 3.432456 4.610981 6 7 8 9 10 6 C 0.000000 7 H 4.920159 0.000000 8 H 2.167778 5.529663 0.000000 9 H 3.422984 3.665681 2.487902 0.000000 10 C 4.250305 1.088417 4.630278 2.711182 0.000000 11 C 3.758366 2.669877 5.331090 4.612759 2.792819 12 H 2.147656 4.926352 4.304855 4.987975 4.629897 13 H 1.087758 5.999827 2.473694 4.306629 5.335612 14 H 4.082329 3.722323 5.922399 5.543548 3.867742 15 O 4.552879 2.783738 5.794139 4.771456 2.712475 16 S 4.861830 2.546678 5.518260 4.043983 2.115941 17 O 4.839765 3.656702 5.097917 3.810043 2.883876 18 H 4.607773 2.155524 6.002301 4.924674 2.700048 19 H 4.854231 1.782423 4.756443 2.446729 1.087002 11 12 13 14 15 11 C 0.000000 12 H 2.739071 0.000000 13 H 4.651138 2.492347 0.000000 14 H 1.090475 2.507647 4.795641 0.000000 15 O 1.711178 3.876061 5.458120 2.188835 0.000000 16 S 2.895956 4.846889 5.835438 3.639840 1.558342 17 O 3.960320 5.268875 5.710933 4.629779 2.701900 18 H 1.093101 3.685541 5.548452 1.823845 2.121851 19 H 3.879207 5.559191 5.918197 4.951477 3.641003 16 17 18 19 16 S 0.000000 17 O 1.440574 0.000000 18 H 3.114162 4.393065 0.000000 19 H 2.665608 3.080457 3.737108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206142 0.8354632 0.7026309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6474492575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000007 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) = -0.333945430859E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.49D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002686080 0.002922761 -0.000797750 2 6 -0.001648874 0.002283304 0.003049363 3 6 0.002696710 -0.002137293 -0.007044638 4 6 -0.000120185 -0.006643124 -0.006621081 5 6 -0.003952406 0.001043979 0.004318680 6 6 0.000684390 -0.002772461 0.002241333 7 1 0.000895190 -0.000653257 0.000603145 8 1 -0.000118337 -0.000043767 -0.000009642 9 1 0.000029169 0.000078509 0.000023219 10 6 -0.020890751 0.000949376 -0.022761165 11 6 -0.039117082 -0.019361030 -0.023502816 12 1 -0.000243777 -0.000033928 0.000169215 13 1 -0.000127544 0.000224259 0.000020582 14 1 -0.001854043 -0.001208641 -0.001600894 15 8 0.040240309 0.029460851 0.020040831 16 16 0.014637206 -0.007618883 0.031283564 17 8 0.005036565 0.002537781 0.001369905 18 1 0.001875754 0.001011212 0.000521225 19 1 -0.000708374 -0.000039646 -0.001303078 ------------------------------------------------------------------- Cartesian Forces: Max 0.040240309 RMS 0.011723523 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 = 0.000007114 at pt 19 Maximum DWI gradient std dev = 0.002857166 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 2.39228 # 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 2.567728 -1.146221 -0.214683 2 6 0 1.460769 -1.379455 0.574665 3 6 0 0.547024 -0.325614 0.864061 4 6 0 0.804324 0.964977 0.346649 5 6 0 1.953858 1.184946 -0.460436 6 6 0 2.821729 0.146923 -0.736850 7 1 0 -1.151368 0.108149 2.160883 8 1 0 3.256715 -1.956384 -0.453875 9 1 0 1.255655 -2.375996 0.962320 10 6 0 -0.750031 -0.607648 1.444171 11 6 0 -0.279723 1.939034 0.427790 12 1 0 2.132444 2.178397 -0.870062 13 1 0 3.697998 0.303352 -1.362200 14 1 0 -0.173610 2.861372 -0.147478 15 8 0 -1.571875 1.232311 -0.351542 16 16 0 -1.990837 -0.277867 -0.209885 17 8 0 -1.757822 -1.360341 -1.133731 18 1 0 -0.760099 2.097251 1.398888 19 1 0 -0.913938 -1.620106 1.807032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379430 0.000000 3 C 2.433173 1.424522 0.000000 4 C 2.807462 2.445256 1.414052 0.000000 5 C 2.423132 2.809044 2.452604 1.421689 0.000000 6 C 1.417532 2.429427 2.821434 2.431688 1.380976 7 H 4.587857 3.398869 2.180466 2.801844 4.203954 8 H 1.090083 2.148526 3.426192 3.897359 3.400798 9 H 2.149237 1.088779 2.171607 3.427076 3.897695 10 C 3.748250 2.497872 1.448593 2.468547 3.761906 11 C 4.247299 3.750101 2.449995 1.459634 2.519222 12 H 3.416442 3.898294 3.433775 2.171791 1.089326 13 H 2.166926 3.404186 3.909025 3.425093 2.152304 14 H 4.855951 4.601881 3.420439 2.190167 2.726623 15 O 4.776238 4.108055 2.897335 2.491036 3.527732 16 S 4.640536 3.707101 2.756153 3.109231 4.214643 17 O 4.427288 3.643942 3.220893 3.763406 4.550646 18 H 4.919162 4.207029 2.804440 2.199244 3.413935 19 H 4.053873 2.686237 2.167790 3.430422 4.608034 6 7 8 9 10 6 C 0.000000 7 H 4.917709 0.000000 8 H 2.166376 5.525437 0.000000 9 H 3.421240 3.660776 2.487152 0.000000 10 C 4.252493 1.089547 4.634186 2.716985 0.000000 11 C 3.766571 2.667493 5.334605 4.611138 2.782051 12 H 2.149360 4.925035 4.305068 4.986870 4.628864 13 H 1.087833 5.997214 2.475115 4.306663 5.337659 14 H 4.085052 3.723544 5.922144 5.541162 3.860014 15 O 4.542057 2.784394 5.787359 4.768756 2.699159 16 S 4.859931 2.544457 5.514866 4.039296 2.093862 17 O 4.837525 3.657695 5.095396 3.808678 2.868409 18 H 4.603765 2.165700 5.999957 4.925829 2.705297 19 H 4.852724 1.780014 4.755957 2.447864 1.087936 11 12 13 14 15 11 C 0.000000 12 H 2.749593 0.000000 13 H 4.658518 2.491777 0.000000 14 H 1.092200 2.511268 4.796704 0.000000 15 O 1.666275 3.858227 5.445728 2.156531 0.000000 16 S 2.872141 4.844637 5.833395 3.627814 1.573606 17 O 3.938147 5.265583 5.708420 4.615765 2.714451 18 H 1.094909 3.677162 5.542230 1.821839 2.114499 19 H 3.869369 5.556608 5.917235 4.944880 3.637115 16 17 18 19 16 S 0.000000 17 O 1.442060 0.000000 18 H 3.121547 4.400518 0.000000 19 H 2.651277 3.070456 3.742859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266214 0.8379481 0.7037738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9179029883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= -0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 -0.000012 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395959512870E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-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=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002744943 0.002793695 -0.000540237 2 6 -0.001438919 0.002019733 0.003070581 3 6 0.001766280 -0.002839244 -0.007147066 4 6 -0.001081737 -0.006066001 -0.007275062 5 6 -0.003804110 0.001151009 0.004319303 6 6 0.000681157 -0.002475434 0.002423473 7 1 0.000781495 -0.000684819 0.000411543 8 1 -0.000105926 -0.000042252 -0.000000590 9 1 0.000066616 0.000057984 0.000039891 10 6 -0.020603517 0.000690581 -0.023314425 11 6 -0.038199116 -0.019578251 -0.023554024 12 1 -0.000235633 -0.000017559 0.000182059 13 1 -0.000131634 0.000240202 0.000031781 14 1 -0.001717869 -0.001147565 -0.001533140 15 8 0.039710491 0.029627963 0.019539236 16 16 0.015098995 -0.007756945 0.032886055 17 8 0.005453954 0.003137257 0.001621518 18 1 0.001822689 0.000965992 0.000268289 19 1 -0.000808159 -0.000076344 -0.001429183 ------------------------------------------------------------------- Cartesian Forces: Max 0.039710491 RMS 0.011743280 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= -0.0023408128 Current lowest Hessian eigenvalue = 0.0002809058 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007325 at pt 19 Maximum DWI gradient std dev = 0.002620671 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 2.65812 # 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 2.569138 -1.144827 -0.214880 2 6 0 1.460087 -1.378500 0.576232 3 6 0 0.547695 -0.327202 0.860349 4 6 0 0.803539 0.961962 0.342777 5 6 0 1.951949 1.185556 -0.458243 6 6 0 2.822072 0.145747 -0.735560 7 1 0 -1.147110 0.104070 2.162991 8 1 0 3.256144 -1.956625 -0.453834 9 1 0 1.256190 -2.375722 0.962638 10 6 0 -0.760453 -0.607403 1.432144 11 6 0 -0.298761 1.929129 0.415801 12 1 0 2.131062 2.178360 -0.868908 13 1 0 3.697210 0.304861 -1.361948 14 1 0 -0.183534 2.854563 -0.156539 15 8 0 -1.556935 1.243564 -0.344255 16 16 0 -1.987903 -0.279352 -0.203432 17 8 0 -1.755645 -1.359002 -1.133056 18 1 0 -0.749623 2.103079 1.400517 19 1 0 -0.919146 -1.620722 1.797976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382192 0.000000 3 C 2.431226 1.420708 0.000000 4 C 2.804796 2.441991 1.412543 0.000000 5 C 2.422980 2.808282 2.449295 1.417911 0.000000 6 C 1.414448 2.428812 2.818403 2.429711 1.383915 7 H 4.585250 3.393125 2.180651 2.802532 4.200553 8 H 1.089997 2.149671 3.423126 3.894613 3.402094 9 H 2.150694 1.088731 2.169992 3.424800 3.896881 10 C 3.753357 2.501595 1.454893 2.468946 3.761035 11 C 4.251095 3.749626 2.450539 1.468268 2.526370 12 H 3.415147 3.897421 3.431504 2.170282 1.089214 13 H 2.165619 3.405138 3.906092 3.422164 2.153658 14 H 4.855484 4.599703 3.419413 2.192161 2.727068 15 O 4.769238 4.101822 2.889264 2.474501 3.511214 16 S 4.638513 3.701978 2.750124 3.103443 4.211095 17 O 4.426361 3.641837 3.216155 3.756911 4.547131 18 H 4.916561 4.205194 2.807326 2.198470 3.405190 19 H 4.055390 2.685532 2.168862 3.428629 4.605312 6 7 8 9 10 6 C 0.000000 7 H 4.915053 0.000000 8 H 2.165122 5.521131 0.000000 9 H 3.419600 3.655964 2.486333 0.000000 10 C 4.254487 1.090795 4.637927 2.722910 0.000000 11 C 3.774346 2.665185 5.337856 4.609626 2.771300 12 H 2.150998 4.923566 4.305368 4.985942 4.627761 13 H 1.087909 5.994410 2.476596 4.306716 5.339470 14 H 4.087373 3.724770 5.921765 5.539066 3.852526 15 O 4.531449 2.784364 5.780913 4.766642 2.686271 16 S 4.857956 2.540453 5.511441 4.034678 2.071077 17 O 4.835056 3.657159 5.092792 3.807467 2.852290 18 H 4.599019 2.176097 5.997164 4.926934 2.710687 19 H 4.851384 1.777670 4.755684 2.449470 1.088959 11 12 13 14 15 11 C 0.000000 12 H 2.759825 0.000000 13 H 4.665450 2.491166 0.000000 14 H 1.094202 2.514373 4.797308 0.000000 15 O 1.621940 3.840628 5.433499 2.125274 0.000000 16 S 2.848516 4.842425 5.831294 3.616542 1.588974 17 O 3.915773 5.262052 5.705652 4.602092 2.726727 18 H 1.096905 3.668010 5.535262 1.819233 2.105884 19 H 3.859628 5.554193 5.916395 4.938566 3.633189 16 17 18 19 16 S 0.000000 17 O 1.443533 0.000000 18 H 3.127613 4.406481 0.000000 19 H 2.635744 3.059277 3.748786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327953 0.8404997 0.7049067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2014427768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= -0.000026 -0.000045 -0.000131 Rot= 1.000000 0.000005 -0.000007 -0.000005 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) = -0.456222373942E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=1.36D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002693798 0.002557068 -0.000188835 2 6 -0.001149524 0.001640192 0.002965743 3 6 0.000664278 -0.003384911 -0.007154007 4 6 -0.002093181 -0.005437026 -0.007717262 5 6 -0.003528217 0.001191614 0.004129942 6 6 0.000646541 -0.002008111 0.002564939 7 1 0.000626952 -0.000700087 0.000198334 8 1 -0.000081527 -0.000033348 0.000016109 9 1 0.000107288 0.000035512 0.000064179 10 6 -0.019631915 0.000311809 -0.023175739 11 6 -0.034971972 -0.018521170 -0.022333980 12 1 -0.000217754 0.000002338 0.000197547 13 1 -0.000126437 0.000251071 0.000052787 14 1 -0.001483935 -0.001025312 -0.001414078 15 8 0.036843005 0.028087272 0.017762189 16 16 0.015123701 -0.007537084 0.033656717 17 8 0.005786267 0.003821150 0.001879357 18 1 0.001679971 0.000869843 0.000016140 19 1 -0.000887340 -0.000120822 -0.001520081 ------------------------------------------------------------------- Cartesian Forces: Max 0.036843005 RMS 0.011205773 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 = 0.000007447 at pt 29 Maximum DWI gradient std dev = 0.002564088 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.92394 # 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 2.570611 -1.143470 -0.214875 2 6 0 1.459526 -1.377702 0.577838 3 6 0 0.547776 -0.329186 0.856337 4 6 0 0.802135 0.959046 0.338395 5 6 0 1.950066 1.186218 -0.456021 6 6 0 2.822419 0.144772 -0.734092 7 1 0 -1.143604 0.099578 2.163844 8 1 0 3.255728 -1.956797 -0.453647 9 1 0 1.257043 -2.375574 0.963170 10 6 0 -0.771041 -0.607380 1.419367 11 6 0 -0.316978 1.919354 0.403840 12 1 0 2.129710 2.178459 -0.867540 13 1 0 3.696428 0.306552 -1.361500 14 1 0 -0.192440 2.848169 -0.165402 15 8 0 -1.542426 1.254772 -0.337366 16 16 0 -1.984770 -0.280885 -0.196358 17 8 0 -1.753160 -1.357249 -1.132218 18 1 0 -0.739406 2.108636 1.400641 19 1 0 -0.925221 -1.621706 1.787684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384835 0.000000 3 C 2.429489 1.417122 0.000000 4 C 2.802533 2.439239 1.411561 0.000000 5 C 2.422948 2.807700 2.446456 1.414372 0.000000 6 C 1.411582 2.428284 2.815688 2.427925 1.386699 7 H 4.582451 3.387337 2.180408 2.803007 4.197055 8 H 1.089907 2.150734 3.420260 3.892248 3.403425 9 H 2.152052 1.088682 2.168451 3.423007 3.896248 10 C 3.758295 2.505393 1.460710 2.469225 3.760119 11 C 4.254630 3.749242 2.451221 1.476106 2.533049 12 H 3.414027 3.896735 3.429657 2.168802 1.089110 13 H 2.164435 3.406094 3.903457 3.419405 2.154875 14 H 4.854903 4.597758 3.418691 2.193575 2.727062 15 O 4.762734 4.096245 2.881456 2.457858 3.495179 16 S 4.636366 3.696696 2.743044 3.096809 4.207463 17 O 4.425179 3.639513 3.210229 3.749327 4.543165 18 H 4.913482 4.203196 2.809997 2.196878 3.395778 19 H 4.057067 2.685197 2.169732 3.427022 4.602817 6 7 8 9 10 6 C 0.000000 7 H 4.912169 0.000000 8 H 2.164024 5.516707 0.000000 9 H 3.418076 3.651178 2.485455 0.000000 10 C 4.256298 1.092171 4.641549 2.729057 0.000000 11 C 3.781513 2.663177 5.340792 4.608341 2.760770 12 H 2.152565 4.921953 4.305759 4.985204 4.626575 13 H 1.087983 5.991394 2.478137 4.306796 5.341047 14 H 4.089148 3.726239 5.921203 5.537343 3.845399 15 O 4.521212 2.783807 5.774944 4.765273 2.673715 16 S 4.855863 2.534337 5.507967 4.030085 2.047024 17 O 4.832235 3.654849 5.090076 3.806436 2.835039 18 H 4.593522 2.186817 5.993933 4.928015 2.716264 19 H 4.850217 1.775388 4.755648 2.451615 1.090085 11 12 13 14 15 11 C 0.000000 12 H 2.769445 0.000000 13 H 4.671722 2.490509 0.000000 14 H 1.096469 2.516722 4.797266 0.000000 15 O 1.578853 3.823462 5.421583 2.095459 0.000000 16 S 2.825388 4.840227 5.829121 3.606159 1.604304 17 O 3.893356 5.258133 5.702527 4.588695 2.738403 18 H 1.099039 3.658053 5.527527 1.816198 2.096328 19 H 3.850206 5.551943 5.915673 4.932676 3.629174 16 17 18 19 16 S 0.000000 17 O 1.445004 0.000000 18 H 3.132275 4.410831 0.000000 19 H 2.618563 3.046514 3.754967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392538 0.8431528 0.7060346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5003983366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= -0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 -0.000005 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) = -0.511766338199E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=1.35D-02 Max=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002548479 0.002249317 0.000236249 2 6 -0.000817332 0.001179334 0.002745546 3 6 -0.000498620 -0.003745561 -0.007118601 4 6 -0.003001439 -0.004857360 -0.007920598 5 6 -0.003149617 0.001156249 0.003767094 6 6 0.000592582 -0.001422690 0.002666382 7 1 0.000451431 -0.000703711 -0.000009379 8 1 -0.000044860 -0.000016084 0.000041998 9 1 0.000147795 0.000013593 0.000095746 10 6 -0.018065261 -0.000179619 -0.022337018 11 6 -0.029504966 -0.016067470 -0.019821085 12 1 -0.000190744 0.000024264 0.000216607 13 1 -0.000110419 0.000256016 0.000084373 14 1 -0.001163158 -0.000845306 -0.001251204 15 8 0.031617953 0.024876602 0.014689456 16 16 0.014605847 -0.007035785 0.033554817 17 8 0.006045269 0.004549598 0.002118763 18 1 0.001469729 0.000741360 -0.000194131 19 1 -0.000932670 -0.000172748 -0.001565014 ------------------------------------------------------------------- Cartesian Forces: Max 0.033554817 RMS 0.010138329 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 = 0.000007442 at pt 29 Maximum DWI gradient std dev = 0.002797757 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 3.18971 # 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 2.572189 -1.142121 -0.214573 2 6 0 1.459099 -1.377098 0.579510 3 6 0 0.547117 -0.331652 0.851740 4 6 0 0.799992 0.956040 0.333295 5 6 0 1.948174 1.186930 -0.453751 6 6 0 2.822782 0.144052 -0.732347 7 1 0 -1.140927 0.094397 2.163331 8 1 0 3.255580 -1.956826 -0.453186 9 1 0 1.258326 -2.375564 0.964053 10 6 0 -0.782056 -0.607706 1.405411 11 6 0 -0.333809 1.910105 0.392060 12 1 0 2.128394 2.178743 -0.865799 13 1 0 3.695703 0.308514 -1.360697 14 1 0 -0.199966 2.842355 -0.174204 15 8 0 -1.528757 1.265771 -0.331200 16 16 0 -1.981362 -0.282502 -0.188337 17 8 0 -1.750181 -1.354873 -1.131146 18 1 0 -0.729387 2.113991 1.399343 19 1 0 -0.932399 -1.623259 1.775673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387354 0.000000 3 C 2.427921 1.413782 0.000000 4 C 2.800557 2.436920 1.410986 0.000000 5 C 2.423032 2.807324 2.444046 1.411054 0.000000 6 C 1.408946 2.427859 2.813233 2.426231 1.389298 7 H 4.579371 3.381408 2.179743 2.803324 4.193482 8 H 1.089818 2.151718 3.417572 3.890148 3.404778 9 H 2.153318 1.088631 2.167028 3.421624 3.895822 10 C 3.763098 2.509353 1.466103 2.469334 3.759170 11 C 4.257806 3.749048 2.452103 1.482970 2.538863 12 H 3.413091 3.896266 3.428187 2.167368 1.089016 13 H 2.163383 3.407064 3.901061 3.416729 2.155927 14 H 4.854125 4.596125 3.418335 2.194460 2.726368 15 O 4.757027 4.091630 2.874084 2.441425 3.479983 16 S 4.634055 3.691138 2.734480 3.089016 4.203681 17 O 4.423602 3.636800 3.202561 3.740092 4.538442 18 H 4.909929 4.201107 2.812561 2.194610 3.385666 19 H 4.058905 2.685268 2.170454 3.425553 4.600565 6 7 8 9 10 6 C 0.000000 7 H 4.909013 0.000000 8 H 2.163084 5.512074 0.000000 9 H 3.416689 3.646284 2.484540 0.000000 10 C 4.257935 1.093700 4.645107 2.735558 0.000000 11 C 3.787783 2.661886 5.343343 4.607497 2.750851 12 H 2.154055 4.920223 4.306243 4.984686 4.625302 13 H 1.088054 5.988122 2.479727 4.306918 5.342390 14 H 4.090155 3.728370 5.920369 5.536147 3.838871 15 O 4.511658 2.783022 5.769740 4.764959 2.661447 16 S 4.853627 2.525614 5.504459 4.025480 2.020923 17 O 4.828852 3.650363 5.087202 3.805625 2.815963 18 H 4.587229 2.198136 5.990274 4.929156 2.722213 19 H 4.849220 1.773163 4.755865 2.454376 1.091350 11 12 13 14 15 11 C 0.000000 12 H 2.777917 0.000000 13 H 4.676987 2.489806 0.000000 14 H 1.098935 2.517925 4.796285 0.000000 15 O 1.538237 3.807108 5.410285 2.067836 0.000000 16 S 2.803359 4.838056 5.826902 3.596985 1.619386 17 O 3.871221 5.253589 5.698877 4.575547 2.748949 18 H 1.101214 3.647188 5.518966 1.812967 2.086444 19 H 3.841531 5.549870 5.915056 4.927493 3.625059 16 17 18 19 16 S 0.000000 17 O 1.446483 0.000000 18 H 3.135498 4.413435 0.000000 19 H 2.599094 3.031566 3.761632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461418 0.8459483 0.7071537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8158799763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= -0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 0.000009 -0.000004 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) = -0.559923793578E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002326275 0.001902580 0.000715878 2 6 -0.000479385 0.000668304 0.002412484 3 6 -0.001620533 -0.003916713 -0.007067881 4 6 -0.003660187 -0.004370426 -0.007846528 5 6 -0.002676552 0.001035144 0.003238538 6 6 0.000538340 -0.000776477 0.002722005 7 1 0.000275822 -0.000700537 -0.000184911 8 1 0.000004810 0.000010253 0.000079775 9 1 0.000184381 -0.000005685 0.000133264 10 6 -0.015929029 -0.000778123 -0.020720903 11 6 -0.022109609 -0.012264877 -0.016133437 12 1 -0.000154431 0.000046591 0.000238884 13 1 -0.000081063 0.000253338 0.000127173 14 1 -0.000776878 -0.000618398 -0.001052110 15 8 0.024252615 0.020190068 0.010453470 16 16 0.013379886 -0.006312241 0.032464755 17 8 0.006239191 0.005269161 0.002302394 18 1 0.001214738 0.000600430 -0.000332111 19 1 -0.000928391 -0.000232393 -0.001550738 ------------------------------------------------------------------- Cartesian Forces: Max 0.032464755 RMS 0.008631246 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 = 0.000007031 at pt 29 Maximum DWI gradient std dev = 0.003438361 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 3.45535 # 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 2.573942 -1.140736 -0.213799 2 6 0 1.458832 -1.376772 0.581262 3 6 0 0.545450 -0.334772 0.846098 4 6 0 0.796950 0.952685 0.327172 5 6 0 1.946256 1.187677 -0.451434 6 6 0 2.823199 0.143681 -0.730165 7 1 0 -1.139191 0.088039 2.161311 8 1 0 3.255941 -1.956563 -0.452177 9 1 0 1.260224 -2.375718 0.965522 10 6 0 -0.793746 -0.608633 1.389785 11 6 0 -0.348205 1.902122 0.380781 12 1 0 2.127160 2.179300 -0.863426 13 1 0 3.695168 0.310870 -1.359236 14 1 0 -0.205436 2.837452 -0.183055 15 8 0 -1.516738 1.276243 -0.326356 16 16 0 -1.977646 -0.284255 -0.178906 17 8 0 -1.746394 -1.351519 -1.129741 18 1 0 -0.719491 2.119285 1.396711 19 1 0 -0.940923 -1.625766 1.761276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389714 0.000000 3 C 2.426466 1.410733 0.000000 4 C 2.798707 2.434958 1.410703 0.000000 5 C 2.423214 2.807213 2.442068 1.407960 0.000000 6 C 1.406588 2.427574 2.810990 2.424486 1.391635 7 H 4.575849 3.375196 2.178662 2.803627 4.189943 8 H 1.089734 2.152615 3.415037 3.888154 3.406100 9 H 2.154491 1.088574 2.165785 3.420582 3.895662 10 C 3.767750 2.513534 1.471068 2.469246 3.758248 11 C 4.260452 3.749230 2.453331 1.488518 2.543141 12 H 3.412370 3.896080 3.427074 2.166002 1.088936 13 H 2.162483 3.408059 3.898855 3.414025 2.156754 14 H 4.853027 4.594960 3.418478 2.194870 2.724622 15 O 4.752696 4.088555 2.867515 2.425890 3.466383 16 S 4.631602 3.685218 2.723821 3.079696 4.199746 17 O 4.421389 3.633406 3.192219 3.728345 4.532469 18 H 4.905933 4.199103 2.815253 2.191909 3.374869 19 H 4.060844 2.685750 2.171065 3.424218 4.598625 6 7 8 9 10 6 C 0.000000 7 H 4.905534 0.000000 8 H 2.162305 5.507077 0.000000 9 H 3.415496 3.641044 2.483635 0.000000 10 C 4.259396 1.095416 4.648624 2.742514 0.000000 11 C 3.792641 2.662112 5.345384 4.607481 2.742350 12 H 2.155452 4.918481 4.306812 4.984457 4.623983 13 H 1.088123 5.984558 2.481316 4.307111 5.343496 14 H 4.090032 3.731919 5.919133 5.535750 3.833463 15 O 4.503422 2.782600 5.765876 4.766266 2.649644 16 S 4.851302 2.513608 5.501065 4.020912 1.991891 17 O 4.824568 3.643082 5.084144 3.805109 2.794177 18 H 4.580095 2.210593 5.986232 4.930542 2.728937 19 H 4.848385 1.771008 4.756308 2.457784 1.092807 11 12 13 14 15 11 C 0.000000 12 H 2.784297 0.000000 13 H 4.680663 2.489078 0.000000 14 H 1.101425 2.517354 4.793926 0.000000 15 O 1.502410 3.792354 5.400254 2.043874 0.000000 16 S 2.783626 4.836022 5.824789 3.589680 1.633810 17 O 3.850037 5.248050 5.694453 4.562702 2.757409 18 H 1.103235 3.635277 5.509521 1.809883 2.077327 19 H 3.834459 5.548038 5.914516 4.923584 3.620971 16 17 18 19 16 S 0.000000 17 O 1.447970 0.000000 18 H 3.137281 4.414066 0.000000 19 H 2.576577 3.013631 3.769264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536050 0.8489149 0.7082376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1445840919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= -0.000016 -0.000058 -0.000231 Rot= 1.000000 -0.000010 0.000022 -0.000004 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) = -0.598867205540E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=1.33D-02 Max=9.