Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5168. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 30-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=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; ---------- ex3endoIRC ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.93519 1.17392 -0.49856 C 0.76243 0.99852 0.35258 C 0.48982 -0.3353 0.88084 C 1.42846 -1.40168 0.54164 C 2.51596 -1.1704 -0.23118 C 2.77825 0.14959 -0.76722 H 2.1088 2.17211 -0.90153 H 1.21612 -2.39356 0.93951 H 3.22033 -1.96541 -0.4765 H 3.66102 0.27998 -1.38937 C -0.67827 -0.62119 1.54611 H -1.24508 0.12858 2.08561 C -0.12989 2.02167 0.52499 H -0.05935 2.94899 -0.03054 H -0.88672 2.0419 1.30153 H -0.9096 -1.62786 1.87072 S -2.06538 -0.27991 -0.28948 O -1.8165 -1.38176 -1.15962 O -1.76739 1.13214 -0.44825 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935188 1.173921 -0.498556 2 6 0 0.762427 0.998524 0.352579 3 6 0 0.489821 -0.335295 0.880838 4 6 0 1.428459 -1.401679 0.541637 5 6 0 2.515963 -1.170403 -0.231184 6 6 0 2.778252 0.149585 -0.767224 7 1 0 2.108802 2.172111 -0.901528 8 1 0 1.216119 -2.393562 0.939513 9 1 0 3.220328 -1.965410 -0.476498 10 1 0 3.661021 0.279984 -1.389365 11 6 0 -0.678274 -0.621185 1.546114 12 1 0 -1.245075 0.128580 2.085611 13 6 0 -0.129889 2.021665 0.524988 14 1 0 -0.059352 2.948985 -0.030538 15 1 0 -0.886715 2.041903 1.301533 16 1 0 -0.909600 -1.627855 1.870715 17 16 0 -2.065380 -0.279912 -0.289479 18 8 0 -1.816500 -1.381760 -1.159616 19 8 0 -1.767392 1.132141 -0.448251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459645 0.000000 3 C 2.503906 1.460289 0.000000 4 C 2.823560 2.498062 1.460573 0.000000 5 C 2.429947 2.849546 2.457488 1.354033 0.000000 6 C 1.353589 2.457276 2.861491 2.437515 1.448621 7 H 1.090372 2.182388 3.476351 3.913766 3.433299 8 H 3.913060 3.472258 2.183441 1.089599 2.134536 9 H 3.392266 3.938725 3.457644 2.136630 1.090112 10 H 2.138028 3.457241 3.948278 3.397218 2.180863 11 C 3.772700 2.474591 1.374326 2.460989 3.696428 12 H 4.229034 2.791105 2.162527 3.445770 4.604379 13 C 2.455780 1.368492 2.462911 3.761384 4.214455 14 H 2.710735 2.150906 3.452346 4.633491 4.862290 15 H 3.457868 2.169982 2.779012 4.218498 4.924058 16 H 4.642867 3.463853 2.146846 2.698912 4.044963 17 S 4.261677 3.169090 2.811007 3.762449 4.667449 18 O 4.587338 3.821433 3.252331 3.663935 4.435864 19 O 3.703157 2.656909 3.002475 4.196854 4.867849 6 7 8 9 10 6 C 0.000000 7 H 2.134669 0.000000 8 H 3.438140 5.003167 0.000000 9 H 2.180174 4.305255 2.491035 0.000000 10 H 1.087816 2.495499 4.306863 2.463601 0.000000 11 C 4.230034 4.643409 2.664209 4.593147 5.315884 12 H 4.932167 4.934320 3.705701 5.557789 6.013997 13 C 3.692124 2.658819 4.634415 5.303178 4.590120 14 H 4.053559 2.462326 5.577691 5.925070 4.776102 15 H 4.614391 3.720693 4.922024 6.007308 5.570206 16 H 4.870140 5.588902 2.443793 4.762316 5.929464 17 S 4.886049 4.879633 4.092209 5.551089 5.857892 18 O 4.859088 5.301378 3.824508 5.116340 5.728649 19 O 4.661549 4.038797 4.822635 5.871369 5.574902 11 12 13 14 15 11 C 0.000000 12 H 1.083729 0.000000 13 C 2.885841 2.694987 0.000000 14 H 3.951583 3.720042 1.083285 0.000000 15 H 2.682407 2.098572 1.084536 1.811557 0.000000 16 H 1.082710 1.801052 3.967106 5.028434 3.713706 17 S 2.325926 2.545745 3.115564 3.810115 3.051458 18 O 3.032327 3.624797 4.155219 4.808091 4.317780 19 O 2.870161 2.774961 2.102347 2.528400 2.159862 16 17 18 19 16 H 0.000000 17 S 2.796286 0.000000 18 O 3.172686 1.425885 0.000000 19 O 3.705535 1.451861 2.613073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574777 0.8107794 0.6889626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0665153873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540822573305E-02 A.U. after 23 cycles NFock= 22 Conv=0.32D-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=8.81D-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 -- -1.16686 -1.09743 -1.08153 -1.01588 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74642 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61059 -0.59126 -0.56411 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52713 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47864 -0.45413 -0.43962 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39984 -0.37825 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20818 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30517 0.33595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.079205 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142130 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243071 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.058252 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209118 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856497 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838222 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857461 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846395 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529744 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826672 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.101235 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852570 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848885 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826415 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808438 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.621892 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.645459 Mulliken charges: 1 1 C -0.079205 2 C -0.142130 3 C 0.191660 4 C -0.243071 5 C -0.058252 6 C -0.209118 7 H 0.143503 8 H 0.161778 9 H 0.142539 10 H 0.153605 11 C -0.529744 12 H 0.173328 13 C -0.101235 14 H 0.147430 15 H 0.151115 16 H 0.173585 17 S 1.191562 18 O -0.621892 19 O -0.645459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064298 2 C -0.142130 3 C 0.191660 4 C -0.081293 5 C 0.084287 6 C -0.055513 11 C -0.182831 13 C 0.197311 17 S 1.191562 18 O -0.621892 19 O -0.645459 APT charges: 1 1 C -0.079205 2 C -0.142130 3 C 0.191660 4 C -0.243071 5 C -0.058252 6 C -0.209118 7 H 0.143503 8 H 0.161778 9 H 0.142539 10 H 0.153605 11 C -0.529744 12 H 0.173328 13 C -0.101235 14 H 0.147430 15 H 0.151115 16 H 0.173585 17 S 1.191562 18 O -0.621892 19 O -0.645459 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064298 2 C -0.142130 3 C 0.191660 4 C -0.081293 5 C 0.084287 6 C -0.055513 11 C -0.182831 13 C 0.197311 17 S 1.191562 18 O -0.621892 19 O -0.645459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4318 Y= 1.3990 Z= 2.4951 Tot= 2.8929 N-N= 3.410665153873D+02 E-N=-6.107134146812D+02 KE=-3.438857907640D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.494 -5.273 124.253 -19.013 1.593 50.944 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005874 0.000002957 0.000008680 2 6 0.000019184 -0.000017285 -0.000011366 3 6 0.000003204 0.000006110 0.000006294 4 6 -0.000004055 0.000000774 0.000002383 5 6 0.000004583 0.000004749 -0.000000535 6 6 0.000001152 -0.000006970 -0.000000254 7 1 -0.000000075 -0.000000414 -0.000000919 8 1 -0.000002032 -0.000000937 -0.000003996 9 1 -0.000000665 -0.000000267 -0.000000552 10 1 -0.000000059 0.000000348 0.000000492 11 6 -0.000014833 0.000009338 -0.000022799 12 1 -0.000001597 -0.000005636 -0.000006677 13 6 -0.000067677 -0.000024372 -0.000047022 14 1 0.000019657 0.000015812 0.000022841 15 1 0.000006032 -0.000003712 0.000008428 16 1 0.000000169 0.000007049 0.000000619 17 16 0.000022795 -0.000028856 0.000037321 18 8 0.000000956 0.000003528 0.000006130 19 8 0.000019135 0.000037784 0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067677 RMS 0.000016412 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 0.2660 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979384 1.183498 -0.479339 2 6 0 0.805633 1.011773 0.374913 3 6 0 0.531418 -0.326175 0.904163 4 6 0 1.470656 -1.393426 0.560735 5 6 0 2.556993 -1.162376 -0.211484 6 6 0 2.819974 0.159070 -0.748312 7 1 0 2.152953 2.181607 -0.882700 8 1 0 1.257625 -2.385286 0.958515 9 1 0 3.261635 -1.956756 -0.457811 10 1 0 3.702446 0.287365 -1.371438 11 6 0 -0.625221 -0.611492 1.579878 12 1 0 -1.205213 0.140073 2.102554 13 6 0 -0.071424 2.039884 0.556686 14 1 0 0.005357 2.971915 0.010472 15 1 0 -0.847779 2.051081 1.313864 16 1 0 -0.859976 -1.617370 1.903740 17 16 0 -2.028499 -0.271324 -0.276331 18 8 0 -1.776816 -1.375086 -1.140604 19 8 0 -1.741747 1.136259 -0.435973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461824 0.000000 3 C 2.507947 1.464720 0.000000 4 C 2.825084 2.502353 1.462579 0.000000 5 C 2.430741 2.852726 2.459035 1.352714 0.000000 6 C 1.352180 2.458924 2.864197 2.438136 1.450366 7 H 1.090434 2.182974 3.480119 3.915341 3.434530 8 H 3.914663 3.476335 2.184095 1.089677 2.133721 9 H 3.392024 3.941769 3.459458 2.135973 1.090063 10 H 2.137250 3.459196 3.950975 3.396945 2.181582 11 C 3.774432 2.476746 1.369603 2.458206 3.693093 12 H 4.230433 2.790717 2.160883 3.448058 4.604925 13 C 2.452052 1.363554 2.466251 3.763728 4.213446 14 H 2.708345 2.148351 3.457285 4.637467 4.863380 15 H 3.458487 2.166924 2.778739 4.219832 4.923968 16 H 4.646063 3.467558 2.145301 2.699196 4.044362 17 S 4.268588 3.178483 2.819530 3.768804 4.671714 18 O 4.592675 3.829220 3.257181 3.666192 4.437387 19 O 3.721683 2.676224 3.016945 4.208595 4.879885 6 7 8 9 10 6 C 