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-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 0.002053554 0.001547845 0.001223027 2 6 -0.000179950 0.000141810 0.001960687 3 6 -0.002574564 -0.003902894 -0.006993870 4 6 -0.003936279 -0.003957687 -0.007442201 5 6 -0.002109554 0.000822207 0.002552282 6 6 0.000517259 -0.000147161 0.002716467 7 1 0.000127157 -0.000694967 -0.000296525 8 1 0.000068215 0.000045226 0.000133435 9 1 0.000211858 -0.000020540 0.000172429 10 6 -0.013195887 -0.001474175 -0.018162344 11 6 -0.013699905 -0.007563233 -0.011734273 12 1 -0.000108383 0.000066447 0.000261140 13 1 -0.000034691 0.000239973 0.000180985 14 1 -0.000370335 -0.000372401 -0.000830334 15 8 0.015562209 0.014586927 0.005566423 16 16 0.011221021 -0.005384068 0.030166031 17 8 0.006364170 0.005898563 0.002369631 18 1 0.000938039 0.000467971 -0.000384310 19 1 -0.000853934 -0.000299845 -0.001458681 ------------------------------------------------------------------- Cartesian Forces: Max 0.030166031 RMS 0.006901765 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 = 0.000005831 at pt 33 Maximum DWI gradient std dev = 0.004455687 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 3.72062 # 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 2.575961 -1.139276 -0.212252 2 6 0 1.458756 -1.376888 0.583025 3 6 0 0.542416 -0.338772 0.838792 4 6 0 0.792887 0.948711 0.319730 5 6 0 1.944375 1.188390 -0.449180 6 6 0 2.823769 0.143795 -0.727341 7 1 0 -1.138400 0.079766 2.157897 8 1 0 3.257292 -1.955737 -0.450047 9 1 0 1.262970 -2.376081 0.967903 10 6 0 -0.805957 -0.610625 1.372463 11 6 0 -0.358532 1.896587 0.370552 12 1 0 2.126170 2.180239 -0.860073 13 1 0 3.695173 0.313717 -1.356580 14 1 0 -0.207812 2.833999 -0.191953 15 8 0 -1.507764 1.285584 -0.323757 16 16 0 -1.973825 -0.286151 -0.167671 17 8 0 -1.741339 -1.346682 -1.127915 18 1 0 -0.709830 2.124715 1.392846 19 1 0 -0.950644 -1.629892 1.744047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391787 0.000000 3 C 2.425037 1.408112 0.000000 4 C 2.796792 2.433334 1.410593 0.000000 5 C 2.423440 2.807476 2.440611 1.405202 0.000000 6 C 1.404634 2.427508 2.808953 2.422546 1.393516 7 H 4.571667 3.368572 2.177235 2.804245 4.186812 8 H 1.089665 2.153379 3.412658 3.886086 3.407240 9 H 2.155550 1.088508 2.164832 3.419845 3.895881 10 C 3.772024 2.517796 1.475405 2.469024 3.757548 11 C 4.262320 3.750109 2.455155 1.492253 2.544972 12 H 3.411915 3.896296 3.426344 2.164772 1.088874 13 H 2.161784 3.409072 3.896829 3.411231 2.157249 14 H 4.851465 4.594519 3.419320 2.194888 2.721416 15 O 4.750704 4.087939 2.862392 2.412583 3.455783 16 S 4.629294 3.679112 2.710573 3.068736 4.195928 17 O 4.418205 3.628889 3.177948 3.713059 4.524573 18 H 4.901673 4.197594 2.818486 2.189229 3.363713 19 H 4.062604 2.686483 2.171567 3.423123 4.597183 6 7 8 9 10 6 C 0.000000 7 H 4.901783 0.000000 8 H 2.161682 5.501523 0.000000 9 H 3.414633 3.635085 2.482859 0.000000 10 C 4.260662 1.097298 4.651974 2.749721 0.000000 11 C 3.795351 2.665265 5.346772 4.608881 2.736810 12 H 2.156703 4.917066 4.307419 4.984642 4.622824 13 H 1.088191 5.980778 2.482733 4.307417 5.344367 14 H 4.088316 3.738126 5.917359 5.536551 3.830223 15 O 4.497638 2.783709 5.764362 4.770025 2.639187 16 S 4.849227 2.498019 5.498349 4.016737 1.959901 17 O 4.818942 3.632472 5.081021 3.804995 2.769226 18 H 4.572260 2.225037 5.982007 4.932512 2.737104 19 H 4.847671 1.769026 4.756780 2.461562 1.094492 11 12 13 14 15 11 C 0.000000 12 H 2.787227 0.000000 13 H 4.681985 2.488413 0.000000 14 H 1.103571 2.514211 4.789726 0.000000 15 O 1.475169 3.780676 5.392755 2.026039 0.000000 16 S 2.768249 4.834507 5.823306 3.585349 1.646793 17 O 3.830973 5.241043 5.689014 4.550365 2.762255 18 H 1.104780 3.622378 5.499374 1.807400 2.070644 19 H 3.830553 5.546649 5.913976 4.922013 3.617485 16 17 18 19 16 S 0.000000 17 O 1.449429 0.000000 18 H 3.137701 4.412351 0.000000 19 H 2.550923 2.992252 3.778677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616211 0.8519847 0.7092032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4700143937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000021 -0.000065 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 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) = -0.628493353307E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-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=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-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 0.001788222 0.001220007 0.001698323 2 6 0.000024750 -0.000341849 0.001391729 3 6 -0.003159174 -0.003707227 -0.006827272 4 6 -0.003757887 -0.003539088 -0.006687322 5 6 -0.001480908 0.000532977 0.001759995 6 6 0.000581974 0.000343828 0.002630440 7 1 0.000044300 -0.000688294 -0.000304798 8 1 0.000142713 0.000084125 0.000205236 9 1 0.000222184 -0.000029726 0.000201183 10 6 -0.009902383 -0.002220992 -0.014519574 11 6 -0.006241544 -0.003139442 -0.007686461 12 1 -0.000054941 0.000077895 0.000273319 13 1 0.000030655 0.000212638 0.000241676 14 1 -0.000030944 -0.000163527 -0.000619303 15 8 0.007449351 0.009266272 0.001211714 16 16 0.007975930 -0.004217848 0.026435443 17 8 0.006388417 0.006316377 0.002232721 18 1 0.000669462 0.000364333 -0.000366214 19 1 -0.000690178 -0.000370457 -0.001270836 ------------------------------------------------------------------- Cartesian Forces: Max 0.026435443 RMS 0.005296490 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 = 0.000003857 at pt 33 Maximum DWI gradient std dev = 0.004966852 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 3.98525 # 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 2.578359 -1.137749 -0.209597 2 6 0 1.458861 -1.377652 0.584518 3 6 0 0.537915 -0.343724 0.829414 4 6 0 0.787959 0.944051 0.311017 5 6 0 1.942728 1.188918 -0.447276 6 6 0 2.824718 0.144459 -0.723737 7 1 0 -1.137892 0.068863 2.154247 8 1 0 3.260368 -1.954028 -0.445888 9 1 0 1.266613 -2.376703 0.971334 10 6 0 -0.817469 -0.614298 1.355028 11 6 0 -0.363798 1.894339 0.361662 12 1 0 2.125735 2.181564 -0.855596 13 1 0 3.696385 0.316963 -1.352021 14 1 0 -0.206547 2.832297 -0.200893 15 8 0 -1.503044 1.293209 -0.323998 16 16 0 -1.970659 -0.288002 -0.154946 17 8 0 -1.734629 -1.339931 -1.125761 18 1 0 -0.700881 2.130445 1.387824 19 1 0 -0.960180 -1.636426 1.724882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393359 0.000000 3 C 2.423517 1.406102 0.000000 4 C 2.794720 2.432121 1.410539 0.000000 5 C 2.423613 2.808204 2.439760 1.403019 0.000000 6 C 1.403243 2.427740 2.807146 2.420423 1.394715 7 H 4.566639 3.361484 2.175716 2.805771 4.184814 8 H 1.089624 2.153921 3.410458 3.883886 3.407974 9 H 2.156451 1.088434 2.164289 3.419434 3.896568 10 C 3.775407 2.521521 1.478697 2.468969 3.757470 11 C 4.263354 3.752023 2.457805 1.494041 2.544025 12 H 3.411748 3.897008 3.426005 2.163809 1.088835 13 H 2.161319 3.410047 3.895009 3.408501 2.157355 14 H 4.849438 4.595011 3.420945 2.194668 2.716760 15 O 4.751894 4.090450 2.859269 2.402884 3.449554 16 S 4.628026 3.673656 2.695369 3.056967 4.193012 17 O 4.413854 3.622824 3.159049 3.693827 4.514242 18 H 4.897577 4.197205 2.822756 2.187165 3.353019 19 H 4.063514 2.686847 2.171918 3.422552 4.596489 6 7 8 9 10 6 C 0.000000 7 H 4.898039 0.000000 8 H 2.161167 5.495223 0.000000 9 H 3.414266 3.627908 2.482383 0.000000 10 C 4.261749 1.099150 4.654774 2.756209 0.000000 11 C 3.795630 2.673003 5.347583 4.612130 2.736029 12 H 2.157721 4.916698 4.307943 4.985334 4.622354 13 H 1.088256 5.977098 2.483664 4.307853 5.345113 14 H 4.084900 3.748420 5.915102 5.538772 3.830553 15 O 4.495436 2.788199 5.766238 4.776729 2.632057 16 S 4.848318 2.480569 5.497630 4.013864 1.927781 17 O 4.811724 3.619288 5.078320 3.805280 2.742634 18 H 4.564283 2.242432 5.978036 4.935471 2.747414 19 H 4.846931 1.767469 4.756693 2.464640 1.096313 11 12 13 14 15 11 C 0.000000 12 H 2.786035 0.000000 13 H 4.680803 2.487994 0.000000 14 H 1.104971 2.508313 4.783815 0.000000 15 O 1.459235 3.773568 5.389244 2.016148 0.000000 16 S 2.758894 4.834265 5.823604 3.584755 1.657550 17 O 3.814722 5.232239 5.682641 4.538491 2.762224 18 H 1.105613 3.609059 5.489209 1.805819 2.067550 19 H 3.831493 5.546060 5.913261 4.924028 3.615988 16 17 18 19 16 S 0.000000 17 O 1.450774 0.000000 18 H 3.137095 4.407976 0.000000 19 H 2.524493 2.968812 3.790799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697547 0.8548711 0.7099034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7586954482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000099 -0.000081 -0.000221 Rot= 1.000000 -0.000036 0.000059 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650603215093E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 0.001629951 0.000944758 0.002038936 2 6 0.000105794 -0.000696430 0.000753102 3 6 -0.003162603 -0.003341858 -0.006419634 4 6 -0.003232975 -0.003035812 -0.005718117 5 6 -0.000905232 0.000224973 0.001006580 6 6 0.000770556 0.000574977 0.002474302 7 1 0.000059288 -0.000675034 -0.000195315 8 1 0.000216005 0.000115150 0.000285580 9 1 0.000207269 -0.000033991 0.000198100 10 6 -0.006421251 -0.002869480 -0.010104621 11 6 -0.001848655 -0.000444305 -0.005149711 12 1 -0.000005389 0.000072342 0.000258936 13 1 0.000106010 0.000174393 0.000297818 14 1 0.000146989 -0.000050353 -0.000473445 15 8 0.002106412 0.005550359 -0.001277650 16 16 0.003988945 -0.002809362 0.021515067 17 8 0.006241102 0.006428431 0.001838789 18 1 0.000450033 0.000295948 -0.000326443 19 1 -0.000452247 -0.000424708 -0.001002272 ------------------------------------------------------------------- Cartesian Forces: Max 0.021515067 RMS 0.004026982 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 = 0.000002013 at pt 33 Maximum DWI gradient std dev = 0.004007611 at pt 35 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 = 0.26443 NET REACTION COORDINATE UP TO THIS POINT = 4.24968 # 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 2.581395 -1.136208 -0.205665 2 6 0 1.459089 -1.379163 0.585305 3 6 0 0.532497 -0.349436 0.818184 4 6 0 0.782551 0.938912 0.301335 5 6 0 1.941479 1.189079 -0.446013 6 6 0 2.826418 0.145517 -0.719300 7 1 0 -1.135948 0.054981 2.152674 8 1 0 3.265874 -1.951320 -0.438783 9 1 0 1.270803 -2.377652 0.975280 10 6 0 -0.826501 -0.620058 1.340259 11 6 0 -0.365505 1.894505 0.353259 12 1 0 2.126064 2.182997 -0.850442 13 1 0 3.699575 0.320391 -1.344955 14 1 0 -0.202827 2.831610 -0.210555 15 8 0 -1.502171 1.299289 -0.326393 16 16 0 -1.969252 -0.289415 -0.141762 17 8 0 -1.726167 -1.331082 -1.123627 18 1 0 -0.692950 2.136585 1.381473 19 1 0 -0.967252 -1.645800 1.705941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394357 0.000000 3 C 2.421830 1.404687 0.000000 4 C 2.792670 2.431423 1.410497 0.000000 5 C 2.423678 2.809304 2.439356 1.401509 0.000000 6 C 1.402382 2.428217 2.805515 2.418381 1.395287 7 H 4.560628 3.353749 2.174425 2.808812 4.184485 8 H 1.089617 2.154203 3.408423 3.881766 3.408252 9 H 2.157189 1.088353 2.164124 3.419384 3.897621 10 C 3.777571 2.523909 1.480767 2.469574 3.758385 11 C 4.264016 3.754983 2.461267 1.494619 2.541385 12 H 3.411771 3.898104 3.425929 2.163184 1.088810 13 H 2.161016 3.410889 3.893356 3.406152 2.157224 14 H 4.847214 4.596300 3.423165 2.194381 2.711346 15 O 4.756230 4.095652 2.858011 2.396637 3.447490 16 S 4.629203 3.670109 2.680270 3.045905 4.191936 17 O 4.408595 3.615054 3.136211 3.671110 4.501333 18 H 4.894028 4.198291 2.828307 2.185915 3.343305 19 H 4.062858 2.685899 2.172077 3.422785 4.596538 6 7 8 9 10 6 C 0.000000 7 H 4.894566 0.000000 8 H 2.160680 5.487889 0.000000 9 H 3.414370 3.618896 2.482265 0.000000 10 C 4.262829 1.100660 4.656692 2.760621 0.000000 11 C 3.794432 2.686136 5.348328 4.616897 2.740385 12 H 2.158476 4.918117 4.308272 4.986407 4.623194 13 H 1.088314 5.973787 2.483932 4.308348 5.346043 14 H 4.080471 3.763673 5.912731 5.542039 3.835101 15 O 4.496916 2.797891 5.771771 4.785774 2.630238 16 S 4.849863 2.465246 5.500608 4.013287 1.900418 17 O 4.803109 3.606061 5.076827 3.805595 2.717662 18 H 4.556704 2.263642 5.974663 4.939601 2.760184 19 H 4.845879 1.766546 4.755264 2.465434 1.098035 11 12 13 14 15 11 C 0.000000 12 H 2.782093 0.000000 13 H 4.678316 2.487927 0.000000 14 H 1.105675 2.500777 4.777219 0.000000 15 O 1.451971 3.770896 5.390164 2.012392 0.000000 16 S 2.754370 4.835975 5.827103 3.586891 1.666203 17 O 3.799606 5.221404 5.675828 4.525734 2.757645 18 H 1.105914 3.595892 5.479621 1.804947 2.067054 19 H 3.837396 5.546475 5.912119 4.929959 3.618020 16 17 18 19 16 S 0.000000 17 O 1.451970 0.000000 18 H 3.136027 4.400884 0.000000 19 H 2.501557 2.946430 3.806174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775340 0.8571805 0.7102223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9854331314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000217 -0.000118 -0.000150 Rot= 1.000000 -0.000039 0.000073 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667366903032E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001640742 0.000709415 0.002173856 2 6 0.000129315 -0.000873060 0.000137246 3 6 -0.002628989 -0.002853885 -0.005643622 4 6 -0.002607997 -0.002491966 -0.004784417 5 6 -0.000496304 -0.000047848 0.000425215 6 6 0.001046445 0.000568478 0.002307549 7 1 0.000146231 -0.000644563 -0.000032324 8 1 0.000270057 0.000128295 0.000349427 9 1 0.000168562 -0.000037570 0.000149631 10 6 -0.003423050 -0.003192919 -0.005884381 11 6 -0.000363270 0.000373205 -0.004051424 12 1 0.000024168 0.000047779 0.000209214 13 1 0.000171200 0.000138338 0.000337858 14 1 0.000167707 -0.000030440 -0.000412277 15 8 -0.000423930 0.003443926 -0.001911232 16 16 0.000243527 -0.001342455 0.016380044 17 8 0.005843061 0.006293205 0.001271356 18 1 0.000303452 0.000245230 -0.000302105 19 1 -0.000210927 -0.000433164 -0.000719616 ------------------------------------------------------------------- Cartesian Forces: Max 0.016380044 RMS 0.003064366 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 = 0.000001030 at pt 33 Maximum DWI gradient std dev = 0.003715561 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 4.51429 # 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 2.585477 -1.134755 -0.200547 2 6 0 1.459469 -1.381333 0.584996 3 6 0 0.527131 -0.355538 0.806043 4 6 0 0.777027 0.933538 0.290950 5 6 0 1.940635 1.188700 -0.445548 6 6 0 2.829277 0.146710 -0.713968 7 1 0 -1.130943 0.038546 2.154930 8 1 0 3.274127 -1.947842 -0.428457 9 1 0 1.274902 -2.379061 0.978456 10 6 0 -0.832023 -0.627640 1.330089 11 6 0 -0.366035 1.895303 0.344225 12 1 0 2.126947 2.184013 -0.845672 13 1 0 3.705240 0.323945 -1.335101 14 1 0 -0.198746 2.830554 -0.222050 15 8 0 -1.504096 1.304179 -0.329615 16 16 0 -1.970308 -0.290017 -0.129121 17 8 0 -1.716284 -1.320122 -1.121955 18 1 0 -0.685901 2.142992 1.373584 19 1 0 -0.970443 -1.657527 1.689110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394910 0.000000 3 C 2.420163 1.403699 0.000000 4 C 2.791038 2.431218 1.410492 0.000000 5 C 2.423693 2.810447 2.439087 1.400542 0.000000 6 C 1.401853 2.428703 2.804026 2.416751 1.395520 7 H 4.553755 3.345293 2.173478 2.813500 4.185681 8 H 1.089629 2.154299 3.406671 3.880129 3.408282 9 H 2.157766 1.088272 2.164147 3.419628 3.898706 10 C 3.778799 2.524709 1.481878 2.471059 3.760267 11 C 4.264909 3.758561 2.465219 1.494798 2.538455 12 H 3.411840 3.899235 3.425915 2.162841 1.088788 13 H 2.160761 3.411486 3.891860 3.404420 2.157067 14 H 4.845208 4.597934 3.425647 2.194077 2.706028 15 O 4.763367 4.102586 2.858367 2.392906 3.448616 16 S 4.633989 3.669373 2.667588 3.036675 4.193114 17 O 4.403238 3.605944 3.111351 3.645804 4.486064 18 H 4.891158 4.200637 2.834820 2.185185 3.334457 19 H 4.060623 2.683248 2.172029 3.423759 4.596971 6 7 8 9 10 6 C 0.000000 7 H 4.891382 0.000000 8 H 2.160221 5.479440 0.000000 9 H 3.414660 3.607909 2.482389 0.000000 10 C 4.264142 1.101598 4.657885 2.762292 0.000000 11 C 3.793068 2.703938 5.349540 4.622241 2.748511 12 H 2.158985 4.921432 4.308400 4.987491 4.625455 13 H 1.088361 5.970799 2.483722 4.308751 5.347477 14 H 4.076018 3.783429 5.910712 5.545534 3.843082 15 O 4.501732 2.813189 5.780729 4.795846 2.634051 16 S 4.854770 2.455479 5.508365 4.015248 1.881216 17 O 4.793765 3.595355 5.077320 3.805296 2.697030 18 H 4.549669 2.288505 5.971942 4.944678 2.774823 19 H 4.844371 1.766186 4.752341 2.463172 1.099420 11 12 13 14 15 11 C 0.000000 12 H 2.777439 0.000000 13 H 4.675957 2.488052 0.000000 14 H 1.106051 2.493144 4.771067 0.000000 15 O 1.448680 3.771591 5.395280 2.011301 0.000000 16 S 2.751976 4.839604 5.834653 3.589573 1.673025 17 O 3.783096 5.208236 5.669331 4.510085 2.749506 18 H 1.106004 3.583141 5.470652 1.804469 2.067350 19 H 3.846638 5.547646 5.910507 4.938717 3.623774 16 17 18 19 16 S 0.000000 17 O 1.453053 0.000000 18 H 3.134861 4.391192 0.000000 19 H 2.485111 2.927834 3.824195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849405 0.8585895 0.7101166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1454834302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000346 -0.000174 -0.000072 Rot= 1.000000 -0.000029 0.000079 -0.000027 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) = -0.680453875758E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.30D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-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 0.001764371 0.000501942 0.002126663 2 6 0.000188189 -0.000897363 -0.000351941 3 6 -0.001879909 -0.002337468 -0.004585746 4 6 -0.002041931 -0.002036148 -0.004015790 5 6 -0.000255318 -0.000277223 0.000020228 6 6 0.001327078 0.000466218 0.002178811 7 1 0.000228444 -0.000583452 0.000086635 8 1 0.000293873 0.000125276 0.000374885 9 1 0.000120597 -0.000045308 0.000070460 10 6 -0.001411379 -0.003061086 -0.002855442 11 6 -0.000181359 0.000243006 -0.003579387 12 1 0.000027865 0.000013945 0.000134487 13 1 0.000212666 0.000115301 0.000358827 14 1 0.000114567 -0.000058404 -0.000396384 15 8 -0.001560074 0.002159951 -0.001619011 16 16 -0.002298133 -0.000182995 0.012132137 17 8 0.005176020 0.006041971 0.000700370 18 1 0.000217797 0.000197617 -0.000287447 19 1 -0.000043364 -0.000385779 -0.000492354 ------------------------------------------------------------------- Cartesian Forces: Max 0.012132137 RMS 0.002406958 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 = 0.000000384 at pt 33 Maximum DWI gradient std dev = 0.003717547 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 4.77894 # 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 2.590823 -1.133509 -0.194610 2 6 0 1.460152 -1.383907 0.583515 3 6 0 0.522667 -0.361580 0.794348 4 6 0 0.771758 0.928102 0.280263 5 6 0 1.940122 1.187657 -0.445948 6 6 0 2.833493 0.147871 -0.707786 7 1 0 -1.122990 0.021280 2.160463 8 1 0 3.284672 -1.944052 -0.415758 9 1 0 1.278355 -2.381052 0.979561 10 6 0 -0.834373 -0.635929 1.324322 11 6 0 -0.366692 1.895486 0.334306 12 1 0 2.127806 2.184108 -0.842534 13 1 0 3.713302 0.327709 -1.322767 14 1 0 -0.195785 2.828145 -0.235704 15 8 0 -1.508245 1.307860 -0.332534 16 16 0 -1.973569 -0.289781 -0.117594 17 8 0 -1.705907 -1.307401 -1.121079 18 1 0 -0.679471 2.149222 1.364428 19 1 0 -0.970303 -1.669977 1.675196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395205 0.000000 3 C 2.418922 1.403026 0.000000 4 C 2.790115 2.431302 1.410535 0.000000 5 C 2.423716 2.811247 2.438780 1.399938 0.000000 6 C 1.401489 2.428964 2.802830 2.415730 1.395646 7 H 4.546682 3.336755 2.172795 2.819139 4.187656 8 H 1.089638 2.154340 3.405473 3.879233 3.408274 9 H 2.158151 1.088210 2.164171 3.419964 3.899448 10 C 3.779777 2.524502 1.482464 2.473037 3.762598 11 C 4.266317 3.762164 2.469199 1.494932 2.535983 12 H 3.411859 3.900014 3.425840 2.162659 1.088770 13 H 2.160522 3.411777 3.890687 3.403360 2.156964 14 H 4.843715 4.599416 3.428049 2.193747 2.701388 15 O 4.773015 4.110491 2.860331 2.391265 3.452324 16 S 4.642358 3.671390 2.658569 3.029579 4.196143 17 O 4.398917 3.596584 3.087067 3.619400 4.469300 18 H 4.888941 4.203666 2.841523 2.184631 3.326309 19 H 4.057782 2.679685 2.171809 3.425000 4.597379 6 7 8 9 10 6 C 0.000000 7 H 4.888418 0.000000 8 H 2.159857 5.470551 0.000000 9 H 3.414827 3.596135 2.482577 0.000000 10 C 4.265799 1.101977 4.658927 2.761872 0.000000 11 C 3.792268 2.723872 5.351365 4.627236 2.758064 12 H 2.159263 4.925798 4.308385 4.988215 4.628432 13 H 1.088397 5.967957 2.483402 4.308952 5.349489 14 H 4.072254 3.805234 5.909303 5.548485 3.852438 15 O 4.509664 2.831738 5.792574 4.805705 2.641513 16 S 4.862891 2.451486 5.520382 4.018977 1.869949 17 O 4.784848 3.587994 5.080224 3.804108 2.681498 18 H 4.543169 2.314847 5.969789 4.950211 2.789743 19 H 4.842730 1.766111 4.748896 2.458861 1.100384 11 12 13 14 15 11 C 0.000000 12 H 2.773225 0.000000 13 H 4.674416 2.488100 0.000000 14 H 1.106333 2.486383 4.766010 0.000000 15 O 1.446762 3.774755 5.404240 2.010769 0.000000 16 S 2.749847 4.844269 5.845874 3.591089 1.677851 17 O 3.764323 5.192839 5.664105 4.490779 2.738698 18 H 1.106058 3.571093 5.462177 1.804248 2.067470 19 H 3.856793 5.548983 5.908865 4.948182 3.631511 16 17 18 19 16 S 0.000000 17 O 1.454021 0.000000 18 H 3.133658 4.379447 0.000000 19 H 2.474991 2.914057 3.842842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922987 0.8589761 0.7096144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2486828671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000437 -0.000220 -0.000030 Rot= 1.000000 -0.000009 0.000078 -0.000036 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) = -0.691177083373E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-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=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-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 0.001878227 0.000344942 0.001985450 2 6 0.000290581 -0.000837387 -0.000639880 3 6 -0.001221813 -0.001892826 -0.003542142 4 6 -0.001582972 -0.001719791 -0.003412248 5 6 -0.000122216 -0.000457959 -0.000257137 6 6 0.001545140 0.000374474 0.002083234 7 1 0.000257656 -0.000489368 0.000126448 8 1 0.000290527 0.000113653 0.000364163 9 1 0.000081497 -0.000055788 -0.000004698 10 6 -0.000374857 -0.002594626 -0.001253467 11 6 -0.000277202 -0.000087586 -0.003259108 12 1 0.000015117 -0.000016406 0.000056964 13 1 0.000231254 0.000103997 0.000364313 14 1 0.000056150 -0.000093303 -0.000386086 15 8 -0.002172797 0.001306126 -0.001055835 16 16 -0.003430150 0.000421464 0.009209612 17 8 0.004332038 0.005732174 0.000231945 18 1 0.000172070 0.000155902 -0.000271912 19 1 0.000031751 -0.000307691 -0.000339616 ------------------------------------------------------------------- Cartesian Forces: Max 0.009209612 RMS 0.001995891 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 = 0.000000081 at pt 32 Maximum DWI gradient std dev = 0.003866020 at pt 36 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 = 0.26504 NET REACTION COORDINATE UP TO THIS POINT = 5.04397 # 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 2.597322 -1.132477 -0.188185 2 6 0 1.461274 -1.386647 0.581176 3 6 0 0.519368 -0.367332 0.783825 4 6 0 0.766958 0.922642 0.269571 5 6 0 1.939856 1.185952 -0.447181 6 6 0 2.838998 0.148975 -0.700869 7 1 0 -1.113435 0.005117 2.167246 8 1 0 3.296674 -1.940290 -0.401827 9 1 0 1.281118 -2.383613 0.978323 10 6 0 -0.834724 -0.643801 1.321256 11 6 0 -0.367748 1.894697 0.323741 12 1 0 2.128164 2.183108 -0.841681 13 1 0 3.723326 0.331767 -1.308499 14 1 0 -0.194264 2.824178 -0.251155 15 8 0 -1.514266 1.310434 -0.334462 16 16 0 -1.978167 -0.289055 -0.107127 17 8 0 -1.696002 -1.293423 -1.121131 18 1 0 -0.673240 2.155081 1.354474 19 1 0 -0.968465 -1.681542 1.663972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395395 0.000000 3 C 2.418293 1.402588 0.000000 4 C 2.789854 2.431457 1.410599 0.000000 5 C 2.423727 2.811551 2.438412 1.399555 0.000000 6 C 1.401203 2.428970 2.802065 2.415297 1.395756 7 H 4.540033 3.328926 2.172238 2.824695 4.189533 8 H 1.089632 2.154417 3.404907 3.878997 3.408284 9 H 2.158350 1.088175 2.164135 3.420236 3.899717 10 C 3.781026 2.524112 1.482846 2.474908 3.764792 11 C 4.268196 3.765476 2.472940 1.495120 2.534103 12 H 3.411784 3.900310 3.425674 2.162531 1.088766 13 H 2.160323 3.411847 3.889975 3.402874 2.156911 14 H 4.842730 4.600502 3.430188 2.193386 2.697532 15 O 4.784806 4.119038 2.863762 2.391490 3.458202 16 S 4.653283 3.675354 2.652849 3.024207 4.200261 17 O 4.396467 3.588165 3.065023 3.593212 4.452075 18 H 4.887168 4.206896 2.847898 2.184054 3.318651 19 H 4.055465 2.676385 2.171509 3.426050 4.597588 6 7 8 9 10 6 C 0.000000 7 H 4.885540 0.000000 8 H 2.159611 5.462033 0.000000 9 H 3.414773 3.585172 2.482703 0.000000 10 C 4.267753 1.102032 4.660295 2.760677 0.000000 11 C 3.792175 2.743187 5.353650 4.631542 2.767143 12 H 2.159355 4.930036 4.308283 4.988471 4.631244 13 H 1.088423 5.965045 2.483209 4.308970 5.351931 14 H 4.069352 3.826309 5.908426 5.550626 3.861288 15 O 4.520414 2.850098 5.806625 4.814931 2.649946 16 S 4.873344 2.450933 5.535104 4.023471 1.863756 17 O 4.777379 3.583157 5.085533 3.802560 2.670031 18 H 4.537038 2.340238 5.967988 4.955881 2.803734 19 H 4.841491 1.766104 4.746144 2.454311 1.101021 11 12 13 14 15 11 C 0.000000 12 H 2.769651 0.000000 13 H 4.673740 2.487957 0.000000 14 H 1.106587 2.480597 4.762100 0.000000 15 O 1.445371 3.779700 5.416541 2.010166 0.000000 16 S 2.747339 4.849033 5.859671 3.590999 1.680848 17 O 3.743798 5.175771 5.660871 4.468413 2.726160 18 H 1.106136 3.559740 5.453962 1.804204 2.067186 19 H 3.866079 5.550039 5.907783 4.956673 3.639170 16 17 18 19 16 S 0.000000 17 O 1.454847 0.000000 18 H 3.132557 4.366560 0.000000 19 H 2.468869 2.904608 3.860392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999649 0.8584707 0.7087891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3128726799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 0.000076 -0.000040 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) = -0.700353157855E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-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=1.30D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 0.001910515 0.000248828 0.001831469 2 6 0.000391648 -0.000748334 -0.000736381 3 6 -0.000751893 -0.001553317 -0.002729538 4 6 -0.001228724 -0.001498835 -0.002945741 5 6 -0.000041527 -0.000576346 -0.000442043 6 6 0.001666287 0.000316783 0.001992584 7 1 0.000245514 -0.000381817 0.000115874 8 1 0.000272320 0.000099664 0.000336686 9 1 0.000058221 -0.000061933 -0.000052776 10 6 0.000067907 -0.002037287 -0.000584226 11 6 -0.000343306 -0.000334140 -0.002966774 12 1 0.000000029 -0.000038107 -0.000005873 13 1 0.000233488 0.000097330 0.000359058 14 1 0.000015941 -0.000118167 -0.000369858 15 8 -0.002502363 0.000783624 -0.000467571 16 16 -0.003638013 0.000550205 0.007292866 17 8 0.003441916 0.005356532 -0.000134917 18 1 0.000151367 0.000126390 -0.000254843 19 1 0.000050672 -0.000231073 -0.000237995 ------------------------------------------------------------------- Cartesian Forces: Max 0.007292866 RMS 0.001713992 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004234963 at pt 36 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 5.30938 # 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 2.604718 -1.131578 -0.181388 2 6 0 1.462876 -1.389415 0.578418 3 6 0 0.517089 -0.372782 0.774411 4 6 0 0.762663 0.917153 0.258916 5 6 0 1.939796 1.183692 -0.449155 6 6 0 2.845573 0.150052 -0.693335 7 1 0 -1.103367 -0.008847 2.173685 8 1 0 3.309510 -1.936652 -0.387262 9 1 0 1.283492 -2.386578 0.975383 10 6 0 -0.834015 -0.650738 1.319414 11 6 0 -0.369059 1.893096 0.312763 12 1 0 2.127941 2.181122 -0.843078 13 1 0 3.734836 0.336106 -1.292747 14 1 0 -0.193885 2.818880 -0.268013 15 8 0 -1.521803 1.312227 -0.335023 16 16 0 -1.983373 -0.288248 -0.097473 17 8 0 -1.687206 -1.278638 -1.122154 18 1 0 -0.666688 2.160769 1.344055 19 1 0 -0.966072 -1.691475 1.655023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395560 0.000000 3 C 2.418165 1.402309 0.000000 4 C 2.790042 2.431591 1.410665 0.000000 5 C 2.423695 2.811448 2.437996 1.399303 0.000000 6 C 1.400956 2.428820 2.801691 2.415314 1.395875 7 H 4.533960 3.322115 2.171703 2.829467 4.190737 8 H 1.089615 2.154545 3.404819 3.879199 3.408298 9 H 2.158421 1.088161 2.164056 3.420414 3.899599 10 C 3.782658 2.523970 1.483161 2.476352 3.766563 11 C 4.270385 3.768479 2.476404 1.495378 2.532702 12 H 3.411617 3.900217 3.425426 2.162404 1.088779 13 H 2.160181 3.411816 3.889675 3.402806 2.156901 14 H 4.842086 4.601200 3.432031 2.192989 2.694298 15 O 4.798329 4.128141 2.868306 2.393247 3.465864 16 S 4.665707 3.680493 2.649459 3.020052 4.204943 17 O 4.396280 3.581512 3.045726 3.568012 4.435216 18 H 4.885552 4.210112 2.853892 2.183381 3.311199 19 H 4.054187 2.673969 2.171219 3.426745 4.597632 6 7 8 9 10 6 C 0.000000 7 H 4.882538 0.000000 8 H 2.159456 5.454206 0.000000 9 H 3.414558 3.575840 2.482737 0.000000 10 C 4.269870 1.101978 4.662094 2.759590 0.000000 11 C 3.792663 2.760367 5.356199 4.635256 2.774999 12 H 2.159321 4.933373 4.308125 4.988365 4.633463 13 H 1.088440 5.961825 2.483190 4.308887 5.354591 14 H 4.067166 3.845137 5.907882 5.552069 3.868841 15 O 4.533543 2.865997 5.822330 4.823692 2.657714 16 S 4.885271 2.451660 5.551200 4.028203 1.860105 17 O 4.771910 3.579915 5.093154 3.801610 2.661474 18 H 4.530995 2.363516 5.966278 4.961601 2.816589 19 H 4.840934 1.766097 4.744644 2.450637 1.101456 11 12 13 14 15 11 C 0.000000 12 H 2.766574 0.000000 13 H 4.673739 2.487650 0.000000 14 H 1.106825 2.475542 4.759107 0.000000 15 O 1.444249 3.785991 5.431602 2.009443 0.000000 16 S 2.744552 4.853516 5.875067 3.589651 1.682557 17 O 3.722418 5.157826 5.659951 4.444009 2.712843 18 H 1.106253 3.548791 5.445690 1.804277 2.066530 19 H 3.873917 5.550714 5.907535 4.963631 3.645729 16 17 18 19 16 S 0.000000 17 O 1.455527 0.000000 18 H 3.131987 4.353523 0.000000 19 H 2.464789 2.898823 3.876353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080305 0.8572764 0.7077023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3508318221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000494 -0.000226 -0.000048 Rot= 1.000000 0.000043 0.000074 -0.000040 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) = -0.708381874559E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001863434 0.000197992 0.001701244 2 6 0.000466149 -0.000652101 -0.000702956 3 6 -0.000443982 -0.001297081 -0.002170399 4 6 -0.000959920 -0.001323712 -0.002591306 5 6 0.000019272 -0.000631401 -0.000556888 6 6 0.001688514 0.000280272 0.001887905 7 1 0.000218100 -0.000282936 0.000088049 8 1 0.000249010 0.000087314 0.000308048 9 1 0.000047575 -0.000060699 -0.000071929 10 6 0.000242100 -0.001546923 -0.000343953 11 6 -0.000342642 -0.000454957 -0.002687138 12 1 -0.000009378 -0.000051561 -0.000048220 13 1 0.000224281 0.000090588 0.000345943 14 1 -0.000007558 -0.000131845 -0.000349213 15 8 -0.002623931 0.000500675 0.000076377 16 16 -0.003422041 0.000420271 0.005941036 17 8 0.002595588 0.004916619 -0.000422441 18 1 0.000145761 0.000109081 -0.000238346 19 1 0.000049667 -0.000169596 -0.000165813 ------------------------------------------------------------------- Cartesian Forces: Max 0.005941036 RMS 0.001492876 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004565346 at pt 36 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 5.57495 # 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 2.612764 -1.130728 -0.174198 2 6 0 1.464941 -1.392120 0.575623 3 6 0 0.515588 -0.377957 0.765763 4 6 0 0.758832 0.911659 0.248209 5 6 0 1.939950 1.181032 -0.451762 6 6 0 2.852946 0.151117 -0.685312 7 1 0 -1.093303 -0.020345 2.179041 8 1 0 3.322848 -1.933101 -0.372165 9 1 0 1.285810 -2.389695 0.971657 10 6 0 -0.832732 -0.656690 1.317988 11 6 0 -0.370404 1.890980 0.301527 12 1 0 2.127334 2.178371 -0.846350 13 1 0 3.747386 0.340623 -1.275892 14 1 0 -0.194286 2.812558 -0.286041 15 8 0 -1.530499 1.313571 -0.333986 16 16 0 -1.988763 -0.287634 -0.088489 17 8 0 -1.679889 -1.263430 -1.124146 18 1 0 -0.659346 2.166624 1.333353 19 1 0 -0.963544 -1.699696 1.648012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395727 0.000000 3 C 2.418333 1.402123 0.000000 4 C 2.790490 2.431704 1.410723 0.000000 5 C 2.423624 2.811096 2.437544 1.399128 0.000000 6 C 1.400732 2.428599 2.801567 2.415615 1.396005 7 H 4.528313 3.316222 2.171122 2.833222 4.191069 8 H 1.089593 2.154711 3.405005 3.879651 3.408308 9 H 2.158423 1.088158 2.163960 3.420529 3.899245 10 C 3.784544 2.524136 1.483446 2.477341 3.767891 11 C 4.272742 3.771255 2.479632 1.495690 2.531641 12 H 3.411387 3.899894 3.425120 2.162271 1.088805 13 H 2.160086 3.411753 3.889631 3.403001 2.156920 14 H 4.841646 4.601610 3.433599 2.192550 2.691524 15 O 4.813186 4.137731 2.873533 2.396147 3.474975 16 S 4.678910 3.686327 2.647580 3.016778 4.209956 17 O 4.398508 3.577112 3.029180 3.544253 4.419358 18 H 4.883845 4.213242 2.859637 2.182592 3.303690 19 H 4.053906 2.672482 2.170988 3.427127 4.597599 6 7 8 9 10 6 C 0.000000 7 H 4.879221 0.000000 8 H 2.159360 5.446987 0.000000 9 H 3.414262 3.568161 2.482712 0.000000 10 C 4.272000 1.101928 4.664192 2.758890 0.000000 11 C 3.793541 2.775033 5.358877 4.638567 2.781648 12 H 2.159213 4.935569 4.307935 4.988039 4.635074 13 H 1.088449 5.958115 2.483300 4.308767 5.357269 14 H 4.065502 3.861373 5.907531 5.553011 3.875075 15 O 4.548551 2.878503 5.839291 4.832234 2.664174 16 S 4.898045 2.452547 5.567876 4.033039 1.857630 17 O 4.768659 3.577763 5.103068 3.802135 2.655150 18 H 4.524762 2.384605 5.964428 4.967343 2.828675 19 H 4.841023 1.766083 4.744338 2.448091 1.101766 11 12 13 14 15 11 C 0.000000 12 H 2.763857 0.000000 13 H 4.674190 2.487246 0.000000 14 H 1.107050 2.471044 4.756789 0.000000 15 O 1.443294 3.793433 5.448843 2.008663 0.000000 16 S 2.741817 4.857755 5.891353 3.587529 1.683488 17 O 3.701027 5.139855 5.661389 4.418497 2.699557 18 H 1.106405 3.537913 5.437070 1.804425 2.065581 19 H 3.880437 5.551105 5.908043 4.969180 3.650963 16 17 18 19 16 S 0.000000 17 O 1.456079 0.000000 18 H 3.132470 4.341207 0.000000 19 H 2.461794 2.896262 3.891012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163742 0.8555605 0.7063925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3682217398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000507 -0.000202 -0.000065 Rot= 1.000000 0.000072 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715476446239E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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=1.29D-02 Max=8.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-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 0.001766206 0.000173578 0.001599406 2 6 0.000512902 -0.000553487 -0.000599262 3 6 -0.000249290 -0.001094028 -0.001797153 4 6 -0.000754839 -0.001169860 -0.002318972 5 6 0.000072858 -0.000637869 -0.000620005 6 6 0.001633398 0.000251446 0.001762920 7 1 0.000189032 -0.000203988 0.000059335 8 1 0.000225172 0.000078064 0.000284213 9 1 0.000044191 -0.000053913 -0.000070374 10 6 0.000309077 -0.001173111 -0.000273426 11 6 -0.000296555 -0.000481573 -0.002423639 12 1 -0.000011899 -0.000058542 -0.000072603 13 1 0.000207527 0.000082387 0.000326402 14 1 -0.000020925 -0.000137771 -0.000326734 15 8 -0.002600391 0.000360557 0.000554777 16 16 -0.003058583 0.000207068 0.004890271 17 8 0.001838939 0.004435605 -0.000636837 18 1 0.000147885 0.000100009 -0.000224107 19 1 0.000045295 -0.000124572 -0.000114211 ------------------------------------------------------------------- Cartesian Forces: Max 0.004890271 RMS 0.001307359 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005037876 at pt 36 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 5.84059 # 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 2.621273 -1.129860 -0.166551 2 6 0 1.467438 -1.394678 0.573081 3 6 0 0.514659 -0.382867 0.757562 4 6 0 0.755418 0.906202 0.237358 5 6 0 1.940345 1.178108 -0.454904 6 6 0 2.860853 0.152161 -0.676949 7 1 0 -1.083462 -0.029626 2.183101 8 1 0 3.336526 -1.929563 -0.356427 9 1 0 1.288319 -2.392715 0.967954 10 6 0 -0.831095 -0.661828 1.316575 11 6 0 -0.371602 1.888619 0.290131 12 1 0 2.126615 2.175069 -0.851060 13 1 0 3.760569 0.345179 -1.258314 14 1 0 -0.195218 2.805465 -0.305112 15 8 0 -1.540046 1.314702 -0.331202 16 16 0 -1.994121 -0.287335 -0.080142 17 8 0 -1.674254 -1.248127 -1.127051 18 1 0 -0.650885 2.172945 1.322455 19 1 0 -0.960932 -1.706464 1.642551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395893 0.000000 3 C 2.418637 1.401992 0.000000 4 C 2.791075 2.431816 1.410772 0.000000 5 C 2.423536 2.810627 2.437068 1.399004 0.000000 6 C 1.400529 2.428351 2.801554 2.416069 1.396140 7 H 4.522879 3.310986 2.170468 2.836048 4.190597 8 H 1.089570 2.154895 3.405315 3.880239 3.408318 9 H 2.158394 1.088157 2.163863 3.420614 3.898774 10 C 3.786497 2.524501 1.483700 2.477993 3.768870 11 C 4.275169 3.773879 2.482660 1.496029 2.530810 12 H 3.411128 3.899459 3.424778 2.162142 1.088837 13 H 2.160019 3.411679 3.889697 3.403339 2.156955 14 H 4.841343 4.601831 3.434918 2.192073 2.689118 15 O 4.829033 4.147701 2.879055 2.399851 3.485266 16 S 4.692459 3.692601 2.646668 3.014183 4.215210 17 O 4.403192 3.575214 3.015258 3.522222 4.404966 18 H 4.881872 4.216253 2.865270 2.181688 3.295933 19 H 4.054320 2.671696 2.170825 3.427309 4.597552 6 7 8 9 10 6 C 0.000000 7 H 4.875505 0.000000 8 H 2.159299 5.440152 0.000000 9 H 3.413936 3.561758 2.482668 0.000000 10 C 4.274014 1.101924 4.666385 2.758518 0.000000 11 C 3.794640 2.787426 5.361600 4.641616 2.787382 12 H 2.159068 4.936740 4.307731 4.987604 4.636234 13 H 1.088453 5.953860 2.483478 4.308636 5.359804 14 H 4.064216 3.875296 5.907311 5.553616 3.880248 15 O 4.564970 2.887457 5.857204 4.840702 2.669167 16 S 4.911223 2.453158 5.584715 4.038013 1.855720 17 O 4.767661 3.576435 5.115284 3.804730 2.650655 18 H 4.518129 2.403987 5.962269 4.973070 2.840501 19 H 4.841550 1.766068 4.744874 2.446457 1.101991 11 12 13 14 15 11 C 0.000000 12 H 2.761423 0.000000 13 H 4.674904 2.486797 0.000000 14 H 1.107263 2.467056 4.754982 0.000000 15 O 1.442462 3.801958 5.467726 2.007888 0.000000 16 S 2.739424 4.861914 5.908013 3.584979 1.683965 17 O 3.680283 5.122602 5.665082 4.392577 2.686909 18 H 1.106586 3.526851 5.427893 1.804630 2.064405 19 H 3.885997 5.551337 5.909046 4.973652 3.654931 16 17 18 19 16 S 0.000000 17 O 1.456521 0.000000 18 H 3.134412 4.330253 0.000000 19 H 2.459488 2.896480 3.904920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248198 0.8534442 0.7048853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3672078182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000523 -0.000172 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 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) = -0.721780721836E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-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=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-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 0.001645248 0.000163449 0.001517917 2 6 0.000539342 -0.000454668 -0.000465619 3 6 -0.000126503 -0.000925152 -0.001538103 4 6 -0.000595428 -0.001029458 -0.002097955 5 6 0.000120418 -0.000614933 -0.000647134 6 6 0.001529581 0.000224303 0.001619962 7 1 0.000162289 -0.000146937 0.000035006 8 1 0.000202398 