0.000000 7 H 2.133924 0.000000 8 H 3.439177 5.004817 0.000000 9 H 2.180866 4.305317 2.491119 0.000000 10 H 1.087889 2.495585 4.306842 2.462744 0.000000 11 C 4.228901 4.645852 2.660367 4.590160 5.314782 12 H 4.932537 4.935269 3.708347 5.559217 6.014601 13 C 3.687907 2.653257 4.637884 5.302039 4.585965 14 H 4.050915 2.456525 5.582702 5.925743 4.773358 15 H 4.613533 3.721065 4.923450 6.007402 5.570107 16 H 4.871463 5.592335 2.442822 4.762329 5.930472 17 S 4.890367 4.885600 4.097840 5.555100 5.861324 18 O 4.861893 5.306568 3.825524 5.117669 5.730561 19 O 4.675655 4.057217 4.831367 5.882265 5.588823 11 12 13 14 15 11 C 0.000000 12 H 1.083711 0.000000 13 C 2.895411 2.698975 0.000000 14 H 3.962508 3.723119 1.083017 0.000000 15 H 2.685068 2.098033 1.084515 1.809588 0.000000 16 H 1.082492 1.802033 3.976415 5.039326 3.715594 17 S 2.351684 2.550714 3.140977 3.838935 3.052276 18 O 3.051273 3.624984 4.177459 4.837099 4.315802 19 O 2.892217 2.779276 2.142869 2.573192 2.167489 16 17 18 19 16 H 0.000000 17 S 2.816025 0.000000 18 O 3.188624 1.424290 0.000000 19 O 3.719442 1.445338 2.608560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6486916 0.8073966 0.6868413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7006919895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.078747 0.017724 0.037939 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) = -0.553215915369E-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=2.53D-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=6.00D-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 0.000109611 0.000093595 0.000053993 2 6 0.000481953 -0.000025732 0.000160648 3 6 0.000354859 0.000125398 0.000089485 4 6 -0.000064846 -0.000032014 0.000017130 5 6 0.000053841 -0.000010117 -0.000111106 6 6 0.000067100 -0.000152088 -0.000080100 7 1 0.000019922 -0.000001137 -0.000011546 8 1 -0.000003999 -0.000009009 -0.000014422 9 1 -0.000005187 -0.000005257 -0.000013407 10 1 -0.000004432 -0.000016022 -0.000017987 11 6 0.000608130 0.000096827 0.001198803 12 1 0.000070648 -0.000059168 -0.000010876 13 6 0.000817569 0.000821125 0.000931114 14 1 0.000229365 0.000109115 0.000237027 15 1 0.000153355 0.000056173 -0.000101414 16 1 0.000089630 0.000019375 0.000136603 17 16 -0.001123606 -0.000597477 -0.001507015 18 8 -0.000205219 -0.000364927 -0.000116189 19 8 -0.001648692 -0.000048660 -0.000840741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648692 RMS 0.000462918 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 = 0.000002779 at pt 18 Maximum DWI gradient std dev = 0.073023119 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 0.26583 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.982469 1.183859 -0.479467 2 6 0 0.808254 1.015277 0.377455 3 6 0 0.532428 -0.325860 0.907292 4 6 0 1.471278 -1.394208 0.559962 5 6 0 2.556644 -1.163623 -0.212157 6 6 0 2.820438 0.158811 -0.749445 7 1 0 2.156282 2.181761 -0.883348 8 1 0 1.257244 -2.386158 0.957143 9 1 0 3.260936 -1.957845 -0.459787 10 1 0 3.702219 0.285153 -1.374062 11 6 0 -0.613938 -0.610198 1.593750 12 1 0 -1.204718 0.142668 2.101584 13 6 0 -0.055668 2.048269 0.568331 14 1 0 0.030605 2.986223 0.034179 15 1 0 -0.847961 2.052264 1.308245 16 1 0 -0.850095 -1.615008 1.919167 17 16 0 -2.033578 -0.272566 -0.283545 18 8 0 -1.778756 -1.378498 -1.141751 19 8 0 -1.757892 1.132439 -0.443405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463392 0.000000 3 C 2.510970 1.468148 0.000000 4 C 2.826333 2.505699 1.464051 0.000000 5 C 2.431420 2.855191 2.460175 1.351797 0.000000 6 C 1.351223 2.460147 2.866126 2.438575 1.451585 7 H 1.090477 2.183458 3.483025 3.916622 3.435460 8 H 3.915970 3.479567 2.184644 1.089737 2.133141 9 H 3.391926 3.944119 3.460785 2.135520 1.090017 10 H 2.136706 3.460625 3.952909 3.396733 2.182044 11 C 3.776003 2.478745 1.366099 2.455915 3.690551 12 H 4.231319 2.790363 2.159520 3.449571 4.605174 13 C 2.449304 1.360099 2.469260 3.765937 4.213026 14 H 2.705942 2.146440 3.461799 4.641139 4.864440 15 H 3.458523 2.164431 2.778797 4.221015 4.923910 16 H 4.648712 3.470648 2.144099 2.699067 4.043780 17 S 4.276469 3.189274 2.829367 3.775394 4.676453 18 O 4.599033 3.838068 3.263158 3.668623 4.439145 19 O 3.740888 2.696784 3.032588 4.221165 4.892913 6 7 8 9 10 6 C 0.000000 7 H 2.133392 0.000000 8 H 3.439896 5.006152 0.000000 9 H 2.181323 4.305346 2.491169 0.000000 10 H 1.087955 2.495565 4.306776 2.462045 0.000000 11 C 4.228106 4.648136 2.657183 4.587789 5.314017 12 H 4.932596 4.935994 3.710250 5.560111 6.014852 13 C 3.684912 2.649135 4.641019 5.301494 4.582923 14 H 4.048641 2.451024 5.587395 5.926453 4.770710 15 H 4.612636 3.720931 4.924911 6.007491 5.569703 16 H 4.872447 5.595342 2.441524 4.762093 5.931233 17 S 4.895367 4.892690 4.103180 5.559055 5.865121 18 O 4.865163 5.312885 3.825968 5.118517 5.732608 19 O 4.690706 4.076197 4.840775 5.893959 5.603287 11 12 13 14 15 11 C 0.000000 12 H 1.083385 0.000000 13 C 2.903549 2.702313 0.000000 14 H 3.972650 3.726391 1.082830 0.000000 15 H 2.687934 2.098385 1.084074 1.807596 0.000000 16 H 1.082270 1.802348 3.984403 5.049767 3.717811 17 S 2.377731 2.558958 3.166085 3.870595 3.056848 18 O 3.070838 3.628042 4.199541 4.869024 4.317289 19 O 2.914690 2.786147 2.181724 2.619795 2.177689 16 17 18 19 16 H 0.000000 17 S 2.838085 0.000000 18 O 3.207425 1.422862 0.000000 19 O 3.735547 1.440694 2.606325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395938 0.8037824 0.6845283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3086762261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000392 0.000185 0.000277 Rot= 1.000000 -0.000035 -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) = -0.584777954401E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=5.61D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-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 0.000305310 0.000087671 0.000049134 2 6 0.000532067 0.000215872 0.000314083 3 6 0.000345032 0.000138945 0.000268192 4 6 -0.000000668 -0.000062796 -0.000036178 5 6 0.000010529 -0.000094886 -0.000142052 6 6 0.000084747 -0.000130713 -0.000136567 7 1 0.000035761 0.000000279 -0.000007796 8 1 -0.000003756 -0.000008976 -0.000014636 9 1 -0.000008830 -0.000010908 -0.000022735 10 1 -0.000005498 -0.000024750 -0.000028495 11 6 0.001190739 0.000187094 0.001778618 12 1 0.000063827 -0.000023436 0.000003623 13 6 0.001661040 0.001155869 0.001446621 14 1 0.000287305 0.000109399 0.000301087 15 1 0.000113436 0.000059903 -0.000099899 16 1 0.000125599 0.000025533 0.000191090 17 16 -0.001763105 -0.000639652 -0.002436055 18 8 -0.000328303 -0.000592721 -0.000198650 19 8 -0.002645231 -0.000391726 -0.001229386 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645231 RMS 0.000731608 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 = 0.000001798 at pt 14 Maximum DWI gradient std dev = 0.040088877 at pt 24 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 0.53167 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.985727 1.184230 -0.479298 2 6 0 0.811311 1.018615 0.380228 3 6 0 0.533847 -0.325272 0.910424 4 6 0 1.471910 -1.394817 0.559283 5 6 0 2.556307 -1.164866 -0.213039 6 6 0 2.820985 0.158379 -0.750642 7 1 0 2.159931 2.181918 -0.883637 8 1 0 1.256832 -2.386840 0.955859 9 1 0 3.259978 -1.959127 -0.462104 10 1 0 3.701900 0.282833 -1.376961 11 6 0 -0.602766 -0.608532 1.607578 12 1 0 -1.203126 0.145354 2.101849 13 6 0 -0.040336 2.056412 0.579835 14 1 0 0.055883 2.999902 0.057657 15 1 0 -0.846858 2.054511 1.303688 16 1 0 -0.839450 -1.612241 1.935349 17 16 0 -2.038902 -0.273998 -0.290980 18 8 0 -1.780766 -1.382191 -1.143040 19 8 0 -1.774116 1.129038 -0.450547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464742 0.000000 3 C 2.513540 1.471097 0.000000 4 C 2.827391 2.508607 1.465329 0.000000 5 C 2.432017 2.857371 2.461184 1.351027 0.000000 6 C 1.350426 2.461232 2.867762 2.438919 1.452601 7 H 1.090513 2.183897 3.485514 3.917706 3.436245 8 H 3.917079 3.482380 2.185139 1.089790 2.132646 9 H 3.391858 3.946193 3.461951 2.135149 1.089971 10 H 2.136250 3.461878 3.954552 3.396528 2.182414 11 C 3.777479 2.480647 1.363139 2.453864 3.688345 12 H 4.232064 2.790074 2.158253 3.450718 4.605292 13 C 2.446916 1.357265 2.472124 3.768063 4.212818 14 H 2.703569 2.144812 3.465898 4.644385 4.865253 15 H 3.458319 2.162263 2.779275 4.222403 4.924061 16 H 4.651064 3.473444 2.143059 2.698744 4.043127 17 S 4.284803 3.200794 2.839901 3.782193 4.681417 18 O 4.605816 3.847477 3.269745 3.671235 4.440984 19 O 3.760358 2.717869 3.048599 4.233944 4.906217 6 7 8 9 10 6 C 0.000000 7 H 2.132929 0.000000 8 H 3.440474 5.007284 0.000000 9 H 2.181697 4.305351 2.491215 0.000000 10 H 1.088015 2.495508 4.306688 2.461431 0.000000 11 C 4.227460 4.650296 2.654284 4.585682 5.313394 12 H 4.932579 4.936686 3.711697 5.560754 6.015006 13 C 3.682371 2.645501 4.643978 5.301157 4.580280 14 H 4.046404 2.445844 5.591604 5.926917 4.768022 15 H 4.611795 3.720404 4.926672 6.007779 5.569194 16 H 4.873235 5.598090 2.440041 4.761661 5.931826 17 S 4.900687 4.900302 4.108598 5.563009 5.869091 18 O 4.868618 5.319705 3.826448 5.119143 5.734689 19 O 4.706079 4.095467 4.850363 5.905844 5.617923 11 12 13 14 15 11 C 0.000000 12 H 1.083088 0.000000 13 C 2.911101 2.705688 0.000000 14 H 3.982068 3.729915 1.082636 0.000000 15 H 2.691418 2.099730 1.083718 1.805906 0.000000 16 H 1.082074 1.802533 3.991869 5.059566 3.720769 17 S 2.403939 2.569048 3.191143 3.902318 3.063640 18 O 3.090653 3.632681 4.221539 4.900785 4.320832 19 O 2.937190 2.794349 2.219843 2.665951 2.189440 16 17 18 19 16 H 0.000000 17 S 2.861140 0.000000 18 O 3.227302 1.421525 0.000000 19 O 3.752427 1.436692 2.604969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304666 0.8000601 0.6821365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9088610564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000425 0.000194 0.000307 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) = -0.627301720812E-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=1.77D-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 0.000442247 0.000090658 0.000093423 2 6 0.000631154 0.000320102 0.000414422 3 6 0.000399450 0.000182561 0.000371086 4 6 0.000031949 -0.000057985 -0.000052882 5 6 -0.000008187 -0.000140706 -0.000188163 6 6 0.000110521 -0.000148714 -0.000176366 7 1 0.000049072 0.000001038 -0.000002138 8 1 -0.000006132 -0.000007961 -0.000017450 9 1 -0.000014620 -0.000016758 -0.000032487 10 1 -0.000006807 -0.000030964 -0.000037282 11 6 0.001489628 0.000302602 0.002083562 12 1 0.000070888 -0.000003555 0.000018731 13 6 0.002028167 0.001285490 0.001704309 14 1 0.000332818 0.000126440 0.000346545 15 1 0.000110525 0.000064949 -0.000081988 16 1 0.000152868 0.000040056 0.000229639 17 16 -0.002185312 -0.000765799 -0.003000732 18 8 -0.000409967 -0.000772383 -0.000264623 19 8 -0.003218261 -0.000469073 -0.001407605 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218261 RMS 0.000886403 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 = 0.000001231 at pt 14 Maximum DWI gradient std dev = 0.022708660 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 = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 0.79753 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.989293 1.184634 -0.478759 2 6 0 0.814857 1.021816 0.383199 3 6 0 0.535714 -0.324374 0.913573 4 6 0 1.472548 -1.395248 0.558679 5 6 0 2.555956 -1.166141 -0.214175 6 6 0 2.821665 0.157761 -0.751895 7 1 0 2.164106 2.182120 -0.883407 8 1 0 1.256283 -2.387344 0.954550 9 1 0 3.258657 -1.960682 -0.464892 10 1 0 3.701555 0.280367 -1.380113 11 6 0 -0.591740 -0.606295 1.621234 12 1 0 -1.200478 0.148461 2.103135 13 6 0 -0.025536 2.064154 0.591199 14 1 0 0.081068 3.013052 0.081307 15 1 0 -0.844536 2.057305 1.300398 16 1 0 -0.828223 -1.608792 1.952240 17 16 0 -2.044440 -0.275640 -0.298609 18 8 0 -1.782865 -1.386197 -1.144456 19 8 0 -1.790514 1.126060 -0.457390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465872 0.000000 3 C 2.515668 1.473582 0.000000 4 C 2.828267 2.511085 1.466417 0.000000 5 C 2.432541 2.859272 2.462066 1.350395 0.000000 6 C 1.349784 2.462176 2.869114 2.439172 1.453430 7 H 1.090541 2.184279 3.487594 3.918600 3.436898 8 H 3.917998 3.484777 2.185577 1.089835 2.132231 9 H 3.391827 3.948001 3.462959 2.134853 1.089928 10 H 2.135879 3.462953 3.955914 3.396332 2.182703 11 C 3.778773 2.482336 1.360667 2.452091 3.686481 12 H 4.232548 2.789713 2.157079 3.451586 4.605312 13 C 2.444975 1.354988 2.474670 3.769983 4.212782 14 H 2.701502 2.143504 3.469551 4.647280 4.866008 15 H 3.457968 2.160342 2.779769 4.223641 4.924214 16 H 4.653104 3.475873 2.142167 2.698362 4.042519 17 S 4.293700 3.213072 2.851132 3.789151 4.686552 18 O 4.613188 3.857514 3.277004 3.674025 4.442884 19 O 3.780321 2.739601 3.065066 4.246994 4.919872 6 7 8 9 10 6 C 0.000000 7 H 2.132536 0.000000 8 H 3.440921 5.008217 0.000000 9 H 2.182001 4.305346 2.491256 0.000000 10 H 1.088070 2.495422 4.306587 2.460912 0.000000 11 C 4.226921 4.652223 2.651752 4.583867 5.312874 12 H 4.932435 4.937168 3.712846 5.561216 6.015009 13 C 3.680325 2.642521 4.646603 5.300996 4.578119 14 H 4.044477 2.441346 5.595352 5.927346 4.765632 15 H 4.610988 3.719746 4.928281 6.008049 5.568625 16 H 4.873883 5.600531 2.438584 4.761191 5.932317 17 S 4.906352 4.908609 4.113937 5.566853 5.873266 18 O 4.872331 5.327252 3.826819 5.119451 5.736884 19 O 4.721921 4.115310 4.860098 5.917952 5.632889 11 12 13 14 15 11 C 0.000000 12 H 1.082796 0.000000 13 C 2.917680 2.708563 0.000000 14 H 3.990454 3.733099 1.082480 0.000000 15 H 2.694737 2.101135 1.083407 1.804543 0.000000 16 H 1.081891 1.802576 3.998408 5.068396 3.723631 17 S 2.430117 2.580796 3.215955 3.934160 3.072333 18 O 3.110637 3.638845 4.243304 4.932558 4.326139 19 O 2.959525 2.803592 2.257146 2.711781 2.202706 16 17 18 19 16 H 0.000000 17 S 2.884926 0.000000 18 O 3.248140 1.420287 0.000000 19 O 3.769845 1.433336 2.604525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214029 0.7962281 0.6796614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5028128175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000034 -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) = -0.675393970278E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=6.48D-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=6.38D-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=2.96D-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 0.000545988 0.000091980 0.000148696 2 6 0.000710717 0.000375028 0.000482193 3 6 0.000450626 0.000225664 0.000433063 4 6 0.000053112 -0.000038812 -0.000056655 5 6 -0.000025854 -0.000170408 -0.000232850 6 6 0.000134141 -0.000165985 -0.000199490 7 1 0.000060170 0.000002083 0.000005937 8 1 -0.000008333 -0.000005554 -0.000018444 9 1 -0.000020867 -0.000021697 -0.000041132 10 1 -0.000007314 -0.000034726 -0.000042733 11 6 0.001620904 0.000414070 0.002182559 12 1 0.000078474 0.000013566 0.000033406 13 6 0.002162513 0.001291460 0.001794648 14 1 0.000345265 0.000122638 0.000362655 15 1 0.000110194 0.000068490 -0.000058846 16 1 0.000166944 0.000053490 0.000247643 17 16 -0.002419383 -0.000854780 -0.003290596 18 8 -0.000458482 -0.000884841 -0.000311477 19 8 -0.003498818 -0.000481665 -0.001438576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498818 RMS 0.000958742 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 = 0.000000843 at pt 33 Maximum DWI gradient std dev = 0.015939260 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 = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 1.06341 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.993210 1.185080 -0.477845 2 6 0 0.818890 1.024929 0.386383 3 6 0 0.538003 -0.323174 0.916786 4 6 0 1.473196 -1.395508 0.558147 5 6 0 2.555555 -1.167464 -0.215578 6 6 0 2.822487 0.156979 -0.753198 7 1 0 2.168882 2.182404 -0.882580 8 1 0 1.255608 -2.387663 0.953251 9 1 0 3.256932 -1.962516 -0.468192 10 1 0 3.701225 0.277764 -1.383461 11 6 0 -0.580867 -0.603480 1.634640 12 1 0 -1.196892 0.152069 2.105281 13 6 0 -0.011210 2.071484 0.602394 14 1 0 0.105789 3.025484 0.104747 15 1 0 -0.841116 2.060497 1.298328 16 1 0 -0.816651 -1.604662 1.969535 17 16 0 -2.050172 -0.277472 -0.306394 18 8 0 -1.785057 -1.390451 -1.146001 19 8 0 -1.807112 1.123377 -0.463920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466822 0.000000 3 C 2.517430 1.475671 0.000000 4 C 2.828980 2.513192 1.467347 0.000000 5 C 2.432999 2.860936 2.462842 1.349873 0.000000 6 C 1.349263 2.463003 2.870237 2.439350 1.454111 7 H 1.090562 2.184604 3.489327 3.919327 3.437444 8 H 3.918748 3.486810 2.185955 1.089873 2.131880 9 H 3.391822 3.949580 3.463839 2.134617 1.089886 10 H 2.135575 3.463880 3.957049 3.396144 2.182932 11 C 3.779869 2.483783 1.358586 2.450575 3.684906 12 H 4.232776 2.789242 2.155977 3.452243 4.605259 13 C 2.443424 1.353145 2.476865 3.771663 4.212855 14 H 2.699789 2.142441 3.472712 4.649790 4.866702 15 H 3.457535 2.158626 2.780186 4.224675 4.924330 16 H 4.654852 3.477947 2.141397 2.697992 4.041984 17 S 4.303184 3.226097 2.863025 3.796255 4.691808 18 O 4.621157 3.868177 3.284932 3.677003 4.444808 19 O 3.800847 2.761990 3.081951 4.260260 4.933811 6 7 8 9 10 6 C 0.000000 7 H 2.132202 0.000000 8 H 3.441262 5.008978 0.000000 9 H 2.182254 4.305338 2.491295 0.000000 10 H 1.088119 2.495318 4.306480 2.460481 0.000000 11 C 4.226451 4.653887 2.649574 4.582313 5.312423 12 H 4.932173 4.937409 3.713780 5.561545 6.014871 13 C 3.678694 2.640123 4.648862 5.300949 4.576377 14 H 4.042875 2.437612 5.598590 5.927741 4.763601 15 H 4.610220 3.719047 4.929651 6.008264 5.568034 16 H 4.874421 5.602663 2.437248 4.760741 5.932733 17 S 4.912351 4.917662 4.119198 5.570540 5.877664 18 O 4.876299 5.335570 3.827131 5.119408 5.739217 19 O 4.738226 4.135860 4.869910 5.930202 5.648220 11 12 13 14 15 11 C 0.000000 12 H 1.082516 0.000000 13 C 2.923263 2.710842 0.000000 14 H 3.997680 3.735723 1.082339 0.000000 15 H 2.697704 2.102343 1.083139 1.803459 0.000000 16 H 1.081719 1.802530 4.003980 5.076080 3.726192 17 S 2.456166 2.593986 3.240503 3.965694 3.082701 18 O 3.130712 3.646387 4.264787 4.963885 4.332991 19 O 2.981554 2.813645 2.293729 2.756915 2.217399 16 17 18 19 16 H 0.000000 17 S 2.909100 0.000000 18 O 3.269596 1.419136 0.000000 19 O 3.787468 1.430480 2.604814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124721 0.7922974 0.6771102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0931577522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.725416168535E-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 0.000623151 0.000093467 0.000204571 2 6 0.000771281 0.000397240 0.000524799 3 6 0.000494879 0.000263736 0.000468276 4 6 0.000065562 -0.000014659 -0.000052462 5 6 -0.000044035 -0.000188659 -0.000273004 6 6 0.000154759 -0.000179234 -0.000209315 7 1 0.000069412 0.000003395 0.000014992 8 1 -0.000010130 -0.000002710 -0.000018124 9 1 -0.000027068 -0.000025579 -0.000048537 10 1 -0.000006958 -0.000036627 -0.000045207 11 6 0.001639311 0.000509632 0.002146953 12 1 0.000084654 0.000027934 0.000045384 13 6 0.002151505 0.001224271 0.001776775 14 1 0.000335668 0.000111398 0.000355236 15 1 0.000110663 0.000069288 -0.000034975 16 1 0.000170049 0.000064406 0.000249773 17 16 -0.002516930 -0.000912994 -0.003379467 18 8 -0.000482660 -0.000938583 -0.000344040 19 8 -0.003583114 -0.000465722 -0.001381629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583114 RMS 0.000975443 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= -0.0002809274 Current lowest Hessian eigenvalue = 0.0000098947 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 67 Maximum DWI gradient std dev = 0.012479678 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 = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 1.32929 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.997519 1.185581 -0.476552 2 6 0 0.823414 1.027996 0.389790 3 6 0 0.540705 -0.321681 0.920105 4 6 0 1.473856 -1.395607 0.557686 5 6 0 2.555071 -1.168850 -0.217261 6 6 0 2.823458 0.156056 -0.754538 7 1 0 2.174332 2.182800 -0.881089 8 1 0 1.254813 -2.387800 0.951985 9 1 0 3.254763 -1.964638 -0.472050 10 1 0 3.700955 0.275027 -1.386948 11 6 0 -0.570162 -0.600089 1.647731 12 1 0 -1.192467 0.156235 2.108146 13 6 0 0.002692 2.078407 0.613381 14 1 0 0.129762 3.037099 0.127644 15 1 0 -0.836699 2.063963 1.297421 16 1 0 -0.804957 -1.599873 1.986950 17 16 0 -2.056084 -0.279487 -0.314288 18 8 0 -1.787341 -1.394890 -1.147689 19 8 0 -1.823931 1.120890 -0.470133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467619 0.000000 3 C 2.518888 1.477425 0.000000 4 C 2.829559 2.514978 1.468141 0.000000 5 C 2.433401 2.862391 2.463528 1.349440 0.000000 6 C 1.348841 2.463725 2.871171 2.439471 1.454673 7 H 1.090577 2.184877 3.490768 3.919915 3.437904 8 H 3.919359 3.488528 2.186279 1.089907 2.131583 9 H 3.391837 3.950960 3.464609 2.134428 1.089846 10 H 2.135327 3.464680 3.957996 3.395967 2.183116 11 C 3.780764 2.484980 1.356825 2.449296 3.683580 12 H 4.232757 2.788636 2.154931 3.452740 4.605150 13 C 2.442218 1.351644 2.478701 3.773089 4.212990 14 H 2.698461 2.141581 3.475381 4.651926 4.867349 15 H 3.457069 2.157080 2.780450 4.225458 4.924372 16 H 4.656336 3.479684 2.140733 2.697685 4.041549 17 S 4.313287 3.239868 2.875555 3.803490 4.697141 18 O 4.629732 3.879466 3.293531 3.680177 4.446722 19 O 3.822003 2.785055 3.099238 4.273706 4.947981 6 7 8 9 10 6 C 0.000000 7 H 2.131917 0.000000 8 H 3.441521 5.009596 0.000000 9 H 2.182468 4.305332 2.491333 0.000000 10 H 1.088162 2.495209 4.306375 2.460127 0.000000 11 C 4.226027 4.655281 2.647736 4.580994 5.312018 12 H 4.931796 4.937391 3.714566 5.561777 6.014597 13 C 3.677412 2.638249 4.650749 5.300975 4.575003 14 H 4.041615 2.434673 5.601322 5.928122 4.761980 15 H 4.609489 3.718378 4.930714 6.008386 5.567444 16 H 4.874878 5.604500 2.436110 4.760363 5.933100 17 S 4.918683 4.927528 4.124375 5.574021 5.882311 18 O 4.880519 5.344697 3.827427 5.118975 5.741712 19 O 4.754999 4.157239 4.879753 5.942526 5.663956 11 12 13 14 15 11 C 0.000000 12 H 1.082253 0.000000 13 C 2.927863 2.712467 0.000000 14 H 4.003710 3.737654 1.082210 0.000000 15 H 2.700173 2.103158 1.082911 1.802615 0.000000 16 H 1.081557 1.802433 4.008583 5.082542 3.728291 17 S 2.481989 2.608423 3.264780 3.996620 3.094553 18 O 3.150810 3.655177 4.285951 4.994426 4.341192 19 O 3.003174 2.824328 2.329676 2.801091 2.233441 16 17 18 19 16 H 0.000000 17 S 2.933332 0.000000 18 O 3.291361 1.418064 0.000000 19 O 3.805012 1.428019 2.605681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037247 0.7882773 0.6744866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6817206044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.775003347218E-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=8.34D-08 Max=7.42D-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 0.000678903 0.000095176 0.000254782 2 6 0.000812431 0.000400209 0.000547888 3 6 0.000528402 0.000293548 0.000485890 4 6 0.000071964 0.000008917 -0.000044285 5 6 -0.000063029 -0.000198829 -0.000306213 6 6 0.000171701 -0.000186518 -0.000208496 7 1 0.000076908 0.000004803 0.000023992 8 1 -0.000011460 0.000000087 -0.000016950 9 1 -0.000032874 -0.000028320 -0.000054571 10 1 -0.000005860 -0.000037115 -0.000045190 11 6 0.001585861 0.000582835 0.002027612 12 1 0.000088400 0.000039562 0.000053829 13 6 0.002056534 0.001120141 0.001689775 14 1 0.000312462 0.000097305 0.000331913 15 1 0.000110045 0.000067649 -0.000013245 16 1 0.000164713 0.000072148 0.000240192 17 16 -0.002518224 -0.000944458 -0.003323491 18 8 -0.000488623 -0.000944037 -0.000366739 19 8 -0.003538255 -0.000443104 -0.001276692 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538255 RMS 0.000955638 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 = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010575051 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 1.59518 # 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 2.002258 1.186147 -0.474876 2 6 0 0.828431 1.031051 0.393428 3 6 0 0.543807 -0.319904 0.923562 4 6 0 1.474527 -1.395559 0.557293 5 6 0 2.554474 -1.170306 -0.219231 6 6 0 2.824589 0.155010 -0.755897 7 1 0 2.180520 2.183333 -0.878883 8 1 0 1.253902 -2.387760 0.950768 9 1 0 3.252110 -1.967048 -0.476501 10 1 0 3.700788 0.272163 -1.390510 11 6 0 -0.559642 -0.596147 1.660447 12 1 0 -1.187299 0.160984 2.111608 13 6 0 0.016213 2.084950 0.624112 14 1 0 0.152798 3.047862 0.149710 15 1 0 -0.831382 2.067621 1.297583 16 1 0 -0.793344 -1.594467 2.004217 17 16 0 -2.062165 -0.281682 -0.322238 18 8 0 -1.789714 -1.399450 -1.149539 19 8 0 -1.840988 1.118511 -0.476035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468290 0.000000 3 C 2.520099 1.478896 0.000000 4 C 2.830032 2.516491 1.468818 0.000000 5 C 2.433756 2.863660 2.464131 1.349079 0.000000 6 C 1.348497 2.464354 2.871949 2.439550 1.455141 7 H 1.090587 2.185103 3.491968 3.920395 3.438296 8 H 3.919861 3.489975 2.186551 1.089936 2.131332 9 H 3.391868 3.952163 3.465280 2.134276 1.089808 10 H 2.135125 3.465369 3.958788 3.395803 2.183266 11 C 3.781468 2.485932 1.355326 2.448234 3.682467 12 H 4.232508 2.787889 2.153934 3.453119 4.604998 13 C 2.441310 1.350414 2.480192 3.774267 4.213157 14 H 2.697516 2.140889 3.477583 4.653717 4.867968 15 H 3.456605 2.155679 2.780523 4.225974 4.924318 16 H 4.657586 3.481112 2.140163 2.697479 4.041228 17 S 4.324043 3.254380 2.888696 3.810837 4.702512 18 O 4.638915 3.891371 3.302799 3.683553 4.448590 19 O 3.843841 2.808810 3.116914 4.287302 4.962330 6 7 8 9 10 6 C 0.000000 7 H 2.131677 0.000000 8 H 3.441721 5.010104 0.000000 9 H 2.182651 4.305331 2.491371 0.000000 10 H 1.088202 2.495104 4.306277 2.459835 0.000000 11 C 4.225633 4.656415 2.646217 4.579888 5.311644 12 H 4.931315 4.937119 3.715254 5.561940 6.014198 13 C 3.676421 2.636835 4.652281 5.301044 4.573947 14 H 4.040692 2.432504 5.603581 5.928508 4.760779 15 H 4.608794 3.717788 4.931441 6.008397 5.566873 16 H 4.875278 5.606060 2.435218 4.760093 5.933440 17 S 4.925355 4.938272 4.129456 5.577255 5.887238 18 O 4.884986 5.354657 3.827747 5.118119 5.744386 19 O 4.772239 4.179553 4.889586 5.954857 5.680128 11 12 13 14 15 11 C 0.000000 12 H 1.082011 0.000000 13 C 2.931532 2.713435 0.000000 14 H 4.008578 3.738846 1.082087 0.000000 15 H 2.702068 2.103468 1.082719 1.801970 0.000000 16 H 1.081405 1.802316 4.012254 5.087789 3.729834 17 S 2.507490 2.623919 3.288796 4.026743 3.107711 18 O 3.170867 3.665097 4.306769 5.023941 4.350561 19 O 3.024311 2.835500 2.365063 2.844140 2.250741 16 17 18 19 16 H 0.000000 17 S 2.957314 0.000000 18 O 3.313150 1.417061 0.000000 19 O 3.822232 1.425873 2.606984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5951990 0.7841766 0.6717924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2698622009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000033 -0.000056 0.000069 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) = -0.822679227826E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=7.87D-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 0.000716829 0.000096727 0.000296471 2 6 0.000835258 0.000391888 0.000555531 3 6 0.000549935 0.000314122 0.000490681 4 6 0.000073979 0.000029270 -0.000034939 5 6 -0.000081840 -0.000202977 -0.000331088 6 6 0.000184913 -0.000187785 -0.000199265 7 1 0.000082697 0.000006082 0.000032211 8 1 -0.000012392 0.000002572 -0.000015358 9 1 -0.000038024 -0.000029917 -0.000059117 10 1 -0.000004235 -0.000036549 -0.000043262 11 6 0.001489055 0.000631443 0.001860957 12 1 0.000089599 0.000048383 0.000058881 13 6 0.001917062 0.001002917 0.001561129 14 1 0.000282399 0.000083294 0.000299313 15 1 0.000107850 0.000064410 0.000004661 16 1 0.000153581 0.000076553 0.000222823 17 16 -0.002454806 -0.000955256 -0.003166277 18 8 -0.000480918 -0.000912736 -0.000383167 19 8 -0.003410944 -0.000422441 -0.001150185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410944 RMS 0.000912849 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 = 0.009189020 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 1.86107 # 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 