0.000071695 0.000265322 9 1 0.000044197 -0.000044360 -0.000057230 10 6 0.000331526 -0.000910283 -0.000270954 11 6 -0.000230781 -0.000454036 -0.002180737 12 1 -0.000009740 -0.000060997 -0.000084468 13 1 0.000186739 0.000073103 0.000301739 14 1 -0.000029082 -0.000139479 -0.000303770 15 8 -0.002484976 0.000295671 0.000957476 16 16 -0.002671225 0.000008734 0.004021536 17 8 0.001191555 0.003941572 -0.000780156 18 1 0.000152482 0.000095135 -0.000213014 19 1 0.000041959 -0.000093361 -0.000079816 ------------------------------------------------------------------- Cartesian Forces: Max 0.004021536 RMS 0.001148853 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005798830 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.10625 # 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 2.630112 -1.128926 -0.158398 2 6 0 1.470345 -1.397011 0.570997 3 6 0 0.514155 -0.387502 0.749613 4 6 0 0.752386 0.900831 0.226331 5 6 0 1.941001 1.175023 -0.458496 6 6 0 2.869075 0.153165 -0.668410 7 1 0 -1.073968 -0.037187 2.185890 8 1 0 3.350451 -1.925967 -0.339926 9 1 0 1.291184 -2.395437 0.964864 10 6 0 -0.829215 -0.666387 1.314945 11 6 0 -0.372528 1.886202 0.278646 12 1 0 2.125996 2.171383 -0.856846 13 1 0 3.774030 0.349643 -1.240410 14 1 0 -0.196536 2.797772 -0.325135 15 8 0 -1.550180 1.315763 -0.326606 16 16 0 -1.999342 -0.287362 -0.072451 17 8 0 -1.670391 -1.233009 -1.130758 18 1 0 -0.641139 2.179928 1.311387 19 1 0 -0.958186 -1.712162 1.638152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396046 0.000000 3 C 2.418981 1.401896 0.000000 4 C 2.791735 2.431941 1.410808 0.000000 5 C 2.423450 2.810113 2.436576 1.398919 0.000000 6 C 1.400347 2.428090 2.801564 2.416596 1.396273 7 H 4.517498 3.306135 2.169734 2.838190 4.189543 8 H 1.089548 2.155081 3.405664 3.880899 3.408335 9 H 2.158355 1.088156 2.163772 3.420689 3.898256 10 C 3.788353 2.524925 1.483920 2.478450 3.769613 11 C 4.277599 3.776393 2.485508 1.496371 2.530133 12 H 3.410865 3.898981 3.424418 2.162032 1.088871 13 H 2.159968 3.411591 3.889776 3.403743 2.156997 14 H 4.841146 4.601929 3.436005 2.191564 2.687037 15 O 4.845579 4.157933 2.884586 2.404104 3.496505 16 S 4.706108 3.699199 2.646409 3.012155 4.220652 17 O 4.410288 3.575905 3.003817 3.502115 4.392346 18 H 4.879535 4.219128 2.870887 2.180676 3.287822 19 H 4.055076 2.671312 2.170717 3.427394 4.597506 6 7 8 9 10 6 C 0.000000 7 H 4.871432 0.000000 8 H 2.159263 5.433482 0.000000 9 H 3.413604 3.556148 2.482632 0.000000 10 C 4.275828 1.101972 4.668484 2.758307 0.000000 11 C 3.795830 2.798040 5.364312 4.644488 2.792524 12 H 2.158906 4.937185 4.307525 4.987121 4.637121 13 H 1.088453 5.949139 2.483684 4.308505 5.362091 14 H 4.063219 3.887431 5.907203 5.553991 3.884654 15 O 4.582388 2.893076 5.875813 4.849149 2.672714 16 S 4.924501 2.453367 5.601505 4.043212 1.854110 17 O 4.768857 3.575733 5.129762 3.809697 2.647659 18 H 4.510983 2.422333 5.959698 4.978746 2.852525 19 H 4.842273 1.766059 4.745826 2.445373 1.102153 11 12 13 14 15 11 C 0.000000 12 H 2.759220 0.000000 13 H 4.675734 2.486337 0.000000 14 H 1.107467 2.463582 4.753573 0.000000 15 O 1.441732 3.811497 5.487771 2.007162 0.000000 16 S 2.737548 4.866119 5.924671 3.582178 1.684147 17 O 3.660648 5.106610 5.670849 4.366745 2.675323 18 H 1.106789 3.515444 5.418056 1.804884 2.063046 19 H 3.890948 5.551497 5.910248 4.977360 3.657740 16 17 18 19 16 S 0.000000 17 O 1.456870 0.000000 18 H 3.138031 4.321062 0.000000 19 H 2.457687 2.898912 3.918630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332139 0.8510163 0.7032021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3489267923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 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) = -0.727408030760E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-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=1.29D-02 Max=7.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001517721 0.000161190 0.001446895 2 6 0.000553030 -0.000359213 -0.000325838 3 6 -0.000046948 -0.000782182 -0.001343641 4 6 -0.000469467 -0.000901996 -0.001905170 5 6 0.000158894 -0.000577794 -0.000650643 6 6 0.001401060 0.000198121 0.001465879 7 1 0.000138441 -0.000108992 0.000016057 8 1 0.000181191 0.000067497 0.000249620 9 1 0.000045535 -0.000034057 -0.000039243 10 6 0.000332063 -0.000735675 -0.000297756 11 6 -0.000163345 -0.000402219 -0.001960510 12 1 -0.000005641 -0.000060654 -0.000088777 13 1 0.000164734 0.000063658 0.000273614 14 1 -0.000034637 -0.000139380 -0.000280760 15 8 -0.002314965 0.000268402 0.001277683 16 16 -0.002311942 -0.000134667 0.003286885 17 8 0.000658232 0.003459056 -0.000859479 18 1 0.000156269 0.000091690 -0.000205174 19 1 0.000039774 -0.000072786 -0.000059643 ------------------------------------------------------------------- Cartesian Forces: Max 0.003459056 RMS 0.001013578 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006868447 at pt 72 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.37192 # 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 2.639187 -1.127886 -0.149729 2 6 0 1.473654 -1.399054 0.569516 3 6 0 0.513981 -0.391853 0.741827 4 6 0 0.749711 0.895585 0.215162 5 6 0 1.941913 1.171843 -0.462469 6 6 0 2.877435 0.154119 -0.659854 7 1 0 -1.064919 -0.043609 2.187532 8 1 0 3.364553 -1.922256 -0.322611 9 1 0 1.294513 -2.397721 0.962774 10 6 0 -0.827168 -0.670606 1.312945 11 6 0 -0.373119 1.883849 0.267126 12 1 0 2.125585 2.167427 -0.863453 13 1 0 3.787472 0.353923 -1.222558 14 1 0 -0.198156 2.789587 -0.346009 15 8 0 -1.560670 1.316841 -0.320223 16 16 0 -2.004382 -0.287658 -0.065443 17 8 0 -1.668295 -1.218300 -1.135122 18 1 0 -0.630092 2.187671 1.300142 19 1 0 -0.955269 -1.717188 1.634281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396178 0.000000 3 C 2.419321 1.401827 0.000000 4 C 2.792436 2.432083 1.410830 0.000000 5 C 2.423376 2.809586 2.436076 1.398874 0.000000 6 C 1.400187 2.427817 2.801554 2.417154 1.396397 7 H 4.512077 3.301448 2.168931 2.839931 4.188182 8 H 1.089527 2.155257 3.406013 3.881601 3.408360 9 H 2.158308 1.088154 2.163690 3.420760 3.897722 10 C 3.790004 2.525293 1.484102 2.478835 3.770215 11 C 4.279988 3.778818 2.488193 1.496701 2.529553 12 H 3.410612 3.898488 3.424048 2.161949 1.088904 13 H 2.159925 3.411482 3.889824 3.404178 2.157039 14 H 4.841036 4.601940 3.436872 2.191029 2.685247 15 O 4.862567 4.168315 2.889942 2.408725 3.508468 16 S 4.719726 3.706091 2.646638 3.010619 4.226230 17 O 4.419680 3.579149 2.994709 3.484039 4.381649 18 H 4.876805 4.221867 2.876554 2.179570 3.279316 19 H 4.055870 2.671067 2.170641 3.427454 4.597448 6 7 8 9 10 6 C 0.000000 7 H 4.867119 0.000000 8 H 2.159247 5.426818 0.000000 9 H 3.413275 3.550886 2.482610 0.000000 10 C 4.277404 1.102068 4.670353 2.758092 0.000000 11 C 3.797020 2.807425 5.366975 4.647232 2.797344 12 H 2.158736 4.937256 4.307327 4.986619 4.637875 13 H 1.088451 5.944109 2.483899 4.308371 5.364078 14 H 4.062444 3.898346 5.907191 5.554200 3.888537 15 O 4.600440 2.895760 5.894878 4.857584 2.674922 16 S 4.937674 2.453170 5.618141 4.048741 1.852683 17 O 4.772114 3.575471 5.146386 3.817124 2.645845 18 H 4.503295 2.440317 5.956679 4.984350 2.865092 19 H 4.842981 1.766063 4.746825 2.444497 1.102271 11 12 13 14 15 11 C 0.000000 12 H 2.757200 0.000000 13 H 4.676575 2.485885 0.000000 14 H 1.107659 2.460610 4.752476 0.000000 15 O 1.441095 3.821920 5.508543 2.006512 0.000000 16 S 2.736249 4.870410 5.941053 3.579191 1.684105 17 O 3.642404 5.092198 5.678461 4.341332 2.665067 18 H 1.107007 3.503614 5.407543 1.805182 2.061530 19 H 3.895571 5.551628 5.911397 4.980541 3.659499 16 17 18 19 16 S 0.000000 17 O 1.457142 0.000000 18 H 3.143366 4.313817 0.000000 19 H 2.456268 2.902911 3.932597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414430 0.8483449 0.7013640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3144515151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000557 -0.000123 -0.000089 Rot= 1.000000 0.000152 0.000076 -0.000032 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) = -0.732453302218E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-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 0.001393037 0.000163496 0.001378906 2 6 0.000558994 -0.000271199 -0.000193419 3 6 0.000006804 -0.000662246 -0.001185338 4 6 -0.000369588 -0.000789185 -0.001727568 5 6 0.000185410 -0.000535822 -0.000639216 6 6 0.001263912 0.000174292 0.001308586 7 1 0.000117382 -0.000085702 0.000002186 8 1 0.000161740 0.000064847 0.000235438 9 1 0.000047254 -0.000024185 -0.000020555 10 6 0.000319931 -0.000625138 -0.000335375 11 6 -0.000104215 -0.000344417 -0.001762784 12 1 -0.000001598 -0.000058804 -0.000088904 13 1 0.000143405 0.000054885 0.000243834 14 1 -0.000038729 -0.000138714 -0.000257766 15 8 -0.002114013 0.000258945 0.001512372 16 16 -0.001999726 -0.000216424 0.002666841 17 8 0.000234479 0.003007295 -0.000887048 18 1 0.000157528 0.000088090 -0.000200056 19 1 0.000037992 -0.000060012 -0.000050133 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007295 RMS 0.000898646 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008227683 at pt 72 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 6.63762 # 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 2.648430 -1.126706 -0.140565 2 6 0 1.477364 -1.400765 0.568727 3 6 0 0.514080 -0.395929 0.734190 4 6 0 0.747366 0.890480 0.203930 5 6 0 1.943045 1.168609 -0.466764 6 6 0 2.885793 0.155020 -0.651424 7 1 0 -1.056388 -0.049445 2.188193 8 1 0 3.378773 -1.918379 -0.304507 9 1 0 1.298382 -2.399489 0.961910 10 6 0 -0.825015 -0.674692 1.310480 11 6 0 -0.373356 1.881614 0.255619 12 1 0 2.125391 2.163275 -0.870707 13 1 0 3.800658 0.357973 -1.205092 14 1 0 -0.200021 2.780977 -0.367610 15 8 0 -1.571306 1.317980 -0.312177 16 16 0 -2.009236 -0.288139 -0.059125 17 8 0 -1.667890 -1.204156 -1.139988 18 1 0 -0.617847 2.196183 1.288692 19 1 0 -0.952180 -1.721903 1.630438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396281 0.000000 3 C 2.419645 1.401781 0.000000 4 C 2.793163 2.432237 1.410832 0.000000 5 C 2.423312 2.809054 2.435573 1.398869 0.000000 6 C 1.400050 2.427532 2.801517 2.417726 1.396508 7 H 4.506582 3.296761 2.168073 2.841529 4.186771 8 H 1.089506 2.155416 3.406349 3.882331 3.408392 9 H 2.158254 1.088152 2.163617 3.420825 3.897182 10 C 3.791394 2.525535 1.484248 2.479234 3.770745 11 C 4.282305 3.781166 2.490738 1.497009 2.529017 12 H 3.410374 3.897986 3.423675 2.161899 1.088935 13 H 2.159888 3.411347 3.889830 3.404629 2.157078 14 H 4.840992 4.601882 3.437533 2.190474 2.683709 15 O 4.879765 4.178750 2.895031 2.413579 3.520919 16 S 4.733252 3.713289 2.647280 3.009517 4.231880 17 O 4.431191 3.584826 2.987769 3.468007 4.372882 18 H 4.873698 4.224488 2.882321 2.178388 3.270429 19 H 4.056489 2.670775 2.170572 3.427525 4.597352 6 7 8 9 10 6 C 0.000000 7 H 4.862717 0.000000 8 H 2.159251 5.420066 0.000000 9 H 3.412952 3.545619 2.482600 0.000000 10 C 4.278737 1.102201 4.671913 2.757760 0.000000 11 C 3.798145 2.816090 5.369558 4.649882 2.802040 12 H 2.158561 4.937278 4.307139 4.986105 4.638592 13 H 1.088446 5.938962 2.484113 4.308234 5.365757 14 H 4.061828 3.908552 5.907257 5.554283 3.892075 15 O 4.618798 2.896004 5.914166 4.866002 2.675950 16 S 4.950608 2.452617 5.634583 4.054707 1.851383 17 O 4.777246 3.575482 5.164973 3.826952 2.644912 18 H 4.495096 2.458509 5.953223 4.989882 2.878423 19 H 4.843529 1.766088 4.747606 2.443579 1.102359 11 12 13 14 15 11 C 0.000000 12 H 2.755300 0.000000 13 H 4.677344 2.485447 0.000000 14 H 1.107841 2.458089 4.751605 0.000000 15 O 1.440542 3.833021 5.529639 2.005955 0.000000 16 S 2.735507 4.874755 5.956976 3.576016 1.683875 17 O 3.625674 5.079477 5.687662 4.316537 2.656270 18 H 1.107235 3.491338 5.396403 1.805519 2.059880 19 H 3.900065 5.551737 5.912324 4.983359 3.660323 16 17 18 19 16 S 0.000000 17 O 1.457350 0.000000 18 H 3.150306 4.308524 0.000000 19 H 2.455132 2.907845 3.947147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8494324 0.8454854 0.6993948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2651293409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000570 -0.000109 -0.000099 Rot= 1.000000 0.000171 0.000076 -0.000031 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) = -0.736996214097E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001275488 0.000168704 0.001309678 2 6 0.000559362 -0.000193720 -0.000075667 3 6 0.000044559 -0.000564041 -0.001048684 4 6 -0.000291132 -0.000692042 -0.001559801 5 6 0.000198871 -0.000493892 -0.000618392 6 6 0.001127765 0.000154086 0.001154984 7 1 0.000099004 -0.000072647 -0.000007331 8 1 0.000144104 0.000063269 0.000221726 9 1 0.000048901 -0.000015325 -0.000003442 10 6 0.000300162 -0.000558130 -0.000372771 11 6 -0.000057532 -0.000290471 -0.001586015 12 1 0.000001347 -0.000056242 -0.000086803 13 1 0.000123764 0.000047288 0.000214071 14 1 -0.000041799 -0.000137886 -0.000234828 15 8 -0.001897312 0.000256170 0.001663487 16 16 -0.001736984 -0.000245825 0.002150996 17 8 -0.000090222 0.002599803 -0.000876879 18 1 0.000155620 0.000083550 -0.000196744 19 1 0.000036034 -0.000052650 -0.000047583 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599803 RMS 0.000801022 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009847310 at pt 72 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.90333 # 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 2.657790 -1.125356 -0.130956 2 6 0 1.481472 -1.402128 0.568671 3 6 0 0.514408 -0.399761 0.726723 4 6 0 0.745318 0.885512 0.192728 5 6 0 1.944339 1.165343 -0.471333 6 6 0 2.894043 0.155882 -0.643235 7 1 0 -1.048417 -0.055168 2.188056 8 1 0 3.393062 -1.914286 -0.285692 9 1 0 1.302840 -2.400712 0.962367 10 6 0 -0.822810 -0.678816 1.307507 11 6 0 -0.373252 1.879512 0.244159 12 1 0 2.125357 2.158973 -0.878491 13 1 0 3.813412 0.361791 -1.188272 14 1 0 -0.202088 2.771980 -0.389794 15 8 0 -1.581893 1.319198 -0.302669 16 16 0 -2.013918 -0.288711 -0.053476 17 8 0 -1.669045 -1.190653 -1.145212 18 1 0 -0.604584 2.205403 1.277002 19 1 0 -0.948950 -1.726603 1.626222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396354 0.000000 3 C 2.419956 1.401760 0.000000 4 C 2.793905 2.432396 1.410814 0.000000 5 C 2.423256 2.808515 2.435075 1.398904 0.000000 6 C 1.399934 2.427235 2.801462 2.418308 1.396603 7 H 4.501009 3.291966 2.167178 2.843184 4.185520 8 H 1.089486 2.155555 3.406672 3.883078 3.408427 9 H 2.158188 1.088152 2.163552 3.420883 3.896634 10 C 3.792513 2.525624 1.484364 2.479694 3.771248 11 C 4.284526 3.783447 2.493170 1.497292 2.528477 12 H 3.410148 3.897475 3.423301 2.161879 1.088966 13 H 2.159858 3.411188 3.889807 3.405091 2.157112 14 H 4.840984 4.601761 3.438011 2.189903 2.682365 15 O 4.896963 4.189159 2.899819 2.418556 3.533615 16 S 4.746665 3.720821 2.648297 3.008787 4.237532 17 O 4.444601 3.592753 2.982804 3.453939 4.365934 18 H 4.870255 4.227013 2.888223 2.177154 3.261198 19 H 4.056815 2.670328 2.170490 3.427622 4.597196 6 7 8 9 10 6 C 0.000000 7 H 4.858368 0.000000 8 H 2.159271 5.413176 0.000000 9 H 3.412632 3.540098 2.482597 0.000000 10 C 4.279850 1.102361 4.673141 2.757252 0.000000 11 C 3.799157 2.824459 5.372036 4.652465 2.806752 12 H 2.158379 4.937507 4.306963 4.985581 4.639324 13 H 1.088441 5.933871 2.484325 4.308090 5.367154 14 H 4.061309 3.918462 5.907371 5.554267 3.895397 15 O 4.637165 2.894337 5.933455 4.874396 2.675992 16 S 4.963221 2.451774 5.650827 4.061203 1.850188 17 O 4.784027 3.575637 5.185301 3.839041 2.644603 18 H 4.486451 2.477335 5.949372 4.995354 2.892624 19 H 4.843840 1.766138 4.748022 2.442476 1.102428 11 12 13 14 15 11 C 0.000000 12 H 2.753451 0.000000 13 H 4.677980 2.485027 0.000000 14 H 1.108012 2.455933 4.750876 0.000000 15 O 1.440064 3.844541 5.550698 2.005499 0.000000 16 S 2.735244 4.879078 5.972327 3.572627 1.683483 17 O 3.610450 5.068395 5.698182 4.292444 2.648930 18 H 1.107467 3.478633 5.384717 1.805885 2.058118 19 H 3.904561 5.551816 5.912940 4.985917 3.660347 16 17 18 19 16 S 0.000000 17 O 1.457507 0.000000 18 H 3.158638 4.305043 0.000000 19 H 2.454195 2.913181 3.962476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571426 0.8424848 0.6973209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2026706918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000578 -0.000101 -0.000111 Rot= 1.000000 0.000187 0.000076 -0.000031 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) = -0.741101972566E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001166159 0.000175482 0.001237563 2 6 0.000554710 -0.000128319 0.000023756 3 6 0.000071493 -0.000485437 -0.000926836 4 6 -0.000230471 -0.000610291 -0.001400637 5 6 0.000200454 -0.000454107 -0.000591548 6 6 0.000997819 0.000138133 0.001010119 7 1 0.000083213 -0.000066162 -0.000013367 8 1 0.000128191 0.000062414 0.000207994 9 1 0.000050192 -0.000007716 0.000011014 10 6 0.000276176 -0.000518636 -0.000403133 11 6 -0.000023978 -0.000244740 -0.001428020 12 1 0.000002905 -0.000053419 -0.000083492 13 1 0.000106201 0.000041027 0.000185620 14 1 -0.000044020 -0.000136837 -0.000212101 15 8 -0.001675514 0.000253616 0.001738007 16 16 -0.001518142 -0.000237981 0.001730139 17 8 -0.000329658 0.002243868 -0.000841943 18 1 0.000150590 0.000077836 -0.000194243 19 1 0.000033680 -0.000048734 -0.000048891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002243868 RMS 0.000717521 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011688445 at pt 72 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 7.16907 # 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 2.667229 -1.123810 -0.120962 2 6 0 1.485969 -1.403145 0.569348 3 6 0 0.514937 -0.403393 0.719456 4 6 0 0.743529 0.880658 0.181644 5 6 0 1.945729 1.162056 -0.476131 6 6 0 2.902109 0.156725 -0.635367 7 1 0 -1.041009 -0.061142 2.187301 8 1 0 3.407387 -1.909931 -0.266273 9 1 0 1.307914 -2.401399 0.964148 10 6 0 -0.820593 -0.683106 1.304028 11 6 0 -0.372847 1.877525 0.232769 12 1 0 2.125391 2.154552 -0.886724 13 1 0 3.825619 0.365405 -1.172276 14 1 0 -0.204326 2.762619 -0.412411 15 8 0 -1.592263 1.320492 -0.291948 16 16 0 -2.018450 -0.289294 -0.048438 17 8 0 -1.671602 -1.177790 -1.150682 18 1 0 -0.590523 2.215228 1.265035 19 1 0 -0.945629 -1.731510 1.621352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.420262 1.401764 0.000000 4 C 2.794653 2.432549 1.410775 0.000000 5 C 2.423198 2.807964 2.434589 1.398977 0.000000 6 C 1.399839 2.426929 2.801405 2.418895 1.396678 7 H 4.495372 3.286999 2.166257 2.845035 4.184577 8 H 1.089466 2.155676 3.406991 3.883833 3.408459 9 H 2.158109 1.088154 2.163495 3.420927 3.896077 10 C 3.793379 2.525558 1.484454 2.480239 3.771754 11 C 4.286630 3.785668 2.495519 1.497549 2.527890 12 H 3.409932 3.896950 3.422931 2.161887 1.088996 13 H 2.159836 3.411010 3.889771 3.405564 2.157142 14 H 4.840982 4.601581 3.438328 2.189317 2.681157 15 O 4.913972 4.199470 2.904309 2.423565 3.546324 16 S 4.759965 3.728710 2.649666 3.008364 4.243118 17 O 4.459674 3.602714 2.979607 3.441680 4.360617 18 H 4.866530 4.229471 2.894283 2.175892 3.251677 19 H 4.056809 2.669683 2.170383 3.427745 4.596967 6 7 8 9 10 6 C 0.000000 7 H 4.854183 0.000000 8 H 2.159306 5.406133 0.000000 9 H 3.412316 3.534168 2.482592 0.000000 10 C 4.280780 1.102540 4.674052 2.756554 0.000000 11 C 3.800019 2.832855 5.374387 4.655004 2.811567 12 H 2.158190 4.938119 4.306797 4.985046 4.640099 13 H 1.088435 5.928977 2.484535 4.307940 5.368310 14 H 4.060829 3.928379 5.907500 5.554176 3.898586 15 O 4.655284 2.891274 5.952545 4.882752 2.675260 16 S 4.975471 2.450709 5.666888 4.068293 1.849084 17 O 4.792213 3.575846 5.207143 3.853211 2.644717 18 H 4.477437 2.497073 5.945177 5.000784 2.907713 19 H 4.843892 1.766217 4.748021 2.441132 1.102487 11 12 13 14 15 11 C 0.000000 12 H 2.751581 0.000000 13 H 4.678437 2.484625 0.000000 14 H 1.108173 2.454038 4.750210 0.000000 15 O 1.439650 3.856212 5.571411 2.005147 0.000000 16 S 2.735360 4.883290 5.987051 3.568991 1.682956 17 O 3.596617 5.058788 5.709760 4.269048 2.642940 18 H 1.107700 3.465536 5.372582 1.806270 2.056267 19 H 3.909140 5.551854 5.913224 4.988278 3.659722 16 17 18 19 16 S 0.000000 17 O 1.457624 0.000000 18 H 3.168094 4.303138 0.000000 19 H 2.453392 2.918529 3.978668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645632 0.8393824 0.6951699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1290595741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000581 -0.000099 -0.000125 Rot= 1.000000 0.000198 0.000075 -0.000032 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) = -0.744822345827E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001064614 0.000182717 0.001162301 2 6 0.000544710 -0.000075012 0.000103742 3 6 0.000090556 -0.000423508 -0.000816654 4 6 -0.000184166 -0.000542090 -0.001250570 5 6 0.000192631 -0.000417081 -0.000560600 6 6 