2.007454 1.186788 -0.472812 2 6 0 0.833938 1.034123 0.397295 3 6 0 0.547294 -0.317856 0.927174 4 6 0 1.475204 -1.395375 0.556965 5 6 0 2.553741 -1.171838 -0.221489 6 6 0 2.825891 0.153857 -0.757254 7 1 0 2.187502 2.184021 -0.875927 8 1 0 1.252874 -2.387554 0.949603 9 1 0 3.248948 -1.969743 -0.481568 10 1 0 3.700767 0.269182 -1.394084 11 6 0 -0.549328 -0.591692 1.672739 12 1 0 -1.181476 0.166311 2.115562 13 6 0 0.029399 2.091153 0.634535 14 1 0 0.174799 3.057793 0.170721 15 1 0 -0.825262 2.071426 1.298688 16 1 0 -0.781987 -1.588509 2.021099 17 16 0 -2.068408 -0.284062 -0.330182 18 8 0 -1.792169 -1.404063 -1.151578 19 8 0 -1.858294 1.116165 -0.481635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468854 0.000000 3 C 2.521108 1.480130 0.000000 4 C 2.830424 2.517772 1.469394 0.000000 5 C 2.434073 2.864766 2.464659 1.348778 0.000000 6 C 1.348218 2.464899 2.872597 2.439600 1.455533 7 H 1.090592 2.185290 3.492971 3.920794 3.438635 8 H 3.920278 3.491193 2.186778 1.089961 2.131121 9 H 3.391913 3.953212 3.465864 2.134155 1.089773 10 H 2.134959 3.465960 3.959450 3.395655 2.183389 11 C 3.782000 2.486657 1.354044 2.447364 3.681537 12 H 4.232060 2.787012 2.152982 3.453409 4.604813 13 C 2.440655 1.349399 2.481366 3.775214 4.213335 14 H 2.696927 2.140336 3.479365 4.655206 4.868570 15 H 3.456165 2.154403 2.780396 4.226228 4.924161 16 H 4.658632 3.482263 2.139677 2.697388 4.041027 17 S 4.335481 3.269626 2.902410 3.818276 4.707890 18 O 4.648695 3.903870 3.312724 3.687129 4.450385 19 O 3.866404 2.833261 3.134967 4.301016 4.976816 6 7 8 9 10 6 C 0.000000 7 H 2.131476 0.000000 8 H 3.441876 5.010528 0.000000 9 H 2.182809 4.305338 2.491411 0.000000 10 H 1.088238 2.495008 4.306193 2.459595 0.000000 11 C 4.225259 4.657309 2.644992 4.578970 5.311292 12 H 4.930742 4.936616 3.715878 5.562056 6.013692 13 C 3.675670 2.635816 4.653491 5.301137 4.573162 14 H 4.040082 2.431033 5.605418 5.928911 4.759980 15 H 4.608132 3.717308 4.931837 6.008289 5.566331 16 H 4.875640 5.607371 2.434592 4.759949 5.933765 17 S 4.932375 4.949954 4.134422 5.580208 5.892482 18 O 4.889691 5.365455 3.828120 5.116812 5.747251 19 O 4.789947 4.202886 4.899374 5.967140 5.696763 11 12 13 14 15 11 C 0.000000 12 H 1.081791 0.000000 13 C 2.934357 2.713793 0.000000 14 H 4.012377 3.739326 1.081970 0.000000 15 H 2.703378 2.103243 1.082559 1.801487 0.000000 16 H 1.081262 1.802195 4.015074 5.091902 3.730800 17 S 2.532574 2.640292 3.312570 4.055968 3.122011 18 O 3.190825 3.676033 4.327221 5.052286 4.360932 19 O 3.044914 2.847058 2.399963 2.885993 2.269192 16 17 18 19 16 H 0.000000 17 S 2.980769 0.000000 18 O 3.334721 1.416122 0.000000 19 O 3.838930 1.423981 2.608591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869238 0.7800047 0.6690283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8585917629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000502 0.000229 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) = -0.867585277888E-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=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-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 0.000739632 0.000097568 0.000328692 2 6 0.000841489 0.000377028 0.000550723 3 6 0.000559308 0.000325793 0.000484950 4 6 0.000072541 0.000045469 -0.000026491 5 6 -0.000099031 -0.000202319 -0.000346932 6 6 0.000194734 -0.000183891 -0.000183567 7 1 0.000086829 0.000007032 0.000039216 8 1 -0.000013047 0.000004635 -0.000013711 9 1 -0.000042313 -0.000030423 -0.000062063 10 1 -0.000002274 -0.000035233 -0.000039970 11 6 0.001368826 0.000656233 0.001672470 12 1 0.000088535 0.000054475 0.000061093 13 6 0.001758585 0.000887400 0.001410410 14 1 0.000250351 0.000070828 0.000262642 15 1 0.000104121 0.000060432 0.000018055 16 1 0.000139026 0.000077839 0.000201002 17 16 -0.002350274 -0.000950934 -0.002942321 18 8 -0.000463184 -0.000855501 -0.000395557 19 8 -0.003233856 -0.000406432 -0.001018641 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233856 RMS 0.000856628 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 = 0.008115288 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.12696 # 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 2.013131 1.187511 -0.470360 2 6 0 0.839924 1.037235 0.401382 3 6 0 0.551144 -0.315550 0.930943 4 6 0 1.475879 -1.395067 0.556690 5 6 0 2.552859 -1.173446 -0.224029 6 6 0 2.827377 0.152614 -0.758580 7 1 0 2.195316 2.184871 -0.872201 8 1 0 1.251719 -2.387193 0.948480 9 1 0 3.245265 -1.972711 -0.487245 10 1 0 3.700932 0.266092 -1.397606 11 6 0 -0.539243 -0.586777 1.684565 12 1 0 -1.175084 0.172183 2.119919 13 6 0 0.042297 2.097067 0.644594 14 1 0 0.195760 3.066952 0.190514 15 1 0 -0.818437 2.075370 1.300582 16 1 0 -0.771022 -1.582078 2.037397 17 16 0 -2.074810 -0.286634 -0.338051 18 8 0 -1.794694 -1.408664 -1.153833 19 8 0 -1.875853 1.113790 -0.486948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469331 0.000000 3 C 2.521953 1.481167 0.000000 4 C 2.830755 2.518859 1.469883 0.000000 5 C 2.434359 2.865728 2.465118 1.348526 0.000000 6 C 1.347990 2.465367 2.873135 2.439631 1.455865 7 H 1.090594 2.185446 3.493814 3.921131 3.438933 8 H 3.920633 3.492220 2.186965 1.089983 2.130944 9 H 3.391967 3.954124 3.466371 2.134057 1.089740 10 H 2.134824 3.466467 3.960002 3.395524 2.183490 11 C 3.782382 2.487182 1.352943 2.446662 3.680762 12 H 4.231448 2.786026 2.152072 3.453631 4.604603 13 C 2.440205 1.348556 2.482265 3.775961 4.213512 14 H 2.696644 2.139898 3.480784 4.656436 4.869162 15 H 3.455764 2.153240 2.780087 4.226250 4.923908 16 H 4.659504 3.483173 2.139265 2.697412 4.040942 17 S 4.347628 3.285584 2.916644 3.825778 4.713253 18 O 4.659055 3.916928 3.323274 3.690897 4.452087 19 O 3.889718 2.858398 3.153370 4.314817 4.991399 6 7 8 9 10 6 C 0.000000 7 H 2.131309 0.000000 8 H 3.442001 5.010891 0.000000 9 H 2.182947 4.305353 2.491451 0.000000 10 H 1.088270 2.494923 4.306122 2.459396 0.000000 11 C 4.224901 4.657993 2.644025 4.578218 5.310957 12 H 4.930095 4.935919 3.716457 5.562137 6.013098 13 C 3.675114 2.635123 4.654421 5.301241 4.572600 14 H 4.039746 2.430155 5.606894 5.929337 4.759535 15 H 4.607504 3.716945 4.931936 6.008074 5.565824 16 H 4.875974 5.608461 2.434221 4.759934 5.934085 17 S 4.939759 4.962623 4.139240 5.582858 5.898081 18 O 4.894625 5.377080 3.828560 5.115044 5.750317 19 O 4.808119 4.227299 4.909078 5.979326 5.713880 11 12 13 14 15 11 C 0.000000 12 H 1.081595 0.000000 13 C 2.936451 2.713628 0.000000 14 H 4.015240 3.739185 1.081858 0.000000 15 H 2.704148 2.102530 1.082429 1.801133 0.000000 16 H 1.081128 1.802085 4.017150 5.095010 3.731229 17 S 2.557152 2.657374 3.336129 4.084288 3.137300 18 O 3.210633 3.687879 4.347301 5.079401 4.372153 19 O 3.064951 2.858926 2.434445 2.926667 2.288674 16 17 18 19 16 H 0.000000 17 S 3.003463 0.000000 18 O 3.355880 1.415245 0.000000 19 O 3.854955 1.422301 2.610383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789217 0.7757709 0.6661943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4486843561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.909286738670E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=6.86D-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 0.000749611 0.000097200 0.000351461 2 6 0.000833224 0.000358548 0.000535742 3 6 0.000557008 0.000329529 0.000469995 4 6 0.000068165 0.000057518 -0.000020459 5 6 -0.000113243 -0.000197738 -0.000353592 6 6 0.000201781 -0.000175978 -0.000163050 7 1 0.000089384 0.000007520 0.000044783 8 1 -0.000013560 0.000006258 -0.000012294 9 1 -0.000045588 -0.000029935 -0.000063350 10 1 -0.000000128 -0.000033406 -0.000035777 11 6 0.001238944 0.000660132 0.001479406 12 1 0.000085677 0.000058045 0.000061120 13 6 0.001597161 0.000781774 0.001251643 14 1 0.000219455 0.000060399 0.000225692 15 1 0.000099204 0.000056379 0.000026962 16 1 0.000122982 0.000076519 0.000177347 17 16 -0.002221754 -0.000935839 -0.002678968 18 8 -0.000438441 -0.000781988 -0.000405046 19 8 -0.003029881 -0.000394936 -0.000891616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029881 RMS 0.000793694 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 = 0.007260356 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.39285 # 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 2.019301 1.188316 -0.467522 2 6 0 0.846365 1.040402 0.405670 3 6 0 0.555322 -0.313002 0.934852 4 6 0 1.476536 -1.394645 0.556447 5 6 0 2.551821 -1.175125 -0.226829 6 6 0 2.829062 0.151296 -0.759845 7 1 0 2.203988 2.185881 -0.867704 8 1 0 1.250417 -2.386690 0.947371 9 1 0 3.241068 -1.975932 -0.493503 10 1 0 3.701329 0.262906 -1.401008 11 6 0 -0.529407 -0.581459 1.695892 12 1 0 -1.168205 0.178549 2.124607 13 6 0 0.054953 2.102753 0.654238 14 1 0 0.215743 3.075426 0.208995 15 1 0 -0.810999 2.079472 1.303089 16 1 0 -0.760551 -1.575262 2.052954 17 16 0 -2.081365 -0.289406 -0.345777 18 8 0 -1.797277 -1.413194 -1.156335 19 8 0 -1.893664 1.111331 -0.491988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469734 0.000000 3 C 2.522665 1.482040 0.000000 4 C 2.831041 2.519783 1.470298 0.000000 5 C 2.434618 2.866565 2.465516 1.348313 0.000000 6 C 1.347804 2.465770 2.873581 2.439649 1.456147 7 H 1.090593 2.185576 3.494528 3.921424 3.439197 8 H 3.920940 3.493087 2.187120 1.090002 2.130795 9 H 3.392028 3.954919 3.466809 2.133978 1.089710 10 H 2.134713 3.466901 3.960464 3.395411 2.183575 11 C 3.782641 