0.000876792 0.000126051 0.000877164 7 1 0.000069854 -0.000063534 -0.000016812 8 1 0.000113801 0.000061976 0.000194097 9 1 0.000050913 -0.000001385 0.000022431 10 6 0.000250493 -0.000494923 -0.000423016 11 6 -0.000002263 -0.000208239 -0.001286467 12 1 0.000003237 -0.000050551 -0.000079468 13 1 0.000090740 0.000036009 0.000159358 14 1 -0.000045490 -0.000135366 -0.000189837 15 8 -0.001456840 0.000247851 0.001746866 16 16 -0.001334906 -0.000208089 0.001393386 17 8 -0.000498542 0.001940853 -0.000792389 18 1 0.000142891 0.000071041 -0.000191731 19 1 0.000030976 -0.000046719 -0.000051802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940853 RMS 0.000645116 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013703670 at pt 72 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.43483 # 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 2.676718 -1.122048 -0.110644 2 6 0 1.490839 -1.403838 0.570732 3 6 0 0.515640 -0.406877 0.712420 4 6 0 0.741957 0.875890 0.170751 5 6 0 1.947149 1.158754 -0.481119 6 6 0 2.909939 0.157572 -0.627864 7 1 0 -1.034141 -0.067626 2.186092 8 1 0 3.421721 -1.905275 -0.246360 9 1 0 1.313602 -2.401583 0.967192 10 6 0 -0.818393 -0.687654 1.300072 11 6 0 -0.372188 1.875619 0.221458 12 1 0 2.125398 2.150030 -0.895340 13 1 0 3.837214 0.368861 -1.157199 14 1 0 -0.206712 2.752908 -0.435326 15 8 0 -1.602281 1.321839 -0.280280 16 16 0 -2.022855 -0.289829 -0.043935 17 8 0 -1.675394 -1.165508 -1.156313 18 1 0 -0.575887 2.225536 1.252756 19 1 0 -0.942264 -1.736777 1.615661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420571 1.401792 0.000000 4 C 2.795396 2.432688 1.410715 0.000000 5 C 2.423134 2.807399 2.434123 1.399083 0.000000 6 C 1.399762 2.426618 2.801362 2.419486 1.396734 7 H 4.489686 3.281825 2.165322 2.847164 4.184030 8 H 1.089446 2.155779 3.407310 3.884584 3.408482 9 H 2.158015 1.088158 2.163447 3.420954 3.895508 10 C 3.794025 2.525354 1.484525 2.480872 3.772278 11 C 4.288605 3.787836 2.497814 1.497782 2.527219 12 H 3.409720 3.896410 3.422570 2.161918 1.089027 13 H 2.159823 3.410819 3.889743 3.406046 2.157166 14 H 4.840957 4.601344 3.438511 2.188720 2.680025 15 O 4.930638 4.209623 2.908522 2.428528 3.558845 16 S 4.773157 3.736961 2.651364 3.008185 4.248582 17 O 4.476180 3.614487 2.977971 3.431033 4.356707 18 H 4.862573 4.231887 2.900516 2.174625 3.241922 19 H 4.056483 2.668841 2.170244 3.427884 4.596660 6 7 8 9 10 6 C 0.000000 7 H 4.850240 0.000000 8 H 2.159352 5.398934 0.000000 9 H 3.412003 3.527743 2.482579 0.000000 10 C 4.281566 1.102730 4.674679 2.755678 0.000000 11 C 3.800710 2.841508 5.376594 4.657517 2.816536 12 H 2.157994 4.939221 4.306637 4.984497 4.640925 13 H 1.088429 5.924375 2.484745 4.307786 5.369272 14 H 4.060339 3.938512 5.907614 5.554024 3.901695 15 O 4.672950 2.887280 5.971265 4.891056 2.673958 16 S 4.987343 2.449479 5.682785 4.076006 1.848065 17 O 4.801570 3.576062 5.230282 3.869270 2.645112 18 H 4.468131 2.517876 5.940692 5.006190 2.923649 19 H 4.843699 1.766324 4.747618 2.439550 1.102542 11 12 13 14 15 11 C 0.000000 12 H 2.749632 0.000000 13 H 4.678684 2.484240 0.000000 14 H 1.108324 2.452307 4.749539 0.000000 15 O 1.439285 3.867788 5.591535 2.004897 0.000000 16 S 2.735745 4.887310 6.001136 3.565082 1.682325 17 O 3.583999 5.050437 5.722162 4.246273 2.638119 18 H 1.107931 3.452095 5.360093 1.806663 2.054349 19 H 3.913846 5.551841 5.913195 4.990476 3.658599 16 17 18 19 16 S 0.000000 17 O 1.457712 0.000000 18 H 3.178393 4.302523 0.000000 19 H 2.452670 2.923639 3.995730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717054 0.8362110 0.6929683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0463730769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000581 -0.000102 -0.000140 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 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) = -0.748197616198E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-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 0.000969714 0.000189215 0.001084405 2 6 0.000529136 -0.000032835 0.000164740 3 6 0.000103544 -0.000374651 -0.000716682 4 6 -0.000149037 -0.000484912 -0.001110351 5 6 0.000178611 -0.000382762 -0.000526674 6 6 0.000765888 0.000117069 0.000757685 7 1 0.000058689 -0.000062899 -0.000018468 8 1 0.000100675 0.000061681 0.000180046 9 1 0.000050909 0.000003756 0.000030842 10 6 0.000224880 -0.000478841 -0.000431528 11 6 0.000009752 -0.000180130 -0.001159165 12 1 0.000002716 -0.000047734 -0.000074960 13 1 0.000077231 0.000032010 0.000135768 14 1 -0.000046309 -0.000133309 -0.000168314 15 8 -0.001247717 0.000237716 0.001703288 16 16 -0.001179198 -0.000168581 0.001128219 17 8 -0.000610743 0.001687254 -0.000735276 18 1 0.000133171 0.000063438 -0.000188687 19 1 0.000028087 -0.000045483 -0.000054889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703288 RMS 0.000581240 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015856945 at pt 72 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.70061 # 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 2.686233 -1.120056 -0.100062 2 6 0 1.496054 -1.404232 0.572774 3 6 0 0.516497 -0.410261 0.705635 4 6 0 0.740562 0.871175 0.160097 5 6 0 1.948547 1.155440 -0.486260 6 6 0 2.917506 0.158445 -0.620742 7 1 0 -1.027768 -0.074787 2.184569 8 1 0 3.436044 -1.900286 -0.226057 9 1 0 1.319880 -2.401308 0.971400 10 6 0 -0.816228 -0.692516 1.295687 11 6 0 -0.371329 1.873756 0.210222 12 1 0 2.125299 2.145420 -0.904284 13 1 0 3.848175 0.372206 -1.143072 14 1 0 -0.209229 2.742850 -0.458432 15 8 0 -1.611846 1.323212 -0.267919 16 16 0 -2.027154 -0.290278 -0.039876 17 8 0 -1.680261 -1.153709 -1.162049 18 1 0 -0.560883 2.236208 1.240130 19 1 0 -0.938894 -1.742500 1.609068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420891 1.401843 0.000000 4 C 2.796125 2.432807 1.410637 0.000000 5 C 2.423058 2.806818 2.433681 1.399218 0.000000 6 C 1.399700 2.426308 2.801348 2.420078 1.396770 7 H 4.483964 3.276429 2.164381 2.849618 4.183926 8 H 1.089427 2.155867 3.407636 3.885323 3.408492 9 H 2.157906 1.088164 2.163406 3.420960 3.894927 10 C 3.794488 2.525033 1.484582 2.481590 3.772831 11 C 4.290439 3.789956 2.500080 1.497993 2.526438 12 H 3.409509 3.895854 3.422220 2.161967 1.089057 13 H 2.159820 3.410621 3.889737 3.406535 2.157185 14 H 4.840885 4.601051 3.438581 2.188116 2.678926 15 O 4.946839 4.219568 2.912486 2.433384 3.571024 16 S 4.786247 3.745561 2.653364 3.008191 4.253887 17 O 4.493909 3.627857 2.977701 3.421785 4.353976 18 H 4.858434 4.234283 2.906928 2.173372 3.231984 19 H 4.055873 2.667827 2.170072 3.428030 4.596278 6 7 8 9 10 6 C 0.000000 7 H 4.846582 0.000000 8 H 2.159406 5.391585 0.000000 9 H 3.411695 3.520786 2.482554 0.000000 10 C 4.282243 1.102928 4.675065 2.754649 0.000000 11 C 3.801214 2.850575 5.378645 4.660016 2.821687 12 H 2.157790 4.940867 4.306481 4.983937 4.641803 13 H 1.088424 5.920120 2.484952 4.307627 5.370087 14 H 4.059799 3.948992 5.907684 5.553824 3.904756 15 O 4.690010 2.882749 5.989481 4.899284 2.672270 16 S 4.998842 2.448135 5.698536 4.084331 1.847123 17 O 4.811883 3.576265 5.254525 3.887024 2.645698 18 H 4.458602 2.539812 5.935968 5.011591 2.940359 19 H 4.843291 1.766457 4.746858 2.437767 1.102598 11 12 13 14 15 11 C 0.000000 12 H 2.747558 0.000000 13 H 4.678704 2.483870 0.000000 14 H 1.108468 2.450659 4.748812 0.000000 15 O 1.438957 3.879076 5.610894 2.004744 0.000000 16 S 2.736301 4.891082 6.014600 3.560885 1.681617 17 O 3.572390 5.043112 5.735188 4.224001 2.634253 18 H 1.108157 3.438361 5.347331 1.807058 2.052387 19 H 3.918700 5.551769 5.912891 4.992528 3.657121 16 17 18 19 16 S 0.000000 17 O 1.457779 0.000000 18 H 3.189278 4.302907 0.000000 19 H 2.451994 2.928376 4.013618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785940 0.8329972 0.6907390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9565963668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000213 0.000073 -0.000036 Ang= 0.03 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) = -0.751259122730E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 0.000880332 0.000193976 0.001004608 2 6 0.000507945 -0.000000302 0.000208197 3 6 0.000111722 -0.000335409 -0.000626160 4 6 -0.000122234 -0.000436052 -0.000980580 5 6 0.000161418 -0.000350781 -0.000490411 6 6 0.000665500 0.000110164 0.000652063 7 1 0.000049427 -0.000063044 -0.000018989 8 1 0.000088568 0.000061293 0.000165913 9 1 0.000050095 0.000007835 0.000036495 10 6 0.000200415 -0.000465028 -0.000429445 11 6 0.000014382 -0.000158713 -0.001044244 12 1 0.000001750 -0.000044991 -0.000070068 13 1 0.000065477 0.000028775 0.000115022 14 1 -0.000046595 -0.000130628 -0.000147767 15 8 -0.001052888 0.000223539 0.001621092 16 16 -0.001044331 -0.000128171 0.000921454 17 8 -0.000678298 0.001476453 -0.000674919 18 1 0.000122124 0.000055360 -0.000184905 19 1 0.000025192 -0.000044274 -0.000057357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621092 RMS 0.000523914 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018138776 at pt 72 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.96642 # 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 2.695750 -1.117829 -0.089269 2 6 0 1.501578 -1.404357 0.575413 3 6 0 0.517488 -0.413584 0.699111 4 6 0 0.739313 0.866489 0.149715 5 6 0 1.949887 1.152116 -0.491519 6 6 0 2.924800 0.159364 -0.613995 7 1 0 -1.021839 -0.082722 2.182845 8 1 0 3.450331 -1.894950 -0.205464 9 1 0 1.326705 -2.400623 0.976648 10 6 0 -0.814106 -0.697722 1.290927 11 6 0 -0.370319 1.871897 0.199045 12 1 0 2.125041 2.140734 -0.913501 13 1 0 3.858512 0.375484 -1.129875 14 1 0 -0.211874 2.732445 -0.481657 15 8 0 -1.620894 1.324582 -0.255082 16 16 0 -2.031363 -0.290622 -0.036174 17 8 0 -1.686058 -1.142286 -1.167854 18 1 0 -0.545682 2.247144 1.227121 19 1 0 -0.935545 -1.748728 1.601557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421225 1.401915 0.000000 4 C 2.796833 2.432901 1.410542 0.000000 5 C 2.422966 2.806222 2.433266 1.399377 0.000000 6 C 1.399651 2.426000 2.801369 2.420669 1.396787 7 H 4.478216 3.270809 2.163438 2.852415 4.184281 8 H 1.089409 2.155943 3.407971 3.886041 3.408485 9 H 2.157783 1.088171 2.163373 3.420946 3.894333 10 C 3.794802 2.524616 1.484629 2.482384 3.773417 11 C 4.292129 3.792030 2.502337 1.498186 2.525534 12 H 3.409296 3.895284 3.421883 2.162030 1.089088 13 H 2.159828 3.410422 3.889763 3.407028 2.157198 14 H 4.840749 4.600701 3.438558 2.187505 2.677825 15 O 4.962487 4.229262 2.916227 2.438090 3.582753 16 S 4.799238 3.754479 2.655636 3.008339 4.259012 17 O 4.512669 3.642620 2.978620 3.413735 4.352218 18 H 4.854154 4.236680 2.913520 2.172147 3.221906 19 H 4.055025 2.666671 2.169867 3.428170 4.595822 6 7 8 9 10 6 C 0.000000 7 H 4.843231 0.000000 8 H 2.159464 5.384096 0.000000 9 H 3.411391 3.513293 2.482516 0.000000 10 C 4.282843 1.103130 4.675250 2.753491 0.000000 11 C 3.801529 2.860153 5.380533 4.662509 2.827029 12 H 2.157579 4.943073 4.306327 4.983365 4.642728 13 H 1.088419 5.916239 2.485159 4.307465 5.370792 14 H 4.059185 3.959897 5.907691 5.553581 3.907785 15 O 4.706366 2.877996 6.007093 4.907407 2.670349 16 S 5.009982 2.446713 5.714149 4.093230 1.846250 17 O 4.822973 3.576457 5.279695 3.906282 2.646420 18 H 4.448908 2.562891 5.931051 5.017002 2.957762 19 H 4.842701 1.766612 4.745800 2.435827 1.102657 11 12 13 14 15 11 C 0.000000 12 H 2.745333 0.000000 13 H 4.678493 2.483515 0.000000 14 H 1.108604 2.449037 4.747999 0.000000 15 O 1.438653 3.889941 5.629381 2.004682 0.000000 16 S 2.736948 4.894578 6.027479 3.556393 1.680860 17 O 3.561584 5.036605 5.748680 4.202098 2.631128 18 H 1.108378 3.424376 5.334366 1.807448 2.050397 19 H 3.923703 5.551632 5.912358 4.994436 3.655413 16 17 18 19 16 S 0.000000 17 O 1.457829 0.000000 18 H 3.200534 4.304021 0.000000 19 H 2.451337 2.932691 4.032268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852596 0.8297620 0.6885009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8614998296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 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) = -0.754031780637E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.88D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-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 0.000795463 0.000196128 0.000923790 2 6 0.000481571 0.000024118 0.000235988 3 6 0.000115943 -0.000302690 -0.000544629 4 6 -0.000101540 -0.000393206 -0.000861445 5 6 0.000143660 -0.000320750 -0.000452301 6 6 0.000575459 0.000104563 0.000559855 7 1 0.000041759 -0.000063219 -0.000018873 8 1 0.000077288 0.000060618 0.000151793 9 1 0.000048455 0.000010990 0.000039738 10 6 0.000177654 -0.000450179 -0.000418414 11 6 0.000013741 -0.000142080 -0.000940202 12 1 0.000000690 -0.000042305 -0.000064841 13 1 0.000055279 0.000026073 0.000097082 14 1 -0.000046478 -0.000127414 -0.000128354 15 8 -0.000875424 0.000206455 0.001513271 16 16 -0.000925264 -0.000092067 0.000760471 17 8 -0.000711067 0.001300493 -0.000613656 18 1 0.000110387 0.000047123 -0.000180436 19 1 0.000022422 -0.000042651 -0.000058836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513271 RMS 0.000471722 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 = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020578705 at pt 72 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.23223 # 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 2.705246 -1.115370 -0.078317 2 6 0 1.507370 -1.404241 0.578580 3 6 0 0.518597 -0.416874 0.692847 4 6 0 0.738181 0.861813 0.139620 5 6 0 1.951151 1.148786 -0.496859 6 6 0 2.931826 0.160341 -0.607598 7 1 0 -1.016301 -0.091475 2.181004 8 1 0 3.464553 -1.889265 -0.184672 9 1 0 1.334013 -2.399573 0.982804 10 6 0 -0.812030 -0.703281 1.285844 11 6 0 -0.369201 1.870014 0.187903 12 1 0 2.124602 2.135983 -0.922931 13 1 0 3.868257 0.378730 -1.117549 14 1 0 -0.214646 2.721685 -0.504963 15 8 0 -1.629392 1.325921 -0.241948 16 16 0 -2.035496 -0.290858 -0.032746 17 8 0 -1.692655 -1.131136 -1.173700 18 1 0 -0.530419 2.258273 1.213693 19 1 0 -0.932231 -1.755473 1.593152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421575 1.402007 0.000000 4 C 2.797515 2.432969 1.410432 0.000000 5 C 2.422857 2.805612 2.432880 1.399555 0.000000 6 C 1.399613 2.425698 2.801430 2.421255 1.396785 7 H 4.472449 3.264970 2.162499 2.855558 4.185088 8 H 1.089390 2.156007 3.408318 3.886733 3.408460 9 H 2.157646 1.088180 2.163348 3.420909 3.893728 10 C 3.794994 2.524121 1.484669 2.483245 3.774037 11 C 4.293672 3.794061 2.504598 1.498365 2.524501 12 H 3.409079 3.894701 3.421560 2.162102 1.089120 13 H 2.159846 3.410224 3.889826 3.407523 2.157205 14 H 4.840536 4.600290 3.438451 2.186891 2.676706 15 O 4.977525 4.238670 2.919766 2.442620 3.593973 16 S 4.812123 3.763674 2.658149 3.008595 4.263957 17 O 4.532289 3.658584 2.980571 3.406703 4.351262 18 H 4.849772 4.239099 2.920296 2.170963 3.211719 19 H 4.053983 2.665404 2.169631 3.428297 4.595298 6 7 8 9 10 6 C 0.000000 7 H 4.840187 0.000000 8 H 2.159525 5.376478 0.000000 9 H 3.411092 3.505278 2.482462 0.000000 10 C 4.283389 1.103333 4.675269 2.752225 0.000000 11 C 3.801656 2.870300 5.382254 4.664995 2.832564 12 H 2.157361 4.945831 4.306172 4.982783 4.643697 13 H 1.088415 5.912736 2.485365 4.307301 5.371418 14 H 4.058485 3.971263 5.907618 5.553294 3.910786 15 O 4.721968 2.873253 6.024033 4.915393 2.668312 16 S 5.020789 2.445241 5.729618 4.102634 1.845438 17 O 4.834688 3.576645 5.305632 3.926851 2.647247 18 H 4.439095 2.587100 5.925985 5.022445 2.975788 19 H 4.841961 1.766784 4.744499 2.433773 1.102721 11 12 13 14 15 11 C 0.000000 12 H 2.742945 0.000000 13 H 4.678053 2.483173 0.000000 14 H 1.108735 2.447412 4.747083 0.000000 15 O 1.438363 3.900309 5.646945 2.004704 0.000000 16 S 2.737626 4.897796 6.039821 3.551605 1.680078 17 O 3.551393 5.030746 5.762516 4.180424 2.628553 18 H 1.108595 3.410169 5.321252 1.807828 2.048393 19 H 3.928853 5.551426 5.911633 4.996194 3.653575 16 17 18 19 16 S 0.000000 17 O 1.457869 0.000000 18 H 3.212000 4.305640 0.000000 19 H 2.450680 2.936582 4.051617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8917339 0.8265224 0.6862682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7625903335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 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) = -0.756536142546E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.29D-02 Max=7.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000714626 0.000195342 0.000842653 2 6 0.000450376 0.000041930 0.000250271 3 6 0.000116959 -0.000274433 -0.000471656 4 6 -0.000085076 -0.000354385 -0.000752987 5 6 0.000126859 -0.000292207 -0.000412681 6 6 0.000495395 0.000099365 0.000480213 7 1 0.000035399 -0.000062985 -0.000018469 8 1 0.000066711 0.000059517 0.000137792 9 1 0.000046036 0.000013343 0.000040944 10 6 0.000156760 -0.000432479 -0.000400345 11 6 0.000009517 -0.000128484 -0.000845879 12 1 -0.000000214 -0.000039642 -0.000059327 13 1 0.000046458 0.000023729 0.000081777 14 1 -0.000046096 -0.000123858 -0.000110142 15 8 -0.000716793 0.000187886 0.001391041 16 16 -0.000818420 -0.000062704 0.000634179 17 8 -0.000716838 0.001151484 -0.000552653 18 1 0.000098488 0.000038979 -0.000175513 19 1 0.000019853 -0.000040397 -0.000059219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391041 RMS 0.000423694 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023245158 at pt 72 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 8.49806 # 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 2.714696 -1.112690 -0.067254 2 6 0 1.513383 -1.403911 0.582202 3 6 0 0.519807 -0.420149 0.686837 4 6 0 0.737149 0.857138 0.129815 5 6 0 1.952337 1.145456 -0.502238 6 6 0 2.938596 0.161385 -0.601516 7 1 0 -1.011103 -0.101044 2.179105 8 1 0 3.478674 -1.883245 -0.163770 9 1 0 1.341728 -2.398204 0.989725 10 6 0 -0.810000 -0.709186 1.280486 11 6 0 -0.368011 1.868085 0.176761 12 1 0 2.123988 2.131182 -0.932506 13 1 0 3.877458 0.381970 -1.106013 14 1 0 -0.217556 2.710551 -0.528356 15 8 0 -1.637332 1.327207 -0.228642 16 16 0 -2.039560 -0.290993 -0.029527 17 8 0 -1.699937 -1.120171 -1.179567 18 1 0 -0.515187 2.269560 1.199799 19 1 0 -0.928958 -1.762720 1.583902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421942 1.402116 0.000000 4 C 2.798169 2.433010 1.410310 0.000000 5 C 2.422731 2.804989 2.432521 1.399750 0.000000 6 C 1.399583 2.425402 2.801531 2.421835 1.396767 7 H 4.466669 3.258925 2.161568 2.859036 4.186328 8 H 1.089373 2.156062 3.408677 3.887396 3.408415 9 H 2.157497 1.088190 2.163330 3.420850 3.893112 10 C 3.795089 2.523560 1.484705 2.484167 3.774693 11 C 4.295071 3.796048 2.506872 1.498531 2.523340 12 H 3.408857 3.894107 3.421251 2.162183 1.089152 13 H 2.159872 3.410029 3.889927 3.408019 2.157208 14 H 4.840236 4.599814 3.438266 2.186273 2.675563 15 O 4.991922 4.247762 2.923115 2.446961 3.604665 16 S 4.824889 3.773089 2.660867 3.008938 4.268733 17 O 4.552612 3.675562 2.983413 3.400533 4.350970 18 H 4.845326 4.241570 2.927264 2.169826 3.201440 19 H 4.052785 2.664052 2.169365 3.428402 4.594707 6 7 8 9 10 6 C 0.000000 7 H 4.837442 0.000000 8 H 2.159587 5.368743 0.000000 9 H 3.410796 3.496767 2.482393 0.000000 10 C 4.283900 1.103537 4.675149 2.750865 0.000000 11 C 3.801603 2.881044 5.383810 4.667476 2.838289 12 H 2.157138 4.949116 4.306014 4.982192 4.644708 13 H 1.088411 5.909597 2.485568 4.307136 5.371989 14 H 4.057695 3.983105 5.907452 5.552955 3.913757 15 O 4.736802 2.868677 6.040259 4.923200 2.666241 16 S 5.031287 2.443738 5.744927 4.112459 1.844677 17 O 4.846907 3.576840 5.332179 3.948533 2.648161 18 H 4.429193 2.612420 5.920813 5.027950 2.994387 19 H 4.841095 1.766970 4.743006 2.431645 1.102791 11 12 13 14 15 11 C 0.000000 12 H 2.740392 0.000000 13 H 4.677398 2.482842 0.000000 14 H 1.108863 2.445778 4.746063 0.000000 15 O 1.438081 3.910157 5.663582 2.004803 0.000000 16 S 2.738293 4.900758 6.051678 3.546519 1.679287 17 O 3.541656 5.025409 5.776606 4.158841 2.626373 18 H 1.108806 3.395750 5.308022 1.808198 2.046383 19 H 3.934139 5.551150 5.910751 4.997788 3.651679 16 17 18 19 16 S 0.000000 17 O 1.457900 0.000000 18 H 3.223567 4.307586 0.000000 19 H 2.450014 2.940074 4.071612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980462 0.8232928 0.6840510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6611198150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000550 -0.000137 -0.000203 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 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) = -0.758789874596E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.99D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-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 0.000637370 0.000191288 0.000762101 2 6 0.000415316 0.000054280 0.000253063 3 6 0.000115212 -0.000248884 -0.000406823 4 6 -0.000071733 -0.000318386 -0.000654798 5 6 0.000112184 -0.000264902 -0.000372056 6 6 0.000424579 0.000094322 0.000411946 7 1 0.000030099 -0.000062116 -0.000018001 8 1 0.000056770 0.000057908 0.000124018 9 1 0.000042926 0.000014989 0.000040475 10 6 0.000137690 -0.000411154 -0.000377061 11 6 0.000002961 -0.000116524 -0.000760385 12 1 -0.000000815 -0.000036963 -0.000053580 13 1 0.000038846 0.000021621 0.000068869 14 1 -0.000045589 -0.000120217 -0.000093101 15 8 -0.000577126 0.000169151 0.001263336 16 16 -0.000721357 -0.000040638 0.000533504 17 8 -0.000701663 0.001022592 -0.000492495 18 1 0.000086817 0.000031089 -0.000170476 19 1 0.000017514 -0.000037456 -0.000058536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263336 RMS 0.000379187 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026261183 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 8.76390 # 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 2.724072 -1.109805 -0.056126 2 6 0 1.519563 -1.403393 0.586201 3 6 0 0.521100 -0.423415 0.681063 4 6 0 0.736202 0.852463 0.120295 5 6 0 1.953455 1.142135 -0.507614 6 6 0 2.945130 0.162500 -0.595705 7 1 0 -1.006204 -0.111404 2.177187 8 1 0 3.492652 -1.876916 -0.142843 9 1 0 1.349761 -2.396555 0.997271 10 6 0 -0.808015 -0.715415 1.274894 11 6 0 -0.366777 1.866096 0.165574 12 1 0 2.123227 2.126351 -0.942147 13 1 0 3.886174 0.385224 -1.095166 14 1 0 -0.220618 2.699013 -0.551880 15 8 0 -1.644727 1.328423 -0.215248 16 16 0 -2.043560 -0.291039 -0.026460 17 8 0 -1.707794 -1.109329 -1.185430 18 1 0 -0.500046 2.281005 1.185377 19 1 0 -0.925726 -1.770438 1.573867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396288 0.000000 3 C 2.422326 1.402242 0.000000 4 C 2.798794 2.433024 1.410175 0.000000 5 C 2.422587 2.804355 2.432188 1.399958 0.000000 6 C 1.399561 2.425111 2.801670 2.422409 1.396733 7 H 4.460880 3.252687 2.160647 2.862835 4.187971 8 H 1.089355 2.156110 3.409048 3.888029 3.408351 9 H 2.157337 1.088201 2.163319 3.420769 3.892487 10 C 3.795102 2.522941 1.484738 2.485145 3.775387 11 C 4.296334 3.797994 2.509166 1.498687 2.522058 12 H 3.408629 3.893501 3.420954 2.162270 1.089184 13 H 2.159907 3.409838 3.890065 3.408515 2.157205 14 H 4.839842 4.599260 3.438001 2.185651 2.674401 15 O 5.005666 4.256510 2.926281 2.451113 3.614844 16 S 4.837518 3.782662 2.663756 3.009354 4.273362 17 O 4.573485 3.693370 2.987013 3.395094 4.351237 18 H 4.840854 4.244128 2.934444 2.168743 3.191068 19 H 4.051461 2.662638 2.169073 3.428482 4.594054 6 7 8 9 10 6 C 0.000000 7 H 4.834976 0.000000 8 H 2.159649 5.360903 0.000000 9 H 3.410504 3.487792 2.482310 0.000000 10 C 4.284387 1.103740 4.674912 2.749420 0.000000 11 C 3.801382 2.892397 5.385206 4.669948 2.844201 12 H 2.156909 4.952891 4.305851 4.981593 4.645760 13 H 1.088407 5.906801 2.485771 4.306968 5.372523 14 H 4.056818 3.995422 5.907183 5.552547 3.916689 15 O 4.750886 2.864360 6.055750 4.930784 2.664185 16 S 5.041504 2.442219 5.760052 4.122603 1.843959 17 O 4.859529 3.577049 5.359181 3.971118 2.649144 18 H 4.419226 2.638845 5.915583 5.033562 3.013535 19 H 4.840126 1.767164 4.741360 2.429470 1.102867 11 12 13 14 15 11 C 0.000000 12 H 2.737681 0.000000 13 H 4.676540 2.482522 0.000000 14 H 1.108988 2.444148 4.744946 0.000000 15 O 1.437802 3.919509 5.679326 2.004975 0.000000 16 S 2.738925 4.903506 6.063102 3.541129 1.678501 17 O 3.532236 5.020511 5.790882 4.137215 2.624475 18 H 1.109013 3.381100 5.294694 1.808556 2.044372 19 H 3.939555 5.550802 5.909737 4.999197 3.649773 16 17 18 19 16 S 0.000000 17 O 1.457927 0.000000 18 H 3.235181 4.309727 0.000000 19 H 2.449331 2.943199 4.092227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9042225 0.8200858 0.6818562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5581301390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 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) = -0.760808750606E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-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 0.000563615 0.000184053 0.000682890 2 6 0.000377259 0.000062157 0.000246401 3 6 0.000111154 -0.000225098 -0.000349593 4 6 -0.000060681 -0.000284319 -0.000566386 5 6 0.000099967 -0.000238631 -0.000330921 6 6 0.000362235 0.000089170 0.000353793 7 1 0.000025655 -0.000060529 -0.000017594 8 1 0.000047447 0.000055753 0.000110582 9 1 0.000039251 0.000016005 0.000038671 10 6 0.000120291 -0.000386148 -0.000350125 11 6 -0.000005118 -0.000105200 -0.000683001 12 1 -0.000001058 -0.000034235 -0.000047684 13 1 0.000032289 0.000019678 0.000058089 14 1 -0.000045092 -0.000116787 -0.000077111 15 8 -0.000455495 0.000151331 0.001136704 16 16 -0.000632449 -0.000025343 0.000451493 17 8 -0.000670299 0.000908508 -0.000433597 18 1 0.000075629 0.000023511 -0.000165718 19 1 0.000015401 -0.000033878 -0.000056893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136704 RMS 0.000337775 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029807883 at pt 71 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.02974 # 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 2.733345 -1.106738 -0.044980 2 6 0 1.525854 -1.402711 0.590495 3 6 0 0.522459 -0.426673 0.675504 4 6 0 0.735331 0.847791 0.111047 5 6 0 1.954525 1.138835 -0.512940 6 6 0 2.951452 0.163690 -0.590114 7 1 0 -1.001564 -0.122503 2.175274 8 1 0 3.506438 -1.870318 -0.121978 9 1 0 1.358017 -2.394670 1.005292 10 6 0 -0.806074 -0.721940 1.269104 11 6 0 -0.365523 1.864042 0.154284 12 1 0 2.122366 2.121512 -0.951768 13 1 0 3.894466 0.388506 -1.084892 14 1 0 -0.223857 2.687024 -0.575620 15 8 0 -1.651604 1.329559 -0.201803 16 16 0 -2.047499 -0.291012 -0.023503 17 8 0 -1.716123 -1.098564 -1.191266 18 1 0 -0.485026 2.292648 1.170344 19 1 0 -0.922529 -1.778581 1.563120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396232 0.000000 3 C 2.422727 1.402383 0.000000 4 C 2.799391 2.433014 1.410030 0.000000 5 C 2.422426 2.803709 2.431878 1.400179 0.000000 6 C 1.399546 2.424826 2.801843 2.422977 1.396685 7 H 4.455087 3.246275 2.159740 2.866933 4.189980 8 H 1.089337 2.156151 3.409431 3.888631 3.408268 9 H 2.157166 1.088213 2.163314 3.420667 3.891852 10 C 3.795046 2.522270 1.484771 2.486178 3.776119 11 C 4.297467 3.799902 2.511485 1.498837 2.520661 12 H 3.408395 3.892884 3.420667 2.162362 1.089217 13 H 2.159948 3.409649 3.890237 3.409011 2.157197 14 H 4.839345 4.598613 3.437646 2.185025 2.673231 15 O 5.018756 4.264888 2.929261 2.455083 3.624547 16 S 4.849984 3.792323 2.666777 3.009836 4.277874 17 O 4.594759 3.711818 2.991241 3.390272 4.351981 18 H 4.836399 4.246827 2.941870 2.167716 3.180588 19 H 4.050034 2.661176 2.168757 3.428533 4.593341 6 7 8 9 10 6 C 0.000000 7 H 4.832765 0.000000 8 H 2.159710 5.352972 0.000000 9 H 3.410214 3.478394 2.482216 0.000000 10 C 4.284861 1.103941 4.674574 2.747893 0.000000 11 C 3.801006 2.904361 5.386450 4.672411 2.850300 12 H 2.156674 4.957110 4.305683 4.980984 4.646854 13 H 1.088404 5.904315 2.485972 4.306799 5.373032 14 H 4.055862 4.008203 5.906798 5.552047 3.919569 15 O 4.764258 2.860338 6.070501 4.938094 2.662168 16 S 5.051467 2.440695 5.774956 4.132957 1.843276 17 O 4.872467 3.577273 5.386477 3.994384 2.650181 18 H 4.409201 2.666393 5.910344 5.039345 3.033244 19 H 4.839066 1.767363 4.739591 2.427268 1.102949 11 12 13 14 15 11 C 0.000000 12 H 2.734818 0.000000 13 H 4.675497 2.482210 0.000000 14 H 1.109112 2.442551 4.743747 0.000000 15 O 1.437524 3.928420 5.694236 2.005221 0.000000 16 S 2.739509 4.906090 6.074146 3.535421 1.677729 17 O 3.523019 5.015999 5.805292 4.115405 2.622781 18 H 1.109217 3.366176 5.281269 1.808904 2.042360 19 H 3.945095 5.550385 5.908611 5.000398 3.647881 16 17 18 19 16 S 0.000000 17 O 1.457951 0.000000 18 H 3.246828 4.311975 0.000000 19 H 2.448630 2.945990 4.113464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102852 0.8169132 0.6796887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4545144202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 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) = -0.762607341058E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-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 0.000493423 0.000173868 0.000605796 2 6 0.000337243 0.000066340 0.000232232 3 6 0.000105167 -0.000202512 -0.000299340 4 6 -0.000051432 -0.000251706 -0.000487095 5 6 0.000090148 -0.000213318 -0.000289869 6 6 0.000307501 0.000083872 0.000304443 7 1 0.000021908 -0.000058235 -0.000017302 8 1 0.000038757 0.000053058 0.000097597 9 1 0.000035159 0.000016452 0.000035848 10 6 0.000104411 -0.000357884 -0.000320796 11 6 -0.000014262 -0.000093884 -0.000613088 12 1 -0.000000957 -0.000031436 -0.000041740 13 1 0.000026637 0.000017862 0.000049154 14 1 -0.000044733 -0.000113875 -0.000061961 15 8 -0.000350260 0.000135211 0.001015486 16 16 -0.000550668 -0.000015771 0.000383139 17 8 -0.000626591 0.000805533 -0.000376434 18 1 0.000065055 0.000016202 -0.000161648 19 1 0.000013495 -0.000029776 -0.000054424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015486 RMS 0.000299195 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034160698 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 9.29559 # 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 2.742482 -1.103517 -0.033862 2 6 0 1.532196 -1.401890 0.595000 3 6 0 0.523863 -0.429918 0.670135 4 6 0 0.734526 0.843131 0.102057 5 6 0 1.955573 1.135573 -0.518164 6 6 0 2.957588 0.164956 -0.584687 7 1 0 -0.997152 -0.134279 2.173378 8 1 0 3.519978 -1.863499 -0.101261 9 1 0 1.366392 -2.392590 1.013640 10 6 0 -0.804177 -0.728727 1.263149 11 6 0 -0.364269 1.861922 0.142822 12 1 0 2.121464 2.116695 -0.961272 13 1 0 3.902401 0.391828 -1.075070 14 1 0 -0.227309 2.674515 -0.599701 15 8 0 -1.657995 1.330605 -0.188312 16 16 0 -2.051375 -0.290930 -0.020624 17 8 0 -1.724822 -1.087848 -1.197049 18 1 0 -0.470133 2.304563 1.154589 19 1 0 -0.919365 -1.787093 1.551737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396168 0.000000 3 C 2.423142 1.402537 0.000000 4 C 2.799964 2.432979 1.409874 0.000000 5 C 2.422251 2.803052 2.431586 1.400411 0.000000 6 C 1.399537 2.424543 2.802047 2.423539 1.396623 7 H 4.449290 3.239709 2.158849 2.871308 4.192315 8 H 1.089319 2.156186 3.409825 3.889206 3.408167 9 H 2.156987 1.088226 2.163315 3.420545 3.891207 10 C 3.794930 2.521549 1.484804 2.487263 3.776891 11 C 4.298482 3.801778 2.513835 1.498982 2.519157 12 H 3.408154 3.892256 3.420387 2.162459 1.089249 13 H 2.159996 3.409462 3.890440 3.409506 2.157183 14 H 4.838735 4.597852 3.437186 2.184390 2.672071 15 O 5.031203 4.272871 2.932043 2.458882 3.633829 16 S 4.862256 3.802001 2.669891 3.010381 4.282300 17 O 4.616281 3.730715 2.995969 3.385964 4.353136 18 H 4.832009 4.249736 2.949595 2.166751 3.169966 19 H 4.048520 2.659676 2.168422 3.428557 4.592574 6 7 8 9 10 6 C 0.000000 7 H 4.830779 0.000000 8 H 2.159772 5.344964 0.000000 9 H 3.409926 3.468616 2.482110 0.000000 10 C 4.285329 1.104139 4.674145 2.746281 0.000000 11 C 3.800486 2.916936 5.387552 4.674867 2.856592 12 H 2.156433 4.961721 4.305509 4.980367 4.647994 13 H 1.088402 5.902103 2.486172 4.306627 5.373526 14 H 4.054834 4.021436 5.906283 5.551423 3.922377 15 O 4.776972 2.856602 6.084512 4.945077 2.660187 16 S 5.061197 2.439174 5.789598 4.143405 1.842619 17 O 4.885639 3.577510 5.413900 4.018097 2.651251 18 H 4.399121 2.695112 5.905157 5.045387 3.053559 19 H 4.837930 1.767564 4.737721 2.425048 1.103037 11 12 13 14 15 11 C 0.000000 12 H 2.731812 0.000000 13 H 4.674282 2.481905 0.000000 14 H 1.109236 2.441031 4.742483 0.000000 15 O 1.437246 3.936967 5.708384 2.005541 0.000000 16 S 2.740040 4.908570 6.084856 3.529364 1.676975 17 O 3.513902 5.011846 5.819790 4.093256 2.621246 18 H 1.109419 3.350900 5.267731 1.809243 2.040341 19 H 3.950758 5.549902 5.907388 5.001357 3.646010 16 17 18 19 16 S 0.000000 17 O 1.457975 0.000000 18 H 3.258533 4.314267 0.000000 19 H 2.447912 2.948480 4.135358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9162529 0.8137871 0.6775520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3510821547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000515 -0.000167 -0.000257 Rot= 1.000000 0.000224 0.000067 -0.000049 Ang= 0.03 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) = -0.764199555184E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427011 0.000161133 0.000531581 2 6 0.000296366 0.000067483 0.000212453 3 6 0.000097641 -0.000180885 -0.000255368 4 6 -0.000043704 -0.000220324 -0.000416233 5 6 0.000082358 -0.000188983 -0.000249545 6 6 0.000259517 0.000078469 0.000262592 7 1 0.000018735 -0.000055309 -0.000017128 8 1 0.000030741 0.000049858 0.000085175 9 1 0.000030814 0.000016385 0.000032305 10 6 0.000089918 -0.000327082 -0.000290076 11 6 -0.000024254 -0.000082263 -0.000550016 12 1 -0.000000574 -0.000028563 -0.000035864 13 1 0.000021755 0.000016157 0.000041789 14 1 -0.000044629 -0.000111784 -0.000047352 15 8 -0.000259386 0.000121327 0.000902207 16 16 -0.000475403 -0.000010729 0.000325036 17 8 -0.000573807 0.000711395 -0.000321626 18 1 0.000055132 0.000009018 -0.000158654 19 1 0.000011770 -0.000025303 -0.000051278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902207 RMS 0.000263315 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039653131 at pt 72 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 9.56144 # 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 2.751445 -1.100174 -0.022821 2 6 0 1.538527 -1.400955 0.599633 3 6 0 0.525291 -0.433140 0.664928 4 6 0 0.733782 0.838496 0.093308 5 6 0 1.956629 1.132366 -0.523231 6 6 0 2.963560 0.166298 -0.579369 7 1 0 -0.992937 -0.146656 2.171504 8 1 0 3.533210 -1.856520 -0.080785 9 1 0 1.374779 -2.390359 1.022163 10 6 0 -0.802324 -0.735738 1.257060 11 6 0 -0.363034 1.859741 0.131105 12 1 0 2.120584 2.111935 -0.970555 13 1 0 3.910039 0.395199 -1.065574 14 1 0 -0.231019 2.661393 -0.624283 15 8 0 -1.663940 1.331558 -0.174749 16 16 0 -2.055187 -0.290811 -0.017798 17 8 0 -1.733783 -1.077163 -1.202753 18 1 0 -0.455358 2.316854 1.137969 19 1 0 -0.916227 -1.795915 1.539801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396096 0.000000 3 C 2.423571 1.402704 0.000000 4 C 2.800516 2.432924 1.409708 0.000000 5 C 2.422061 2.802382 2.431309 1.400655 0.000000 6 C 1.399533 2.424262 2.802278 2.424098 1.396549 7 H 4.443495 3.233011 2.157976 2.875932 4.194929 8 H 1.089300 2.156216 3.410231 3.889758 3.408050 9 H 2.156798 1.088240 2.163320 3.420403 3.890551 10 C 3.794757 2.520776 1.484839 2.488404 3.777707 11 C 4.299392 3.803629 2.516226 1.499125 2.517552 12 H 3.407907 3.891616 3.420113 2.162561 1.089282 13 H 2.160050 3.409274 3.890669 3.410004 2.157166 14 H 4.837999 4.596948 3.436598 2.183742 2.670943 15 O 5.043017 4.280431 2.934612 2.462526 3.642751 16 S 4.874300 3.811617 2.673057 3.010985 4.286673 17 O 4.637892 3.749860 3.001068 3.382071 4.354643 18 H 4.827743 4.252939 2.957687 2.165852 3.159158 19 H 4.046932 2.658144 2.168071 3.428556 4.591757 6 7 8 9 10 6 C 0.000000 7 H 4.828987 0.000000 8 H 2.159833 5.336895 0.000000 9 H 3.409638 3.458506 2.481996 0.000000 10 C 4.285793 1.104336 4.673632 2.744581 0.000000 11 C 3.799836 2.930125 5.388526 4.677321 2.863086 12 H 2.156186 4.966667 4.305326 4.979740 4.649183 13 H 1.088399 5.900123 2.486372 4.306452 5.374013 14 H 4.053745 4.035106 5.905619 5.550637 3.925091 15 O 4.789081 2.853115 6.097789 4.951674 2.658227 16 S 5.070713 2.437663 5.803929 4.153828 1.841980 17 O 4.898963 3.577752 5.441270 4.042016 2.652333 18 H 4.388980 2.725081 5.900092 5.051799 3.074554 19 H 4.836725 1.767764 4.735764 2.422812 1.103129 11 12 13 14 15 11 C 0.000000 12 H 2.728666 0.000000 13 H 4.672909 2.481605 0.000000 14 H 1.109362 2.439640 4.741175 0.000000 15 O 1.436968 3.945240 5.721851 2.005942 0.000000 16 S 2.740515 4.911008 6.095274 3.522913 1.676243 17 O 3.504787 5.008035 5.834329 4.070593 2.619849 18 H 1.109618 3.335168 5.254051 1.809577 2.038310 19 H 3.956548 5.549360 5.906082 5.002036 3.644152 16 17 18 19 16 S 0.000000 17 O 1.458001 0.000000 18 H 3.270347 4.316562 0.000000 19 H 2.447179 2.950696 4.157973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9221408 0.8107203 0.6754498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2486207614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 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) = -0.765599122573E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 0.000364745 0.000146396 0.000460990 2 6 0.000255728 0.000066180 0.000188928 3 6 0.000088988 -0.000160219 -0.000216950 4 6 -0.000037315 -0.000190104 -0.000353140 5 6 0.000076025 -0.000165728 -0.000210643 6 6 0.000217499 0.000073001 0.000227002 7 1 0.000016036 -0.000051863 -0.000017045 8 1 0.000023461 0.000046213 0.000073431 9 1 0.000026387 0.000015864 0.000028324 10 6 0.000076725 -0.000294641 -0.000258795 11 6 -0.000035033 -0.000070254 -0.000493118 12 1 0.000000005 -0.000025626 -0.000030183 13 1 0.000017520 0.000014557 0.000035728 14 1 -0.000044875 -0.000110802 -0.000032918 15 8 -0.000180698 0.000110017 0.000798051 16 16 -0.000406336 -0.000009056 0.000274928 17 8 -0.000514888 0.000624956 -0.000269888 18 1 0.000045825 0.000001741 -0.000157092 19 1 0.000010202 -0.000020632 -0.000047608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798051 RMS 0.000230120 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 = 0.000000060 at pt 48 Maximum DWI gradient std dev = 0.046871755 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 9.82730 # 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 2.760194 -1.096747 -0.011907 2 6 0 1.544784 -1.399933 0.604307 3 6 0 0.526719 -0.436329 0.659859 4 6 0 0.733093 0.833902 0.084786 5 6 0 1.957722 1.129237 -0.528083 6 6 0 2.969388 0.167717 -0.574104 7 1 0 -0.988896 -0.159549 2.169656 8 1 0 3.546069 -1.849447 -0.060649 9 1 0 1.383069 -2.388026 1.030712 10 6 0 -0.800519 -0.742930 1.250871 11 6 0 -0.361841 1.857500 0.119037 12 1 0 2.119795 2.107273 -0.979506 13 1 0 3.917437 0.398627 -1.056280 14 1 0 -0.235043 2.647540 -0.649553 15 8 0 -1.669475 1.332414 -0.161073 16 16 0 -2.058928 -0.290673 -0.015004 17 8 0 -1.742894 -1.066496 -1.208352 18 1 0 -0.440689 2.329649 1.120313 19 1 0 -0.913112 -1.804983 1.527403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396017 0.000000 3 C 2.424012 1.402882 0.000000 4 C 2.801052 2.432851 1.409533 0.000000 5 C 2.421859 2.801700 2.431043 1.400910 0.000000 6 C 1.399534 2.423980 2.802530 2.424656 1.396463 7 H 4.437707 3.226207 2.157124 2.880777 4.197776 8 H 1.089281 2.156240 3.410647 3.890289 3.407917 9 H 2.156601 1.088255 2.163329 3.420243 3.889885 10 C 3.794531 2.519949 1.484876 2.489601 3.778568 11 C 4.300212 3.805467 2.518666 1.499269 2.515850 12 H 3.407653 3.890963 3.419842 2.162668 1.089314 13 H 2.160108 3.409083 3.890919 3.410505 2.157143 14 H 4.837119 4.595866 3.435853 2.183077 2.669872 15 O 5.054210 4.287539 2.936945 2.466028 3.651374 16 S 4.886072 3.821092 2.676233 3.011645 4.291022 17 O 4.659421 3.769051 3.006404 3.378496 4.356440 18 H 4.823666 4.256542 2.966231 2.165026 3.148106 19 H 4.045275 2.656582 2.167708 3.428534 4.590899 6 7 8 9 10 6 C 0.000000 7 H 4.827354 0.000000 8 H 2.159895 5.328783 0.000000 9 H 3.409350 3.448119 2.481875 0.000000 10 C 4.286258 1.104530 4.673038 2.742784 0.000000 11 C 3.799066 2.943930 5.389388 4.679781 2.869795 12 H 2.155931 4.971888 4.305135 4.979101 4.650426 13 H 1.088397 5.898333 2.486571 4.306273 5.374495 14 H 4.052604 4.049195 5.904787 5.549639 3.927678 15 O 4.800643 2.849814 6.110337 4.957827 2.656261 16 S 5.080028 2.436166 5.817890 4.164103 1.841350 17 O 4.912348 3.577989 5.468397 4.065894 2.653402 18 H 4.378770 2.756403 5.895231 5.058713 3.096330 19 H 4.835462 1.767961 4.733728 2.420556 1.103224 11 12 13 14 15 11 C 0.000000 12 H 2.725381 0.000000 13 H 4.671391 2.481306 0.000000 14 H 1.109491 2.438446 4.739844 0.000000 15 O 1.436692 3.953328 5.734713 2.006430 0.000000 16 S 2.740934 4.913464 6.105434 3.516007 1.675537 17 O 3.495572 5.004553 5.848851 4.047213 2.618579 18 H 1.109818 3.318850 5.240196 1.809909 2.036257 19 H 3.962471 5.548771 5.904703 5.002387 3.642293 16 17 18 19 16 S 0.000000 17 O 1.458032 0.000000 18 H 3.282336 4.318822 0.000000 19 H 2.446435 2.952669 4.181397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9279606 0.8077265 0.6733866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1479509465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 0.000066 -0.000051 Ang= 0.03 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) = -0.766820039503E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-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 0.000307036 0.000130237 0.000394854 2 6 0.000216541 0.000062963 0.000163424 3 6 0.000079571 -0.000140533 -0.000183414 4 6 -0.000032214 -0.000161170 -0.000297182 5 6 0.000070629 -0.000143751 -0.000173930 6 6 0.000180722 0.000067614 0.000196501 7 1 0.000013738 -0.000048033 -0.000017010 8 1 0.000016995 0.000042209 0.000062482 9 1 0.000022049 0.000014954 0.000024174 10 6 0.000064785 -0.000261568 -0.000227696 11 6 -0.000046567 -0.000057926 -0.000441701 12 1 0.000000675 -0.000022663 -0.000024828 13 1 0.000013826 0.000013057 0.000030722 14 1 -0.000045547 -0.000111183 -0.000018228 15 8 -0.000112080 0.000101538 0.000703315 16 16 -0.000343389 -0.000009706 0.000231398 17 8 -0.000452592 0.000545823 -0.000222033 18 1 0.000037053 -0.000005919 -0.000157272 19 1 0.000008770 -0.000015943 -0.000043577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703315 RMS 0.000199709 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056506732 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 10.09315 # 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 2.768686 -1.093275 -0.001177 2 6 0 1.550903 -1.398853 0.608941 3 6 0 0.528124 -0.439469 0.654909 4 6 0 0.732449 0.829365 0.076483 5 6 0 1.958876 1.126208 -0.532660 6 6 0 2.975086 0.169211 -0.568841 7 1 0 -0.985010 -0.172867 2.167839 8 1 0 3.558484 -1.842357 -0.040959 9 1 0 1.391158 -2.385638 1.039141 10 6 0 -0.798765 -0.750261 1.244616 11 6 0 -0.360713 1.855201 0.106519 12 1 0 2.119157 2.102752 -0.988013 13 1 0 3.924638 0.402121 -1.047075 14 1 0 -0.239451 2.632815 -0.675707 15 8 0 -1.674635 1.333170 -0.147230 16 16 0 -2.062591 -0.290536 -0.012226 17 8 0 -1.752035 -1.055836 -1.213824 18 1 0 -0.426113 2.343085 1.101420 19 1 0 -0.910019 -1.814230 1.514641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395929 0.000000 3 C 2.424465 1.403071 0.000000 4 C 2.801577 2.432762 1.409348 0.000000 5 C 2.421646 2.801005 2.430785 1.401176 0.000000 6 C 1.399541 2.423694 2.802798 2.425215 1.396365 7 H 4.431931 3.219326 2.156295 2.885811 4.200805 8 H 1.089261 2.156258 3.411072 3.890805 3.407770 9 H 2.156397 1.088272 2.163340 3.420066 3.889206 10 C 3.794254 2.519066 1.484917 2.490857 3.779475 11 C 4.300959 3.807306 2.521165 1.499416 2.514056 12 H 3.407392 3.890297 3.419571 2.162782 1.089346 13 H 2.160170 3.408888 3.891186 3.411010 2.157115 14 H 4.836075 4.594566 3.434914 2.182387 2.668889 15 O 5.064787 4.294164 2.939017 2.469397 3.659753 16 S 4.897525 3.830346 2.679375 3.012357 4.295371 17 O 4.680687 3.788077 3.011842 3.375135 4.358459 18 H 4.819858 4.260661 2.975322 2.164281 3.136747 19 H 4.043557 2.654989 2.167340 3.428497 4.590009 6 7 8 9 10 6 C 0.000000 7 H 4.825847 0.000000 8 H 2.159958 5.320651 0.000000 9 H 3.409060 3.437513 2.481748 0.000000 10 C 4.286724 1.104722 4.672365 2.740883 0.000000 11 C 3.798188 2.958352 5.390158 4.682260 2.876733 12 H 2.155667 4.977318 4.304934 4.978452 4.651729 13 H 1.088395 5.896688 2.486769 4.306091 5.374976 14 H 4.051421 4.063676 5.903760 5.548375 3.930099 15 O 4.811701 2.846625 6.122157 4.963477 2.654256 16 S 5.089143 2.434688 5.831420 4.174112 1.840722 17 O 4.925689 3.578212 5.495074 4.089485 2.654435 18 H 4.368485 2.789198 5.890668 5.066278 3.119000 19 H 4.834147 1.768153 4.731618 2.418269 1.103322 11 12 13 14 15 11 C 0.000000 12 H 2.721955 0.000000 13 H 4.669739 2.481007 0.000000 14 H 1.109624 2.437526 4.738517 0.000000 15 O 1.436417 3.961317 5.747037 2.007017 0.000000 16 S 2.741291 4.915994 6.115357 3.508565 1.674860 17 O 3.486147 5.001380 5.863281 4.022888 2.617435 18 H 1.110016 3.301801 5.226128 1.810240 2.034173 19 H 3.968535 5.548147 5.903263 5.002349 3.640410 16 17 18 19 16 S 0.000000 17 O 1.458070 0.000000 18 H 3.294574 4.321005 0.000000 19 H 2.445687 2.954432 4.205732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9337196 0.8048213 0.6713690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0499634447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 0.000066 -0.000052 Ang= 0.03 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) = -0.767876964621E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254467 0.000113438 0.000333956 2 6 0.000179821 0.000058391 0.000137659 3 6 0.000069828 -0.000122073 -0.000154153 4 6 -0.000028307 -0.000133616 -0.000247925 5 6 0.000065522 -0.000123269 -0.000140146 6 6 0.000148665 0.000062279 0.000170093 7 1 0.000011777 -0.000043975 -0.000016975 8 1 0.000011424 0.000037953 0.000052453 9 1 0.000017965 0.000013742 0.000020097 10 6 0.000054083 -0.000228899 -0.000197519 11 6 -0.000058812 -0.000045431 -0.000395080 12 1 0.000001335 -0.000019722 -0.000019926 13 1 0.000010593 0.000011655 0.000026553 14 1 -0.000046682 -0.000113132 -0.000002829 15 8 -0.000051626 0.000096013 0.000617832 16 16 -0.000286599 -0.000011768 0.000193441 17 8 -0.000389626 0.000474123 -0.000178745 18 1 0.000028715 -0.000014292 -0.000159434 19 1 0.000007458 -0.000011417 -0.000039352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617832 RMS 0.000172283 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 = 0.000000075 at pt 63 Maximum DWI gradient std dev = 0.069572188 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 10.35900 # 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 2.776874 -1.089802 0.009313 2 6 0 1.556823 -1.397742 0.613463 3 6 0 0.529483 -0.442546 0.650065 4 6 0 0.731844 0.824904 0.068396 5 6 0 1.960111 1.123304 -0.536905 6 6 0 2.980657 0.170776 -0.563539 7 1 0 -0.981265 -0.186512 2.166058 8 1 0 3.570385 -1.835330 -0.021827 9 1 0 1.398949 -2.383246 1.047321 10 6 0 -0.797068 -0.757687 1.238339 11 6 0 -0.359680 1.852841 0.093452 12 1 0 2.118723 2.098419 -0.995964 13 1 0 3.931673 0.405682 -1.037868 14 1 0 -0.244318 2.617059 -0.702935 15 8 0 -1.679446 1.333826 -0.133164 16 16 0 -2.066165 -0.290415 -0.009449 17 8 0 -1.761076 -1.045169 -1.219150 18 1 0 -0.411633 2.357294 1.081078 19 1 0 -0.906950 -1.823589 1.501622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395832 0.000000 3 C 2.424927 1.403271 0.000000 4 C 2.802095 2.432662 1.409155 0.000000 5 C 2.421424 2.800297 2.430531 1.401454 0.000000 6 C 1.399552 2.423404 2.803079 2.425775 1.396256 7 H 4.426182 3.212401 2.155492 2.891001 4.203964 8 H 1.089239 2.156271 3.411506 3.891311 3.407609 9 H 2.156185 1.088289 2.163354 3.419875 3.888517 10 C 3.793925 2.518123 1.484963 2.492173 3.780430 11 C 4.301651 3.809159 2.523734 1.499569 2.512172 12 H 3.407124 3.889618 3.419298 2.162901 1.089377 13 H 2.160236 3.408686 3.891466 3.411521 2.157081 14 H 4.834844 4.593000 3.433739 2.181666 2.668030 15 O 5.074747 4.300274 2.940801 2.472639 3.667929 16 S 4.908604 3.839301 2.682441 3.013112 4.299734 17 O 4.701500 3.806735 3.017247 3.371883 4.360615 18 H 4.816402 4.265417 2.985059 2.163628 3.125024 19 H 4.041781 2.653366 2.166972 3.428454 4.589097 6 7 8 9 10 6 C 0.000000 7 H 4.824435 0.000000 8 H 2.160022 5.312528 0.000000 9 H 3.408768 3.426752 2.481616 0.000000 10 C 4.287192 1.104912 4.671614 2.738872 0.000000 11 C 3.797214 2.973386 5.390854 4.684770 2.883909 12 H 2.155395 4.982892 4.304724 4.977791 4.653095 13 H 1.088393 5.895150 2.486967 4.305905 5.375457 14 H 4.050209 4.078507 5.902511 5.546780 3.932301 15 O 4.822288 2.843468 6.133243 4.968570 2.652177 16 S 5.098050 2.433236 5.844451 4.183744 1.840089 17 O 4.938864 3.578411 5.521088 4.112554 2.655412 18 H 4.358125 2.823581 5.886507 5.074649 3.142673 19 H 4.832792 1.768337 4.729436 2.415943 1.103421 11 12 13 14 15 11 C 0.000000 12 H 2.718386 0.000000 13 H 4.667962 2.480706 0.000000 14 H 1.109761 2.436969 4.737222 0.000000 15 O 1.436145 3.969271 5.758871 2.007714 0.000000 16 S 2.741574 4.918641 6.125051 3.500494 1.674222 17 O 3.476391 4.998479 5.877518 3.997368 2.616419 18 H 1.110215 3.283874 5.211817 1.810573 2.032048 19 H 3.974743 5.547502 5.901774 5.001851 3.638481 16 17 18 19 16 S 0.000000 17 O 1.458118 0.000000 18 H 3.307127 4.323054 0.000000 19 H 2.444941 2.956023 4.231072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9394205 0.8020212 0.6694058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9556408925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000459 -0.000194 -0.000364 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 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) = -0.768785509109E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 0.000207577 0.000096768 0.000279115 2 6 0.000146589 0.000052991 0.000113169 3 6 0.000060158 -0.000105029 -0.000128723 4 6 -0.000025585 -0.000107641 -0.000205021 5 6 0.000060297 -0.000104583 -0.000110040 6 6 0.000120918 0.000057091 0.000146974 7 1 0.000010107 -0.000039854 -0.000016899 8 1 0.000006822 0.000033574 0.000043467 9 1 0.000014276 0.000012333 0.000016305 10 6 0.000044628 -0.000197690 -0.000169005 11 6 -0.000071596 -0.000032986 -0.000352615 12 1 0.000001891 -0.000016874 -0.000015595 13 1 0.000007757 0.000010341 0.000023038 14 1 -0.000048275 -0.000116768 0.000013686 15 8 0.000002239 0.000093476 0.000541218 16 16 -0.000236169 -0.000014405 0.000160395 17 8 -0.000328606 0.000410172 -0.000140644 18 1 0.000020709 -0.000023691 -0.000163720 19 1 0.000006264 -0.000007227 -0.000035104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541218 RMS 0.000148137 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.087316805 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 10.62485 # 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 2.784712 -1.086370 0.019506 2 6 0 1.562491 -1.396627 0.617811 3 6 0 0.530773 -0.445546 0.645326 4 6 0 0.731265 0.820536 0.060531 5 6 0 1.961435 1.120548 -0.540768 6 6 0 2.986094 0.172408 -0.558173 7 1 0 -0.977653 -0.200383 2.164322 8 1 0 3.581702 -1.828446 -0.003363 9 1 0 1.406360 -2.380892 1.055145 10 6 0 -0.795435 -0.765161 1.232083 11 6 0 -0.358776 1.850410 0.079755 12 1 0 2.118527 2.094316 -1.003268 13 1 0 3.938551 0.409306 -1.028598 14 1 0 -0.249728 2.600111 -0.731384 15 8 0 -1.683923 1.334383 -0.118829 16 16 0 -2.069636 -0.290328 -0.006667 17 8 0 -1.769886 -1.034476 -1.224320 18 1 0 -0.397268 2.372379 1.059081 19 1 0 -0.903911 -1.832991 1.488460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395727 0.000000 3 C 2.425396 1.403479 0.000000 4 C 2.802610 2.432552 1.408953 0.000000 5 C 2.421194 2.799576 2.430280 1.401743 0.000000 6 C 1.399567 2.423108 2.803368 2.426338 1.396137 7 H 4.420475 3.205468 2.154716 2.896310 4.207208 8 H 1.089216 2.156279 3.411946 3.891810 3.407438 9 H 2.155966 1.088308 2.163369 3.419671 3.887817 10 C 3.793544 2.517120 1.485015 2.493549 3.781433 11 C 4.302305 3.811039 2.526377 1.499733 2.510204 12 H 3.406851 3.888927 3.419024 2.163025 1.089408 13 H 2.160304 3.408478 3.891753 3.412037 2.157043 14 H 4.833405 4.591119 3.432279 2.180908 2.667337 15 O 5.084081 4.305840 2.942271 2.475751 3.675921 16 S 4.919254 3.847884 2.685389 3.013898 4.304110 17 O 4.721669 3.824832 3.022490 3.368630 4.362812 18 H 4.813384 4.270922 2.995523 2.163078 3.112889 19 H 4.039952 2.651713 2.166610 3.428409 4.588176 6 7 8 9 10 6 C 0.000000 7 H 4.823094 0.000000 8 H 2.160088 5.304447 0.000000 9 H 3.408473 3.415905 2.481481 0.000000 10 C 4.287659 1.105100 4.670785 2.736749 0.000000 11 C 3.796155 2.989009 5.391498 4.687323 2.891322 12 H 2.155113 4.988547 4.304504 4.977121 4.654523 13 H 1.088392 5.893685 2.487164 4.305715 5.375936 14 H 4.048986 4.093623 5.901016 5.544790 3.934216 15 O 4.832418 2.840264 6.143584 4.973060 2.649992 16 S 5.106729 2.431812 5.856914 4.192904 1.839445 17 O 4.951734 3.578580 5.546226 4.134892 2.656314 18 H 4.347703 2.859633 5.882850 5.083962 3.167432 19 H 4.831404 1.768513 4.727185 2.413568 1.103520 11 12 13 14 15 11 C 0.000000 12 H 2.714675 0.000000 13 H 4.666074 2.480400 0.000000 14 H 1.109905 2.436880 4.735995 0.000000 15 O 1.435874 3.977231 5.770240 2.008533 0.000000 16 S 2.741764 4.921428 6.134504 3.491692 1.673631 17 O 3.466180 4.995794 5.891441 3.970401 2.615529 18 H 1.110412 3.264940 5.197249 1.810910 2.029874 19 H 3.981088 5.546853 5.900248 5.000805 3.636489 16 17 18 19 16 S 0.000000 17 O 1.458178 0.000000 18 H 3.320036 4.324888 0.000000 19 H 2.444203 2.957484 4.257486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9450613 0.7993436 0.6675082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8660359079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000441 -0.000199 -0.000399 Rot= 1.000000 0.000248 0.000065 -0.000051 Ang= 0.03 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) = -0.769562363000E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166914 0.000081032 0.000231066 2 6 0.000117631 0.000047285 0.000091196 3 6 0.000050924 -0.000089625 -0.000106802 4 6 -0.000023977 -0.000083515 -0.000168273 5 6 0.000054680 -0.000087939 -0.000084194 6 6 0.000097215 0.000052068 0.000126587 7 1 0.000008690 -0.000035833 -0.000016747 8 1 0.000003227 0.000029241 0.000035634 9 1 0.000011098 0.000010837 0.000012970 10 6 0.000036463 -0.000168941 -0.000142893 11 6 -0.000084659 -0.000020796 -0.000313931 12 1 0.000002276 -0.000014211 -0.000011914 13 1 0.000005308 0.000009119 0.000020037 14 1 -0.000050254 -0.000122028 0.000031578 15 8 0.000050738 0.000093877 0.000473068 16 16 -0.000192431 -0.000016976 0.000131932 17 8 -0.000271979 0.000354293 -0.000108229 18 1 0.000012949 -0.000034361 -0.000170064 19 1 0.000005188 -0.000003526 -0.000031023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473068 RMS 0.000127623 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.111071014 at pt 142 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.89069 # 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 2.792162 -1.083017 0.029351 2 6 0 1.567865 -1.395527 0.621947 3 6 0 0.531979 -0.448456 0.640699 4 6 0 0.730702 0.816279 0.052898 5 6 0 1.962842 1.117957 -0.544215 6 6 0 2.991381 0.174096 -0.552735 7 1 0 -0.974174 -0.214381 2.162641 8 1 0 3.592383 -1.821775 0.014337 9 1 0 1.413332 -2.378612 1.062542 10 6 0 -0.793876 -0.772642 1.225894 11 6 0 -0.358038 1.847887 0.065373 12 1 0 2.118579 2.090477 -1.009862 13 1 0 3.945265 0.412984 -1.019243 14 1 0 -0.255759 2.581821 -0.761125 15 8 0 -1.688071 1.334842 -0.104196 16 16 0 -2.072991 -0.290287 -0.003875 17 8 0 -1.778343 -1.023736 -1.229329 18 1 0 -0.383063 2.388385 1.035261 19 1 0 -0.900912 -1.842375 1.475261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395613 0.000000 3 C 2.425869 1.403694 0.000000 4 C 2.803123 2.432437 1.408744 0.000000 5 C 2.420958 2.798847 2.430029 1.402042 0.000000 6 C 1.399588 2.422806 2.803661 2.426903 1.396008 7 H 4.414832 3.198564 2.153972 2.901703 4.210494 8 H 1.089193 2.156281 3.412390 3.892304 3.407258 9 H 2.155741 1.088329 2.163385 3.419459 3.887110 10 C 3.793114 2.516061 1.485073 2.494981 3.782479 11 C 4.302936 3.812954 2.529096 1.499908 2.508162 12 H 3.406573 3.888227 3.418747 2.163155 1.089438 13 H 2.160374 3.408262 3.892044 3.412557 2.156998 14 H 4.831740 4.588877 3.430485 2.180109 2.666859 15 O 5.092776 4.310838 2.943407 2.478719 3.683723 16 S 4.929426 3.856040 2.688190 3.014699 4.308488 17 O 4.741024 3.842209 3.027465 3.365274 4.364939 18 H 4.810878 4.277259 3.006767 2.162643 3.100323 19 H 4.038078 2.650034 2.166259 3.428371 4.587258 6 7 8 9 10 6 C 0.000000 7 H 4.821805 0.000000 8 H 2.160156 5.296448 0.000000 9 H 3.408177 3.405041 2.481343 0.000000 10 C 4.288123 1.105286 4.669884 2.734519 0.000000 11 C 3.795028 3.005181 5.392110 4.689925 2.898955 12 H 2.154823 4.994224 4.304276 4.976443 4.656012 13 H 1.088390 5.892271 2.487360 4.305522 5.376412 14 H 4.047775 4.108927 5.899253 5.542339 3.935764 15 O 4.842085 2.836952 6.153167 4.976919 2.647680 16 S 5.115150 2.430423 5.868752 4.201523 1.838786 17 O 4.964156 3.578716 5.570302 4.156339 2.657132 18 H 4.337243 2.897377 5.879787 5.094315 3.193305 19 H 4.829996 1.768678 4.724873 2.411144 1.103617 11 12 13 14 15 11 C 0.000000 12 H 2.710832 0.000000 13 H 4.664092 2.480091 0.000000 14 H 1.110053 2.437370 4.734879 0.000000 15 O 1.435603 3.985198 5.781142 2.009485 0.000000 16 S 2.741833 4.924359 6.143694 3.482063 1.673102 17 O 3.455393 4.993245 5.904913 3.941766 2.614759 18 H 1.110607 3.244918 5.182434 1.811250 2.027649 19 H 3.987547 5.546214 5.898697 4.999116 3.634420 16 17 18 19 16 S 0.000000 17 O 1.458254 0.000000 18 H 3.333309 4.326401 0.000000 19 H 2.443479 2.958862 4.284985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9506360 0.7968042 0.6656890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7821846417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000420 -0.000205 -0.000436 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 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) = -0.770225195403E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-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 0.000132870 0.000066975 0.000190323 2 6 0.000093431 0.000041746 0.000072625 3 6 0.000042463 -0.000076100 -0.000088209 4 6 -0.000023362 -0.000061520 -0.000137562 5 6 0.000048636 -0.000073532 -0.000062935 6 6 0.000077410 0.000047262 0.000108687 7 1 0.000007490 -0.000032075 -0.000016503 8 1 0.000000618 0.000025139 0.000029032 9 1 0.000008495 0.000009372 0.000010198 10 6 0.000029595 -0.000143507 -0.000119913 11 6 -0.000097535 -0.000009130 -0.000278945 12 1 0.000002461 -0.000011821 -0.000008916 13 1 0.000003250 0.000007995 0.000017455 14 1 -0.000052464 -0.000128611 0.000050827 15 8 0.000094482 0.000096815 0.000413032 16 16 -0.000155508 -0.000019100 0.000107648 17 8 -0.000221973 0.000306882 -0.000081408 18 1 0.000005398 -0.000046368 -0.000178130 19 1 0.000004244 -0.000000422 -0.000027305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413032 RMS 0.000111065 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 = 0.000000091 at pt 112 Maximum DWI gradient std dev = 0.141753786 at pt 188 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 11.15653 # 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 2.799201 -1.079769 0.038817 2 6 0 1.572926 -1.394458 0.625858 3 6 0 0.533089 -0.451269 0.636201 4 6 0 0.730144 0.812144 0.045512 5 6 0 1.964314 1.115543 -0.547238 6 6 0 2.996496 0.175829 -0.547238 7 1 0 -0.970832 -0.228430 2.161028 8 1 0 3.602401 -1.815363 0.031212 9 1 0 1.419845 -2.376428 1.069488 10 6 0 -0.792396 -0.780094 1.219810 11 6 0 -0.357502 1.845246 0.050298 12 1 0 2.118863 2.086921 -1.015721 13 1 0 3.951791 0.416700 -1.009819 14 1 0 -0.262475 2.562079 -0.792125 15 8 0 -1.691877 1.335210 -0.089265 16 16 0 -2.076219 -0.290297 -0.001073 17 8 0 -1.786353 -1.012926 -1.234182 18 1 0 -0.369085 2.405277 1.009516 19 1 0 -0.897965 -1.851692 1.462113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395491 0.000000 3 C 2.426343 1.403914 0.000000 4 C 2.803635 2.432319 1.408530 0.000000 5 C 2.420721 2.798114 2.429780 1.402347 0.000000 6 C 1.399611 2.422500 2.803953 2.427467 1.395873 7 H 4.409275 3.191720 2.153261 2.907150 4.213792 8 H 1.089168 2.156278 3.412835 3.892795 3.407072 9 H 2.155512 1.088350 2.163403 3.419240 3.886401 10 C 3.792640 2.514949 1.485138 2.496463 3.783563 11 C 4.303558 3.814906 2.531880 1.500099 2.506062 12 H 3.406294 3.887523 3.418470 2.163287 1.089467 13 H 2.160445 3.408039 3.892335 3.413078 2.156948 14 H 4.829842 4.586236 3.428309 2.179266 2.666650 15 O 5.100814 4.315255 2.944195 2.481522 3.691304 16 S 4.939087 3.863739 2.690821 3.015497 4.312841 17 O 4.759443 3.858765 3.032096 3.361734 4.366896 18 H 4.808933 4.284460 3.018798 2.162333 3.087337 19 H 4.036170 2.648337 2.165925 3.428340 4.586351 6 7 8 9 10 6 C 0.000000 7 H 4.820562 0.000000 8 H 2.160225 5.288566 0.000000 9 H 3.407881 3.394214 2.481202 0.000000 10 C 4.288583 1.105470 4.668917 2.732195 0.000000 11 C 3.793850 3.021835 5.392704 4.692573 2.906768 12 H 2.154527 4.999880 4.304042 4.975763 4.657553 13 H 1.088388 5.890898 2.487554 4.305326 5.376883 14 H 4.046609 4.124297 5.897215 5.539373 3.936854 15 O 4.851262 2.833495 6.161981 4.980139 2.645233 16 S 5.123281 2.429072 5.879932 4.209574 1.838113 17 O 4.976010 3.578821 5.593192 4.176810 2.657863 18 H 4.326784 2.936749 5.877380 5.105740 3.220249 19 H 4.828577 1.768833 4.722509 2.408681 1.103711 11 12 13 14 15 11 C 0.000000 12 H 2.706878 0.000000 13 H 4.662038 2.479778 0.000000 14 H 1.110205 2.438552 4.733928 0.000000 15 O 1.435330 3.993135 5.791551 2.010575 0.000000 16 S 2.741746 4.927412 6.152587 3.471525 1.672654 17 O 3.443930 4.990741 5.917810 3.911302 2.614097 18 H 1.110797 3.223790 5.167410 1.811591 2.025375 19 H 3.994079 5.545591 5.897133 4.996680 3.632274 16 17 18 19 16 S 0.000000 17 O 1.458346 0.000000 18 H 3.346897 4.327464 0.000000 19 H 2.442775 2.960197 4.313507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9561377 0.7944142 0.6639598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7049632591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000397 -0.000211 -0.000473 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 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) = -0.770792301492E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.82D-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 0.000105460 0.000055094 0.000157156 2 6 0.000074248 0.000036702 0.000057826 3 6 0.000035043 -0.000064560 -0.000072914 4 6 -0.000023675 -0.000042010 -0.000112684 5 6 0.000042569 -0.000061502 -0.000046279 6 6 0.000061374 0.000042960 0.000093276 7 1 0.000006518 -0.000028737 -0.000016222 8 1 -0.000001093 0.000021442 0.000023679 9 1 0.000006475 0.000008047 0.000008015 10 6 0.000024036 -0.000122088 -0.000100569 11 6 -0.000109550 0.000001621 -0.000247882 12 1 0.000002454 -0.000009768 -0.000006593 13 1 0.000001595 0.000006988 0.000015255 14 1 -0.000054662 -0.000135932 0.000071012 15 8 0.000133449 0.000101653 0.000360797 16 16 -0.000125574 -0.000020372 0.000087562 17 8 -0.000180202 0.000267893 -0.000060120 18 1 -0.000001910 -0.000059486 -0.000187267 19 1 0.000003443 0.000002055 -0.000024048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360797 RMS 0.000098620 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.179100885 at pt 186 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 11.42236 # 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 2.805829 -1.076633 0.047894 2 6 0 1.577676 -1.393425 0.629553 3 6 0 0.534102 -0.453984 0.631845 4 6 0 0.729585 0.808132 0.038385 5 6 0 1.965827 1.113308 -0.549847 6 6 0 3.001420 0.177601 -0.541706 7 1 0 -0.967628 -0.242479 2.159486 8 1 0 3.611769 -1.809226 0.047249 9 1 0 1.425914 -2.374346 1.076002 10 6 0 -0.790999 -0.787497 1.213851 11 6 0 -0.357199 1.842446 0.034569 12 1 0 2.119338 2.083654 -1.020870 13 1 0 3.958102 0.420442 -1.000370 14 1 0 -0.269913 2.540832 -0.824230 15 8 0 -1.695318 1.335497 -0.074073 16 16 0 -2.079318 -0.290357 0.001736 17 8 0 -1.793878 -1.002028 -1.238885 18 1 0 -0.355423 2.422927 0.981836 19 1 0 -0.895081 -1.860911 1.449067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395364 0.000000 3 C 2.426815 1.404137 0.000000 4 C 2.804143 2.432199 1.408313 0.000000 5 C 2.420483 2.797383 2.429534 1.402656 0.000000 6 C 1.399638 2.422192 2.804243 2.428026 1.395731 7 H 4.403817 3.184956 2.152583 2.912625 4.217084 8 H 1.089143 2.156270 3.413278 3.893280 3.406883 9 H 2.155279 1.088373 2.163422 3.419019 3.885694 10 C 3.792127 2.513798 1.485213 2.497985 3.784677 11 C 4.304177 3.816884 2.534708 1.500306 2.503924 12 H 3.406015 3.886820 3.418193 2.163421 1.089495 13 H 2.160515 3.407813 3.892624 3.413596 2.156894 14 H 4.827715 4.583169 3.425714 2.178382 2.666766 15 O 5.108186 4.319096 2.944635 2.484132 3.698609 16 S 4.948234 3.870984 2.693283 3.016282 4.317142 17 O 4.776889 3.874484 3.036358 3.357970 4.368615 18 H 4.807565 4.292495 3.031561 2.162152 3.073981 19 H 4.034242 2.646635 2.165609 3.428317 4.585459 6 7 8 9 10 6 C 0.000000 7 H 4.819362 0.000000 8 H 2.160296 5.280826 0.000000 9 H 3.407585 3.383465 2.481060 0.000000 10 C 4.289037 1.105652 4.667897 2.729798 0.000000 11 C 3.792640 3.038883 5.393290 4.695254 2.914702 12 H 2.154229 5.005489 4.303806 4.975085 4.659136 13 H 1.088386 5.889564 2.487745 4.305129 5.377347 14 H 4.045528 4.139587 5.894907 5.535854 3.937394 15 O 4.859912 2.829898 6.170022 4.982739 2.642658 16 S 5.131102 2.427762 5.890459 4.217073 1.837426 17 O 4.987230 3.578900 5.614867 4.196310 2.658515 18 H 4.316371 2.977590 5.875643 5.118189 3.248134 19 H 4.827156 1.768978 4.720113 2.406203 1.103802 11 12 13 14 15 11 C 0.000000 12 H 2.702844 0.000000 13 H 4.659937 2.479465 0.000000 14 H 1.110359 2.440533 4.733201 0.000000 15 O 1.435048 4.000970 5.801423 2.011802 0.000000 16 S 2.741464 4.930554 6.161160 3.460028 1.672305 17 O 3.431730 4.988208 5.930058 3.878952 2.613527 18 H 1.110979 3.201621 5.152241 1.811929 2.023058 19 H 4.000622 5.544989 5.895566 4.993401 3.630063 16 17 18 19 16 S 0.000000 17 O 1.458455 0.000000 18 H 3.360702 4.327940 0.000000 19 H 2.442094 2.961520 4.342903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9615637 0.7921762 0.6623279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6348760252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000372 -0.000219 -0.000509 Rot= 1.000000 0.000275 0.000064 -0.000049 Ang= 0.03 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) = -0.771282028266E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-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 0.000084506 0.000045764 0.000131282 2 6 0.000059695 0.000032436 0.000046708 3 6 0.000028881 -0.000055247 -0.000060794 4 6 -0.000024543 -0.000025203 -0.000093493 5 6 0.000036763 -0.000051737 -0.000033739 6 6 0.000049016 0.000039204 0.000080589 7 1 0.000005760 -0.000025944 -0.000015957 8 1 -0.000002073 0.000018300 0.000019525 9 1 0.000004996 0.000006927 0.000006387 10 6 0.000019717 -0.000104999 -0.000085167 11 6 -0.000120052 0.000011092 -0.000221356 12 1 0.000002310 -0.000008091 -0.000004861 13 1 0.000000357 0.000006132 0.000013432 14 1 -0.000056561 -0.000143153 0.000091280 15 8 0.000167254 0.000107466 0.000316142 16 16 -0.000102393 -0.000020841 0.000071628 17 8 -0.000147556 0.000237154 -0.000043714 18 1 -0.000008879 -0.000073201 -0.000196506 19 1 0.000002802 0.000003939 -0.000021387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316142 RMS 0.000090101 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 = 0.000000133 at pt 23 Maximum DWI gradient std dev = 0.221000794 at pt 276 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 11.68820 # 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 2.812075 -1.073600 0.056602 2 6 0 1.582146 -1.392424 0.633058 3 6 0 0.535029 -0.456611 0.627635 4 6 0 0.729024 0.804241 0.031519 5 6 0 1.967358 1.111249 -0.552074 6 6 0 3.006150 0.179411 -0.536161 7 1 0 -0.964554 -0.256516 2.158012 8 1 0 3.620541 -1.803344 0.062494 9 1 0 1.431590 -2.372360 1.082130 10 6 0 -0.789683 -0.794845 1.208017 11 6 0 -0.357145 1.839446 0.018266 12 1 0 2.119959 2.080668 -1.025361 13 1 0 3.964187 0.424208 -0.990936 14 1 0 -0.278077 2.518088 -0.857191 15 8 0 -1.698358 1.335712 -0.058691 16 16 0 -2.082295 -0.290455 0.004554 17 8 0 -1.800949 -0.991033 -1.243444 18 1 0 -0.342169 2.441124 0.952297 19 1 0 -0.892269 -1.870027 1.436123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395233 0.000000 3 C 2.427281 1.404361 0.000000 4 C 2.804641 2.432078 1.408096 0.000000 5 C 2.420247 2.796660 2.429293 1.402963 0.000000 6 C 1.399668 2.421885 2.804529 2.428574 1.395587 7 H 4.398462 3.178278 2.151938 2.918113 4.220362 8 H 1.089119 2.156259 3.413716 3.893755 3.406694 9 H 2.155046 1.088396 2.163442 3.418797 3.884997 10 C 3.791585 2.512618 1.485297 2.499539 3.785815 11 C 4.304795 3.818874 2.537554 1.500530 2.501774 12 H 3.405741 3.886125 3.417921 2.163553 1.089523 13 H 2.160585 3.407584 3.892909 3.414105 2.156838 14 H 4.825378 4.579670 3.422671 2.177460 2.667259 15 O 5.114888 4.322378 2.944738 2.486521 3.705575 16 S 4.956902 3.877819 2.695593 3.017052 4.321377 17 O 4.793425 3.889436 3.040286 3.353998 4.370095 18 H 4.806746 4.301278 3.044955 2.162100 3.060329 19 H 4.032311 2.644947 2.165312 3.428295 4.584583 6 7 8 9 10 6 C 0.000000 7 H 4.818203 0.000000 8 H 2.160367 5.273231 0.000000 9 H 3.407292 3.372806 2.480915 0.000000 10 C 4.289484 1.105833 4.666837 2.727353 0.000000 11 C 3.791418 3.056225 5.393872 4.697945 2.922684 12 H 2.153933 5.011039 4.303571 4.974417 4.660748 13 H 1.088385 5.888271 2.487931 4.304932 5.377803 14 H 4.044578 4.154651 5.892352 5.531763 3.937302 15 O 4.867998 2.826205 6.177301 4.984761 2.639983 16 S 5.138620 2.426495 5.900384 4.224084 1.836730 17 O 4.997839 3.578963 5.635413 4.214934 2.659100 18 H 4.306052 3.019665 5.874549 5.131540 3.276760 19 H 4.825739 1.769114 4.717706 2.403740 1.103890 11 12 13 14 15 11 C 0.000000 12 H 2.698776 0.000000 13 H 4.657821 2.479157 0.000000 14 H 1.110510 2.443399 4.732760 0.000000 15 O 1.434755 4.008610 5.810708 2.013160 0.000000 16 S 2.740950 4.933750 6.169415 3.447567 1.672073 17 O 3.418785 4.985622 5.941672 3.844770 2.613026 18 H 1.111150 3.178543 5.137003 1.812257 2.020714 19 H 4.007101 5.544403 5.894004 4.989195 3.627811 16 17 18 19 16 S 0.000000 17 O 1.458582 0.000000 18 H 3.374579 4.327704 0.000000 19 H 2.441434 2.962838 4.372953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9669197 0.7900824 0.6607923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5718966625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000346 -0.000229 -0.000542 Rot= 1.000000 0.000284 0.000063 -0.000049 Ang= 0.03 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) = -0.771712089741E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069314 0.000038929 0.000112118 2 6 0.000049270 0.000029031 0.000038748 3 6 0.000024011 -0.000048112 -0.000051715 4 6 -0.000025677 -0.000011311 -0.000079563 5 6 0.000031708 -0.000044047 -0.000024571 6 6 0.000040080 0.000036257 0.000070825 7 1 0.000005212 -0.000023778 -0.000015798 8 1 -0.000002515 0.000015779 0.000016457 9 1 0.000003975 0.000006033 0.000005224 10 6 0.000016520 -0.000092251 -0.000073682 11 6 -0.000128475 0.000018893 -0.000200069 12 1 0.000002098 -0.000006772 -0.000003609 13 1 -0.000000489 0.000005457 0.000012011 14 1 -0.000057901 -0.000149418 0.000110559 15 8 0.000195364 0.000113258 0.000278852 16 16 -0.000085438 -0.000020623 0.000059848 17 8 -0.000124015 0.000214128 -0.000031422 18 1 -0.000015367 -0.000086794 -0.000204836 19 1 0.000002323 0.000005340 -0.000019376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278852 RMS 0.000084908 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 = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.263494106 at pt 272 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 11.95403 # 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 2.817992 -1.070643 0.064981 2 6 0 1.586380 -1.391452 0.636401 3 6 0 0.535887 -0.459167 0.623559 4 6 0 0.728471 0.800457 0.024904 5 6 0 1.968897 1.109365 -0.553952 6 6 0 3.010701 0.181272 -0.530608 7 1 0 -0.961586 -0.270569 2.156592 8 1 0 3.628802 -1.797670 0.077034 9 1 0 1.436944 -2.370460 1.087921 10 6 0 -0.788437 -0.802148 1.202281 11 6 0 -0.357344 1.836200 0.001488 12 1 0 2.120687 2.077954 -1.029255 13 1 0 3.970055 0.428016 -0.981533 14 1 0 -0.286938 2.493910 -0.890709 15 8 0 -1.700961 1.335867 -0.043223 16 16 0 -2.085172 -0.290573 0.007386 17 8 0 -1.807673 -0.979947 -1.247859 18 1 0 -0.329408 2.459615 0.921042 19 1 0 -0.889527 -1.879052 1.423234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 2.427739 1.404583 0.000000 4 C 2.805124 2.431954 1.407882 0.000000 5 C 2.420016 2.795952 2.429062 1.403266 0.000000 6 C 1.399698 2.421583 2.804811 2.429106 1.395442 7 H 4.393195 3.171669 2.151321 2.923608 4.223623 8 H 1.089094 2.156245 3.414147 3.894214 3.406506 9 H 2.154814 1.088420 2.163464 3.418575 3.884315 10 C 3.791025 2.511425 1.485392 2.501114 3.786968 11 C 4.305407 3.820853 2.540383 1.500768 2.499640 12 H 3.405474 3.885444 3.417655 2.163681 1.089549 13 H 2.160653 3.407357 3.893189 3.414600 2.156779 14 H 4.822859 4.575743 3.419168 2.176507 2.668176 15 O 5.120931 4.325132 2.944526 2.488663 3.712142 16 S 4.965163 3.884313 2.697785 3.017820 4.325552 17 O 4.809216 3.903763 3.043960 3.349894 4.371409 18 H 4.806422 4.310682 3.058843 2.162169 3.046471 19 H 4.030394 2.643288 2.165031 3.428267 4.583720 6 7 8 9 10 6 C 0.000000 7 H 4.817080 0.000000 8 H 2.160438 5.265763 0.000000 9 H 3.407005 3.362224 2.480770 0.000000 10 C 4.289926 1.106014 4.665752 2.724886 0.000000 11 C 3.790203 3.073769 5.394449 4.700617 2.930636 12 H 2.153642 5.016531 4.303341 4.973763 4.662375 13 H 1.088383 5.887014 2.488111 4.304736 5.378252 14 H 4.043809 4.169356 5.889584 5.527100 3.936509 15 O 4.875488 2.822498 6.183840 4.986260 2.637250 16 S 5.145872 2.425269 5.909796 4.230696 1.836030 17 O 5.007955 3.579017 5.655022 4.232841 2.659632 18 H 4.295865 3.062700 5.874032 5.145626 3.305889 19 H 4.824335 1.769244 4.715313 2.401330 1.103975 11 12 13 14 15 11 C 0.000000 12 H 2.694720 0.000000 13 H 4.655717 2.478857 0.000000 14 H 1.110656 2.447218 4.732669 0.000000 15 O 1.434447 4.015961 5.819367 2.014635 0.000000 16 S 2.740180 4.936982 6.177387 3.434176 1.671971 17 O 3.405144 4.983027 5.952767 3.808919 2.612571 18 H 1.111307 3.154725 5.121774 1.812573 2.018359 19 H 4.013437 5.543824 5.892453 4.983998 3.625552 16 17 18 19 16 S 0.000000 17 O 1.458726 0.000000 18 H 3.388363 4.326659 0.000000 19 H 2.440791 2.964139 4.403403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722220 0.7881147 0.6593430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5154438202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\endo\endo-irc.chk" B after Tr= 0.000321 -0.000240 -0.000570 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 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) = -0.772098915918E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-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 0.000058950 0.000034317 0.000098796 2 6 0.000042304 0.000026456 0.000033259 3 6 0.000020357 -0.000042992 -0.000045405 4 6 -0.000026782 -0.000000346 -0.000070311 5 6 0.000027707 -0.000038134 -0.000017908 6 6 0.000034169 0.000034305 0.000064032 7 1 0.000004862 -0.000022274 -0.000015827 8 1 -0.000002600 0.000013870 0.000014316 9 1 0.000003320 0.000005346 0.000004424 10 6 0.000014272 -0.000083555 -0.000065813 11 6 -0.000134555 0.000024714 -0.000184540 12 1 0.000001878 -0.000005760 -0.000002714 13 1 -0.000001011 0.000004979 0.000011007 14 1 -0.000058528 -0.000154107 0.000127881 15 8 0.000217556 0.000118203 0.000248640 16 16 -0.000073903 -0.000019877 0.000052132 17 8 -0.000108762 0.000198034 -0.000022467 18 1 -0.000021232 -0.000099569 -0.000211492 19 1 0.000001997 0.000006391 -0.000018009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248640 RMS 0.000082178 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301910315 at pt 359 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 12.21987 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001393 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.21987 2 -0.07176 -11.95403 3 -0.07172 -11.68820 4 -0.07167 -11.42236 5 -0.07161 -11.15653 6 -0.07155 -10.89069 7 -0.07147 -10.62485 8 -0.07138 -10.35900 9 -0.07127 -10.09315 10 -0.07115 -9.82730 11 -0.07101 -9.56144 12 -0.07085 -9.29559 13 -0.07067 -9.02974 14 -0.07047 -8.76390 15 -0.07025 -8.49806 16 -0.06999 -8.23223 17 -0.06972 -7.96642 18 -0.06941 -7.70061 19 -0.06907 -7.43483 20 -0.06870 -7.16907 21 -0.06829 -6.90333 22 -0.06784 -6.63762 23 -0.06733 -6.37192 24 -0.06677 -6.10625 25 -0.06614 -5.84059 26 -0.06543 -5.57495 27 -0.06463 -5.30938 28 -0.06371 -5.04397 29 -0.06263 -4.77894 30 -0.06133 -4.51429 31 -0.05965 -4.24968 32 -0.05744 -3.98525 33 -0.05448 -3.72062 34 -0.05058 -3.45535 35 -0.04577 -3.18971 36 -0.04021 -2.92394 37 -0.03419 -2.65812 38 -0.02799 -2.39228 39 -0.02191 -2.12644 40 -0.01626 -1.86060 41 -0.01130 -1.59476 42 -0.00724 -1.32893 43 -0.00418 -1.06311 44 -0.00208 -0.79730 45 -0.00081 -0.53152 46 -0.00018 -0.26579 47 0.00000 0.00000 48 -0.00013 0.26579 49 -0.00044 0.53156 50 -0.00086 0.79737 51 -0.00135 1.06318 52 -0.00185 1.32901 53 -0.00234 1.59484 54 -0.00282 1.86066 55 -0.00327 2.12649 56 -0.00368 2.39232 57 -0.00407 2.65815 58 -0.00442 2.92398 59 -0.00474 3.18981 60 -0.00502 3.45564 61 -0.00529 3.72147 62 -0.00552 3.98730 63 -0.00574 4.25313 64 -0.00593 4.51895 65 -0.00611 4.78478 66 -0.00627 5.05061 67 -0.00642 5.31644 68 -0.00655 5.58227 69 -0.00667 5.84810 70 -0.00678 6.11393 71 -0.00689 6.37975 72 -0.00698 6.64558 73 -0.00706 6.91140 74 -0.00714 7.17721 75 -0.00721 7.44301 76 -0.00727 7.70880 77 -0.00733 7.97458 78 -0.00739 8.24034 79 -0.00744 8.50608 80 -0.00748 8.77182 81 -0.00753 9.03754 82 -0.00757 9.30326 83 -0.00761 9.56898 84 -0.00765 9.83472 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817992 -1.070643 0.064981 2 6 0 1.586380 -1.391452 0.636401 3 6 0 0.535887 -0.459167 0.623559 4 6 0 0.728471 0.800457 0.024904 5 6 0 1.968897 1.109365 -0.553952 6 6 0 3.010701 0.181272 -0.530608 7 1 0 -0.961586 -0.270569 2.156592 8 1 0 3.628802 -1.797670 0.077034 9 1 0 1.436944 -2.370460 1.087921 10 6 0 -0.788437 -0.802148 1.202281 11 6 0 -0.357344 1.836200 0.001488 12 1 0 2.120687 2.077954 -1.029255 13 1 0 3.970055 0.428016 -0.981533 14 1 0 -0.286938 2.493910 -0.890709 15 8 0 -1.700961 1.335867 -0.043223 16 16 0 -2.085172 -0.290573 0.007386 17 8 0 -1.807673 -0.979947 -1.247859 18 1 0 -0.329408 2.459615 0.921042 19 1 0 -0.889527 -1.879052 1.423234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 2.427739 1.404583 0.000000 4 C 2.805124 2.431954 1.407882 0.000000 5 C 2.420016 2.795952 2.429062 1.403266 0.000000 6 C 1.399698 2.421583 2.804811 2.429106 1.395442 7 H 4.393195 3.171669 2.151321 2.923608 4.223623 8 H 1.089094 2.156245 3.414147 3.894214 3.406506 9 H 2.154814 1.088420 2.163464 3.418575 3.884315 10 C 3.791025 2.511425 1.485392 2.501114 3.786968 11 C 4.305407 3.820853 2.540383 1.500768 2.499640 12 H 3.405474 3.885444 3.417655 2.163681 1.089549 13 H 2.160653 3.407357 3.893189 3.414600 2.156779 14 H 4.822859 4.575743 3.419168 2.176507 2.668176 15 O 5.120931 4.325132 2.944526 2.488663 3.712142 16 S 4.965163 3.884313 2.697785 3.017820 4.325552 17 O 4.809216 3.903763 3.043960 3.349894 4.371409 18 H 4.806422 4.310682 3.058843 2.162169 3.046471 19 H 4.030394 2.643288 2.165031 3.428267 4.583720 6 7 8 9 10 6 C 0.000000 7 H 4.817080 0.000000 8 H 2.160438 5.265763 0.000000 9 H 3.407005 3.362224 2.480770 0.000000 10 C 4.289926 1.106014 4.665752 2.724886 0.000000 11 C 3.790203 3.073769 5.394449 4.700617 2.930636 12 H 2.153642 5.016531 4.303341 4.973763 4.662375 13 H 1.088383 5.887014 2.488111 4.304736 5.378252 14 H 4.043809 4.169356 5.889584 5.527100 3.936509 15 O 4.875488 2.822498 6.183840 4.986260 2.637250 16 S 5.145872 2.425269 5.909796 4.230696 1.836030 17 O 5.007955 3.579017 5.655022 4.232841 2.659632 18 H 4.295865 3.062700 5.874032 5.145626 3.305889 19 H 4.824335 1.769244 4.715313 2.401330 1.103975 11 12 13 14 15 11 C 0.000000 12 H 2.694720 0.000000 13 H 4.655717 2.478857 0.000000 14 H 1.110656 2.447218 4.732669 0.000000 15 O 1.434447 4.015961 5.819367 2.014635 0.000000 16 S 2.740180 4.936982 6.177387 3.434176 1.671971 17 O 3.405144 4.983027 5.952767 3.808919 2.612571 18 H 1.111307 3.154725 5.121774 1.812573 2.018359 19 H 4.013437 5.543824 5.892453 4.983998 3.625552 16 17 18 19 16 S 0.000000 17 O 1.458726 0.000000 18 H 3.388363 4.326659 0.000000 19 H 2.440791 2.964139 4.403403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722220 0.7881147 0.6593430 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56727 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51489 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32350 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899498 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111305 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125225 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164434 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 0.807111 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846207 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609075 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010972 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 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 H 0.850092 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853558 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.585868 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.777244 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675167 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860731 19 H 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810780 Mulliken charges: 1 1 C -0.111164 2 C -0.194254 3 C 0.100502 4 C -0.111305 5 C -0.125225 6 C -0.164434 7 H 0.192889 8 H 0.145570 9 H 0.153793 10 C -0.609075 11 C -0.010972 12 H 0.147115 13 H 0.149908 14 H 0.146442 15 O -0.585868 16 S 1.222756 17 O -0.675167 18 H 0.139269 19 H 0.189220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034406 2 C -0.040462 3 C 0.100502 4 C -0.111305 5 C 0.021890 6 C -0.014526 10 C -0.226965 11 C 0.274738 15 O -0.585868 16 S 1.222756 17 O -0.675167 APT charges: 1 1 C -0.111164 2 C -0.194254 3 C 0.100502 4 C -0.111305 5 C -0.125225 6 C -0.164434 7 H 0.192889 8 H 0.145570 9 H 0.153793 10 C -0.609075 11 C -0.010972 12 H 0.147115 13 H 0.149908 14 H 0.146442 15 O -0.585868 16 S 1.222756 17 O -0.675167 18 H 0.139269 19 H 0.189220 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034406 2 C -0.040462 3 C 0.100502 4 C -0.111305 5 C 0.021890 6 C -0.014526 10 C -0.226965 11 C 0.274738 15 O -0.585868 16 S 1.222756 17 O -0.675167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7461 Y= 0.9009 Z= 3.7636 Tot= 3.9412 N-N= 3.445154438202D+02 E-N=-6.173529165636D+02 KE=-3.445375532868D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.265 -2.017 97.423 -11.223 -8.923 52.366 This type of calculation cannot be archived. Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 2 hours 25 minutes 36.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 16:26:36 2018.