2.487540 1.351994 2.446101 3.680117 12 H 4.230715 2.784965 2.151205 3.453798 4.604376 13 C 2.439918 1.347853 2.482939 3.776540 4.213682 14 H 2.696605 2.139553 3.481900 4.657452 4.869742 15 H 3.455405 2.152182 2.779634 4.226084 4.923577 16 H 4.660229 3.483880 2.138919 2.697538 4.040956 17 S 4.360498 3.302222 2.931329 3.833304 4.718587 18 O 4.669966 3.930501 3.334398 3.694836 4.453685 19 O 3.913799 2.884196 3.172087 4.328670 5.006050 6 7 8 9 10 6 C 0.000000 7 H 2.131170 0.000000 8 H 3.442104 5.011208 0.000000 9 H 2.183068 4.305375 2.491492 0.000000 10 H 1.088300 2.494850 4.306067 2.459228 0.000000 11 C 4.224558 4.658503 2.643277 4.577607 5.310637 12 H 4.929397 4.935078 3.716997 5.562191 6.012440 13 C 3.674710 2.634686 4.655121 5.301349 4.572213 14 H 4.039632 2.429751 5.608071 5.929782 4.759379 15 H 4.606909 3.716694 4.931792 6.007769 5.565354 16 H 4.876286 5.609361 2.434075 4.760035 5.934399 17 S 4.947521 4.976315 4.143863 5.585202 5.904076 18 O 4.899780 5.389506 3.829061 5.112820 5.753594 19 O 4.826755 4.252832 4.918653 5.991383 5.731500 11 12 13 14 15 11 C 0.000000 12 H 1.081421 0.000000 13 C 2.937944 2.713053 0.000000 14 H 4.017328 3.738553 1.081753 0.000000 15 H 2.704468 2.101427 1.082323 1.800879 0.000000 16 H 1.081001 1.801990 4.018612 5.097277 3.731209 17 S 2.581139 2.675003 3.359510 4.111761 3.153439 18 O 3.230243 3.700535 4.367014 5.105300 4.384088 19 O 3.084405 2.871053 2.468575 2.966251 2.309061 16 17 18 19 16 H 0.000000 17 S 3.025208 0.000000 18 O 3.376477 1.414429 0.000000 19 O 3.870201 1.420801 2.612255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712114 0.7714851 0.6632905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0407628741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000029 -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) = -0.947633537510E-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=5.08D-06 Max=5.71D-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 0.000748800 0.000095320 0.000365243 2 6 0.000812836 0.000338254 0.000512513 3 6 0.000544098 0.000326630 0.000446864 4 6 0.000061131 0.000065842 -0.000017800 5 6 -0.000123452 -0.000189926 -0.000351461 6 6 0.000206828 -0.000165207 -0.000139092 7 1 0.000090477 0.000007479 0.000048848 8 1 -0.000014077 0.000007468 -0.000011304 9 1 -0.000047762 -0.000028598 -0.000063010 10 1 0.000002110 -0.000031261 -0.000031035 11 6 0.001108680 0.000647301 0.001292869 12 1 0.000081552 0.000059456 0.000059571 13 6 0.001442392 0.000689505 0.001094740 14 1 0.000191439 0.000051935 0.000190951 15 1 0.000093528 0.000052639 0.000031922 16 1 0.000106877 0.000073255 0.000153763 17 16 -0.002081193 -0.000913171 -0.002397825 18 8 -0.000409295 -0.000700164 -0.000411844 19 8 -0.002814968 -0.000386756 -0.000773912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814968 RMS 0.000728702 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 = 0.006587344 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.65874 # 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 2.025970 1.189201 -0.464306 2 6 0 0.853234 1.043637 0.410127 3 6 0 0.559785 -0.310228 0.938866 4 6 0 1.477153 -1.394121 0.556209 5 6 0 2.550635 -1.176866 -0.229857 6 6 0 2.830968 0.149919 -0.761010 7 1 0 2.213526 2.187042 -0.862453 8 1 0 1.248935 -2.386058 0.946230 9 1 0 3.236385 -1.979379 -0.500276 10 1 0 3.702003 0.259639 -1.404216 11 6 0 -0.519837 -0.575800 1.706694 12 1 0 -1.160911 0.185350 2.129564 13 6 0 0.067418 2.108273 0.663424 14 1 0 0.234862 3.083317 0.226129 15 1 0 -0.803035 2.083768 1.306036 16 1 0 -0.750639 -1.568143 2.067657 17 16 0 -2.088069 -0.292388 -0.353293 18 8 0 -1.799902 -1.417599 -1.159107 19 8 0 -1.911724 1.108747 -0.496764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470078 0.000000 3 C 2.523268 1.482778 0.000000 4 C 2.831290 2.520571 1.470651 0.000000 5 C 2.434854 2.867295 2.465859 1.348134 0.000000 6 C 1.347651 2.466116 2.873950 2.439660 1.456388 7 H 1.090589 2.185687 3.495135 3.921680 3.439432 8 H 3.921208 3.493822 2.187247 1.090018 2.130669 9 H 3.392094 3.955612 3.467187 2.133914 1.089682 10 H 2.134621 3.467273 3.960849 3.395313 2.183647 11 C 3.782804 2.487768 1.351174 2.445656 3.679580 12 H 4.229904 2.783865 2.150385 3.453919 4.604137 13 C 2.439752 1.347263 2.483434 3.776984 4.213841 14 H 2.696746 2.139283 3.482774 4.658292 4.870306 15 H 3.455087 2.151221 2.779085 4.225779 4.923191 16 H 4.660831 3.484424 2.138628 2.697743 4.041050 17 S 4.374099 3.319493 2.946374 3.840809 4.723887 18 O 4.681395 3.944529 3.346025 3.698912 4.455180 19 O 3.938649 2.910615 3.191062 4.342532 5.020748 6 7 8 9 10 6 C 0.000000 7 H 2.131055 0.000000 8 H 3.442191 5.011488 0.000000 9 H 2.183175 4.305401 2.491531 0.000000 10 H 1.088327 2.494786 4.306026 2.459087 0.000000 11 C 4.224231 4.658872 2.642705 4.577112 5.310335 12 H 4.928669 4.934143 3.717496 5.562223 6.011744 13 C 3.674421 2.634441 4.655639 5.301458 4.571957 14 H 4.039682 2.429697 5.609006 5.930236 4.759438 15 H 4.606347 3.716537 4.931469 6.007399 5.564916 16 H 4.876577 5.610101 2.434108 4.760227 5.934705 17 S 4.955683 4.991045 4.148229 5.587249 5.910508 18 O 4.905156 5.402689 3.829590 5.110171 5.757098 19 O 4.845854 4.279502 4.928048 6.003296 5.749642 11 12 13 14 15 11 C 0.000000 12 H 1.081270 0.000000 13 C 2.938968 2.712194 0.000000 14 H 4.018804 3.737575 1.081653 0.000000 15 H 2.704447 2.100064 1.082238 1.800702 0.000000 16 H 1.080883 1.801914 4.019593 5.098874 3.730854 17 S 2.604462 2.693034 3.382752 4.138492 3.170300 18 O 3.249616 3.713908 4.386374 5.130048 4.396618 19 O 3.103269 2.883398 2.502417 3.004885 2.330225 16 17 18 19 16 H 0.000000 17 S 3.045861 0.000000 18 O 3.396413 1.413675 0.000000 19 O 3.884599 1.419457 2.614120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638098 0.7671575 0.6603169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6353716371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000504 0.000239 0.000367 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) = -0.982660424864E-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=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-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 0.000739030 0.000091888 0.000370778 2 6 0.000782854 0.000317224 0.000482769 3 6 0.000522171 0.000318465 0.000416801 4 6 0.000051651 0.000070986 -0.000018908 5 6 -0.000129097 -0.000179525 -0.000341459 6 6 0.000210670 -0.000152662 -0.000112838 7 1 0.000090250 0.000006915 0.000051442 8 1 -0.000014692 0.000008323 -0.000010861 9 1 -0.000048809 -0.000026587 -0.000061178 10 1 0.000004404 -0.000028951 -0.000025999 11 6 0.000983996 0.000622375 0.001119405 12 1 0.000076615 0.000059164 0.000056958 13 6 0.001299378 0.000611036 0.000946413 14 1 0.000167017 0.000045117 0.000159823 15 1 0.000087499 0.000049355 0.000033760 16 1 0.000091646 0.000068741 0.000131504 17 16 -0.001936662 -0.000885063 -0.002115422 18 8 -0.000377920 -0.000616371 -0.000415704 19 8 -0.002600002 -0.000380430 -0.000667285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600002 RMS 0.000664784 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 = 0.006085692 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.92463 # 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 2.033135 1.190160 -0.460731 2 6 0 0.860492 1.046945 0.414711 3 6 0 0.564478 -0.307249 0.942934 4 6 0 1.477702 -1.393504 0.555936 5 6 0 2.549316 -1.178655 -0.233072 6 6 0 2.833119 0.148496 -0.762032 7 1 0 2.223920 2.188334 -0.856488 8 1 0 1.247228 -2.385316 0.944990 9 1 0 3.231267 -1.983018 -0.507477 10 1 0 3.703011 0.256305 -1.407150 11 6 0 -0.510545 -0.569856 1.716956 12 1 0 -1.153272 0.192524 2.134737 13 6 0 0.079741 2.113688 0.672119 14 1 0 0.253260 3.090727 0.241933 15 1 0 -0.794616 2.088298 1.309261 16 1 0 -0.741323 -1.560798 2.081437 17 16 0 -2.094914 -0.295584 -0.360540 18 8 0 -1.802558 -1.421834 -1.162168 19 8 0 -1.930026 1.106003 -0.501282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470374 0.000000 3 C 2.523779 1.483403 0.000000 4 C 2.831508 2.521246 1.470951 0.000000 5 C 2.435069 2.867934 2.466155 1.347980 0.000000 6 C 1.347525 2.466413 2.874256 2.439664 1.456596 7 H 1.090584 2.185784 3.495654 3.921906 3.439643 8 H 3.921445 3.494449 2.187353 1.090033 2.130562 9 H 3.392162 3.956220 3.467514 2.133861 1.089657 10 H 2.134545 3.467593 3.961171 3.395228 2.183708 11 C 3.782894 2.487897 1.350462 2.445300 3.679130 12 H 4.229057 2.782763 2.149612 3.454001 4.603891 13 C 2.439672 1.346764 2.483796 3.777326 4.213988 14 H 2.697007 2.139072 3.483460 4.658990 4.870845 15 H 3.454808 2.150353 2.778485 4.225385 4.922770 16 H 4.661331 3.484840 2.138385 2.698001 4.041199 17 S 4.388423 3.337337 2.961680 3.848239 4.729158 18 O 4.693301 3.958946 3.358068 3.703079 4.456587 19 O 3.964262 2.937605 3.210232 4.356358 5.035485 6 7 8 9 10 6 C 0.000000 7 H 2.130959 0.000000 8 H 3.442264 5.011739 0.000000 9 H 2.183270 4.305430 2.491569 0.000000 10 H 1.088352 2.494729 4.305995 2.458967 0.000000 11 C 4.223921 4.659134 2.642270 4.576711 5.310050 12 H 4.927933 4.933164 3.717950 5.562235 6.011033 13 C 3.674216 2.634334 4.656020 5.301562 4.571796 14 H 4.039845 2.429885 5.609751 5.930685 4.759643 15 H 4.605817 3.716455 4.931028 6.006986 5.564507 16 H 4.876847 5.610709 2.434270 4.760484 5.934998 17 S 4.964263 5.006809 4.152264 5.589027 5.917423 18 O 4.910759 5.416575 3.830092 5.107146 5.760856 19 O 4.865425 4.307305 4.937200 6.015067 5.768335 11 12 13 14 15 11 C 0.000000 12 H 1.081139 0.000000 13 C 2.939648 2.711170 0.000000 14 H 4.019821 3.736391 1.081561 0.000000 15 H 2.704200 2.098572 1.082171 1.800582 0.000000 16 H 1.080773 1.801855 4.020220 5.099966 3.730282 17 S 2.627059 2.711337 3.405891 4.164612 3.187774 18 O 3.268718 3.727909 4.405403 5.153746 4.409641 19 O 3.121539 2.895926 2.536032 3.042735 2.352047 16 17 18 19 16 H 0.000000 17 S 3.065327 0.000000 18 O 3.415626 1.412982 0.000000 19 O 3.898112 1.418253 2.615909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567333 0.7627979 0.6572744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2330238578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.101451587835E-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=9.31D-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 0.000721977 0.000087064 0.000368993 2 6 0.000745770 0.000296167 0.000448204 3 6 0.000493188 0.000306349 0.000381370 4 6 0.000040034 0.000073503 -0.000023640 5 6 -0.000130080 -0.000167179 -0.000324916 6 6 0.000213978 -0.000139252 -0.000085270 7 1 0.000088869 0.000005896 0.000052677 8 1 -0.000015464 0.000008890 -0.000010997 9 1 -0.000048773 -0.000024103 -0.000058103 10 1 0.000006734 -0.000026596 -0.000020859 11 6 0.000868349 0.000589771 0.000962306 12 1 0.000071297 0.000057634 0.000053668 13 6 0.001170230 0.000545006 0.000810793 14 1 0.000146218 0.000039576 0.000132889 15 1 0.000081442 0.000046507 0.000033362 16 1 0.000077818 0.000063599 0.000111286 17 16 -0.001793370 -0.000852936 -0.001843893 18 8 -0.000346105 -0.000535178 -0.000416152 19 8 -0.002392114 -0.000374717 -0.000571719 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392114 RMS 0.000603933 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 = 0.005753898 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 3.19052 # 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 2.040784 1.191183 -0.456822 2 6 0 0.868097 1.050326 0.419372 3 6 0 0.569345 -0.304083 0.946995 4 6 0 1.478151 -1.392805 0.555583 5 6 0 2.547891 -1.180478 -0.236422 6 6 0 2.835546 0.147042 -0.762865 7 1 0 2.235142 2.189732 -0.849869 8 1 0 1.245240 -2.384480 0.943571 9 1 0 3.225778 -1.986809 -0.514994 10 1 0 3.704411 0.252922 -1.409721 11 6 0 -0.501542 -0.563675 1.726668 12 1 0 -1.145344 0.200018 2.140079 13 6 0 0.091965 2.119047 0.680308 14 1 0 0.271084 3.097753 0.256466 15 1 0 -0.785805 2.093097 1.312624 16 1 0 -0.732615 -1.553288 2.094258 17 16 0 -2.101891 -0.298997 -0.367469 18 8 0 -1.805233 -1.425867 -1.165528 19 8 0 -1.948564 1.103076 -0.505538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470630 0.000000 3 C 2.524214 1.483935 0.000000 4 C 2.831699 2.521827 1.471207 0.000000 5 C 2.435264 2.868494 2.466412 1.347849 0.000000 6 C 1.347420 2.466670 2.874509 2.439663 1.456776 7 H 1.090578 2.185871 3.496099 3.922105 3.439832 8 H 3.921653 3.494984 2.187442 1.090046 2.130470 9 H 3.392231 3.956752 3.467797 2.133817 1.089634 10 H 2.134481 3.467869 3.961440 3.395155 2.183760 11 C 3.782932 2.487957 1.349843 2.445012 3.678751 12 H 4.228205 2.781690 2.148889 3.454047 4.603641 13 C 2.439650 1.346341 2.484064 3.777589 4.214123 14 H 2.697337 2.138906 3.484003 4.659571 4.871350 15 H 3.454561 2.149572 2.777874 4.224941 4.922333 16 H 4.661746 3.485158 2.138183 2.698289 4.041383 17 S 4.403450 3.355685 2.977136 3.855534 4.734411 18 O 4.705642 3.973680 3.370426 3.707281 4.457930 19 O 3.990619 2.965101 3.229522 4.370101 5.050262 6 7 8 9 10 6 C 0.000000 7 H 2.130877 0.000000 8 H 3.442325 5.011961 0.000000 9 H 2.183355 4.305461 2.491603 0.000000 10 H 1.088376 2.494679 4.305972 2.458866 0.000000 11 C 4.223630 4.659316 2.641935 4.576382 5.309784 12 H 4.927207 4.932183 3.718354 5.562224 6.010325 13 C 3.674070 2.634320 4.656298 5.301659 4.571697 14 H 4.040074 2.430227 5.610345 5.931116 4.759935 15 H 4.605319 3.716427 4.930521 6.006548 5.564122 16 H 4.877094 5.611209 2.434517 4.760779 5.935273 17 S 4.973285 5.023578 4.155881 5.590575 5.924867 18 O 4.916605 5.431098 3.830486 5.103815 5.764906 19 O 4.885481 4.336218 4.946044 6.026715 5.787611 11 12 13 14 15 11 C 0.000000 12 H 1.081026 0.000000 13 C 2.940088 2.710081 0.000000 14 H 4.020509 3.735121 1.081476 0.000000 15 H 2.703826 2.097068 1.082117 1.800504 0.000000 16 H 1.080672 1.801813 4.020601 5.100693 3.729598 17 S 2.648883 2.729798 3.428962 4.190252 3.205762 18 O 3.287519 3.742458 4.424126 5.176514 4.423073 19 O 3.139215 2.908601 2.569473 3.079972 2.374419 16 17 18 19 16 H 0.000000 17 S 3.083547 0.000000 18 O 3.434087 1.412352 0.000000 19 O 3.910721 1.417174 2.617571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5499981 0.7584160 0.6541639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8342349381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000505 0.000248 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) = -0.104341229773E-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 0.000699172 0.000081188 0.000361057 2 6 0.000703937 0.000275518 0.000410463 3 6 0.000459209 0.000291494 0.000342353 4 6 0.000026807 0.000073903 -0.000031393 5 6 -0.000126769 -0.000153540 -0.000303458 6 6 0.000217176 -0.000125736 -0.000057313 7 1 0.000086520 0.000004527 0.000052735 8 1 -0.000016393 0.000009239 -0.000011664 9 1 -0.000047753 -0.000021345 -0.000054085 10 1 0.000009093 -0.000024288 -0.000015749 11 6 0.000763445 0.000553185 0.000822627 12 1 0.000065922 0.000055284 0.000049988 13 6 0.001055140 0.000489331 0.000689908 14 1 0.000128720 0.000034984 0.000110164 15 1 0.000075560 0.000043981 0.000031518 16 1 0.000065604 0.000058320 0.000093406 17 16 -0.001654569 -0.000817708 -0.001591420 18 8 -0.000315200 -0.000459647 -0.000412788 19 8 -0.002195622 -0.000368689 -0.000486347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195622 RMS 0.000547299 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 = 0.005583597 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 3.45641 # 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 2.048899 1.192258 -0.452614 2 6 0 0.876004 1.053778 0.424056 3 6 0 0.574324 -0.300752 0.950980 4 6 0 1.478466 -1.392036 0.555100 5 6 0 2.546390 -1.182318 -0.239851 6 6 0 2.838279 0.145571 -0.763460 7 1 0 2.247150 2.191208 -0.842668 8 1 0 1.242910 -2.383572 0.941880 9 1 0 3.219998 -1.990712 -0.522708 10 1 0 3.706272 0.249508 -1.411839 11 6 0 -0.492833 -0.557294 1.735825 12 1 0 -1.137176 0.207792 2.145546 13 6 0 0.104131 2.124392 0.687985 14 1 0 0.288474 3.104480 0.269814 15 1 0 -0.776650 2.098188 1.316014 16 1 0 -0.724515 -1.545656 2.106115 17 16 0 -2.108987 -0.302628 -0.374044 18 8 0 -1.807919 -1.429674 -1.169186 19 8 0 -1.967332 1.099950 -0.509521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470854 0.000000 3 C 2.524585 1.484389 0.000000 4 C 2.831865 2.522328 1.471426 0.000000 5 C 2.435442 2.868987 2.466634 1.347736 0.000000 6 C 1.347331 2.466893 2.874718 2.439658 1.456933 7 H 1.090571 2.185950 3.496481 3.922278 3.440001 8 H 3.921835 3.495445 2.187516 1.090059 2.130389 9 H 3.392298 3.957220 3.468042 2.133780 1.089613 10 H 2.134426 3.468109 3.961666 3.395090 2.183805 11 C 3.782936 2.487972 1.349303 2.444775 3.678427 12 H 4.227373 2.780667 2.148217 3.454063 4.603388 13 C 2.439665 1.345979 2.484265 3.777793 4.214242 14 H 2.697701 2.138775 3.484437 4.660056 4.871814 15 H 3.454343 2.148871 2.777282 4.224477 4.921893 16 H 4.662092 3.485404 2.138014 2.698587 4.041583 17 S 4.419149 3.374459 2.992633 3.862634 4.739662 18 O 4.718374 3.988658 3.382994 3.711455 4.459243 19 O 4.017695 2.993035 3.248853 4.383713 5.065091 6 7 8 9 10 6 C 0.000000 7 H 2.130807 0.000000 8 H 3.442376 5.012156 0.000000 9 H 2.183432 4.305492 2.491633 0.000000 10 H 1.088397 2.494633 4.305955 2.458780 0.000000 11 C 4.223358 4.659441 2.641674 4.576109 5.309538 12 H 4.926503 4.931229 3.718708 5.562191 6.009635 13 C 3.673962 2.634367 4.656503 5.301744 4.571638 14 H 4.040335 2.430657 5.610822 5.931518 4.760269 15 H 4.604850 3.716440 4.929987 6.006097 5.563757 16 H 4.877316 5.611618 2.434811 4.761089 5.935528 17 S 4.982768 5.041305 4.158990 5.591942 5.932884 18 O 4.922719 5.446190 3.830675 5.100259 5.769301 19 O 4.906040 4.366198 4.954507 6.038275 5.807513 11 12 13 14 15 11 C 0.000000 12 H 1.080929 0.000000 13 C 2.940370 2.709000 0.000000 14 H 4.020972 3.733851 1.081398 0.000000 15 H 2.703402 2.095638 1.082074 1.800458 0.000000 16 H 1.080579 1.801784 4.020821 5.101168 3.728884 17 S 2.669898 2.748322 3.451988 4.215537 3.224180 18 O 3.305992 3.757477 4.442568 5.198474 4.436840 19 O 3.156293 2.921384 2.602780 3.116755 2.397245 16 17 18 19 16 H 0.000000 17 S 3.100496 0.000000 18 O 3.451784 1.411782 0.000000 19 O 3.922420 1.416208 2.619078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436209 0.7540213 0.6509874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4395362336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.106959193372E-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=5.08D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-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 0.000672041 0.000074660 0.000348294 2 6 0.000659410 0.000255559 0.000371177 3 6 0.000422317 0.000274883 0.000301600 4 6 0.000012604 0.000072694 -0.000041269 5 6 -0.000119807 -0.000139217 -0.000278785 6 6 0.000220425 -0.000112727 -0.000029835 7 1 0.000083398 0.000002943 0.000051823 8 1 -0.000017428 0.000009459 -0.000012753 9 1 -0.000045910 -0.000018498 -0.000049478 10 1 0.000011428 -0.000022097 -0.000010808 11 6 0.000669719 0.000515351 0.000699994 12 1 0.000060712 0.000052441 0.000046115 13 6 0.000953170 0.000441895 0.000584156 14 1 0.000114030 0.000031081 0.000091325 15 1 0.000069984 0.000041660 0.000028856 16 1 0.000055026 0.000053233 0.000077904 17 16 -0.001522218 -0.000780086 -0.001362835 18 8 -0.000286149 -0.000391407 -0.000405431 19 8 -0.002012752 -0.000361827 -0.000410051 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012752 RMS 0.000495418 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 = 0.005564569 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 3.72230 # 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 2.057458 1.193372 -0.448143 2 6 0 0.884167 1.057294 0.428707 3 6 0 0.579358 -0.297276 0.954824 4 6 0 1.478613 -1.391206 0.554438 5 6 0 2.544850 -1.184158 -0.243306 6 6 0 2.841354 0.144094 -0.763770 7 1 0 2.259891 2.192730 -0.834966 8 1 0 1.240175 -2.382608 0.939825 9 1 0 3.214011 -1.994688 -0.530499 10 1 0 3.708658 0.246078 -1.413414 11 6 0 -0.484421 -0.550744 1.744425 12 1 0 -1.128809 0.215814 2.151095 13 6 0 0.116268 2.129751 0.695154 14 1 0 0.305552 3.110977 0.282076 15 1 0 -0.767195 2.103582 1.319347 16 1 0 -0.717011 -1.537932 2.117022 17 16 0 -2.116190 -0.306469 -0.380240 18 8 0 -1.810609 -1.433246 -1.173131 19 8 0 -1.986321 1.096619 -0.513213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471052 0.000000 3 C 2.524901 1.484779 0.000000 4 C 2.832009 2.522762 1.471615 0.000000 5 C 2.435603 2.869421 2.466826 1.347637 0.000000 6 C 1.347256 2.467087 2.874891 2.439648 1.457070 7 H 1.090563 2.186024 3.496809 3.922428 3.440151 8 H 3.921994 3.495842 2.187581 1.090070 2.130319 9 H 3.392363 3.957631 3.468254 2.133749 1.089594 10 H 2.134380 3.468318 3.961856 3.395032 2.183845 11 C 3.782915 2.487958 1.348830 2.444575 3.678147 12 H 4.226577 2.779709 2.147595 3.454053 4.603134 13 C 2.439703 1.345670 2.484420 3.777953 4.214346 14 H 2.698074 2.138670 3.484789 4.660462 4.872234 15 H 3.454152 2.148244 2.776725 4.224013 4.921459 16 H 4.662378 3.485596 2.137874 2.698882 4.041787 17 S 4.435478 3.393580 3.008065 3.869480 4.744932 18 O 4.731455 4.003810 3.395668 3.715540 4.460565 19 O 4.045459 3.021334 3.268147 4.397149 5.079990 6 7 8 9 10 6 C 0.000000 7 H 2.130746 0.000000 8 H 3.442417 5.012327 0.000000 9 H 2.183501 4.305522 2.491659 0.000000 10 H 1.088418 2.494590 4.305942 2.458709 0.000000 11 C 4.223106 4.659524 2.641465 4.575877 5.309311 12 H 4.925828 4.930319 3.719013 5.562136 6.008971 13 C 3.673879 2.634455 4.656653 5.301814 4.571602 14 H 4.040604 2.431132 5.611206 5.931882 4.760616 15 H 4.604410 3.716485 4.929449 6.005643 5.563413 16 H 4.877514 5.611953 2.435128 4.761400 5.935758 17 S 4.992729 5.059926 4.161503 5.593183 5.941516 18 O 4.929132 5.461779 3.830555 5.096567 5.774095 19 O 4.927121 4.397192 4.962521 6.049787 5.828084 11 12 13 14 15 11 C 0.000000 12 H 1.080846 0.000000 13 C 2.940553 2.707976 0.000000 14 H 4.021284 3.732639 1.081326 0.000000 15 H 2.702980 2.094335 1.082039 1.800434 0.000000 16 H 1.080493 1.801767 4.020941 5.101472 3.728194 17 S 2.690082 2.766831 3.474983 4.240570 3.242950 18 O 3.324111 3.772894 4.460750 5.219744 4.450877 19 O 3.172765 2.934226 2.635981 3.153221 2.420437 16 17 18 19 16 H 0.000000 17 S 3.116170 0.000000 18 O 3.468720 1.411270 0.000000 19 O 3.933210 1.415345 2.620416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376174 0.7496222 0.6477474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0494727893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.109330432073E-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=6.01D-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=8.59D-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 0.000641879 0.000067891 0.000332137 2 6 0.000613917 0.000236454 0.000331814 3 6 0.000384336 0.000257370 0.000260825 4 6 -0.000001791 0.000070346 -0.000052209 5 6 -0.000110072 -0.000124757 -0.000252546 6 6 0.000223597 -0.000100671 -0.000003668 7 1 0.000079702 0.000001271 0.000050191 8 1 -0.000018486 0.000009629 -0.000014126 9 1 -0.000043424 -0.000015703 -0.000044596 10 1 0.000013671 -0.000020076 -0.000006145 11 6 0.000586843 0.000478049 0.000593246 12 1 0.000055802 0.000049335 0.000042182 13 6 0.000862861 0.000400832 0.000492791 14 1 0.000101644 0.000027684 0.000075875 15 1 0.000064748 0.000039442 0.000025796 16 1 0.000045975 0.000048522 0.000064634 17 16 -0.001397469 -0.000740562 -0.001160177 18 8 -0.000259497 -0.000331151 -0.000394257 19 8 -0.001844234 -0.000353904 -0.000341769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844234 RMS 0.000448400 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 = 0.005676265 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 3.98819 # 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 2.066432 1.194513 -0.443445 2 6 0 0.892543 1.060866 0.433272 3 6 0 0.584396 -0.293677 0.958464 4 6 0 1.478563 -1.390326 0.553550 5 6 0 2.543308 -1.185984 -0.246735 6 6 0 2.844800 0.142623 -0.763752 7 1 0 2.273307 2.194272 -0.826842 8 1 0 1.236981 -2.381605 0.937322 9 1 0 3.207900 -1.998700 -0.538258 10 1 0 3.711631 0.242650 -1.414364 11 6 0 -0.476307 -0.544048 1.752470 12 1 0 -1.120278 0.224059 2.156685 13 6 0 0.128397 2.135142 0.701826 14 1 0 0.322413 3.117299 0.293355 15 1 0 -0.757480 2.109274 1.322552 16 1 0 -0.710089 -1.530135 2.127003 17 16 0 -2.123482 -0.310510 -0.386046 18 8 0 -1.813302 -1.436578 -1.177344 19 8 0 -2.005520 1.093080 -0.516590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471227 0.000000 3 C 2.525171 1.485115 0.000000 4 C 2.832134 2.523139 1.471778 0.000000 5 C 2.435749 2.869803 2.466992 1.347550 0.000000 6 C 1.347192 2.467255 2.875033 2.439636 1.457190 7 H 1.090555 2.186094 3.497089 3.922556 3.440285 8 H 3.922133 3.496185 2.187638 1.090081 2.130256 9 H 3.392425 3.957991 3.468437 2.133722 1.089576 10 H 2.134340 3.468500 3.962014 3.394980 2.183880 11 C 3.782877 2.487927 1.348415 2.444405 3.677904 12 H 4.225823 2.778821 2.147021 3.454021 4.602881 13 C 2.439756 1.345403 2.484544 3.778076 4.214432 14 H 2.698441 2.138585 3.485077 4.660802 4.872609 15 H 3.453985 2.147685 2.776214 4.223559 4.921035 16 H 4.662615 3.485748 2.137757 2.699167 4.041987 17 S 4.452389 3.412969 3.023342 3.876025 4.750241 18 O 4.744848 4.019068 3.408351 3.719477 4.461937 19 O 4.073872 3.049925 3.287331 4.410368 5.094977 6 7 8 9 10 6 C 0.000000 7 H 2.130692 0.000000 8 H 3.442451 5.012475 0.000000 9 H 2.183565 4.305550 2.491681 0.000000 10 H 1.088437 2.494552 4.305930 2.458649 0.000000 11 C 4.222872 4.659574 2.641295 4.575678 5.309101 12 H 4.925184 4.929462 3.719275 5.562060 6.008335 13 C 3.673813 2.634570 4.656761 5.301868 4.571581 14 H 4.040868 2.431626 5.611513 5.932206 4.760957 15 H 4.603999 3.716556 4.928922 6.005190 5.563088 16 H 4.877687 5.612224 2.435452 4.761702 5.935963 17 S 5.003181 5.079369 4.163346 5.594353 5.950796 18 O 4.935874 5.477800 3.830028 5.092826 5.779349 19 O 4.948744 4.429135 4.970021 6.061297 5.849363 11 12 13 14 15 11 C 0.000000 12 H 1.080776 0.000000 13 C 2.940677 2.707036 0.000000 14 H 4.021497 3.731514 1.081260 0.000000 15 H 2.702592 2.093187 1.082011 1.800425 0.000000 16 H 1.080415 1.801759 4.021000 5.101664 3.727557 17 S 2.709424 2.785258 3.497947 4.265427 3.261996 18 O 3.341852 3.788634 4.478689 5.240423 4.465120 19 O 3.188623 2.947075 2.669088 3.189474 2.443910 16 17 18 19 16 H 0.000000 17 S 3.130587 0.000000 18 O 3.484902 1.410813 0.000000 19 O 3.943093 1.414576 2.621586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320023 0.7452268 0.6444471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6645917387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.111479193576E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=8.35D-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 0.000609870 0.000061225 0.000313976 2 6 0.000568810 0.000218330 0.000293623 3 6 0.000346771 0.000239596 0.000221492 4 6 -0.000015593 0.000067282 -0.000063205 5 6 -0.000098521 -0.000110612 -0.000226143 6 6 0.000226381 -0.000089856 0.000020458 7 1 0.000075629 -0.000000382 0.000048085 8 1 -0.000019455 0.000009822 -0.000015619 9 1 -0.000040499 -0.000013064 -0.000039719 10 1 0.000015734 -0.000018256 -0.000001852 11 6 0.000514024 0.000442262 0.000500827 12 1 0.000051252 0.000046109 0.000038279 13 6 0.000782567 0.000364681 0.000414373 14 1 0.000091095 0.000024664 0.000063256 15 1 0.000059845 0.000037260 0.000022585 16 1 0.000038293 0.000044262 0.000053366 17 16 -0.001280958 -0.000699675 -0.000983458 18 8 -0.000235487 -0.000278745 -0.000379678 19 8 -0.001689759 -0.000344903 -0.000280646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689759 RMS 0.000406078 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 = 0.005897221 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 4.25408 # 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 2.075797 1.195668 -0.438552 2 6 0 0.901091 1.064483 0.437707 3 6 0 0.589393 -0.289972 0.961849 4 6 0 1.478297 -1.389404 0.552402 5 6 0 2.541798 -1.187784 -0.250096 6 6 0 2.848643 0.141165 -0.763372 7 1 0 2.287340 2.195810 -0.818365 8 1 0 1.233287 -2.380576 0.934301 9 1 0 3.201741 -2.002718 -0.545895 10 1 0 3.715242 0.239233 -1.414622 11 6 0 -0.468490 -0.537225 1.759962 12 1 0 -1.111616 0.232507 2.162273 13 6 0 0.140525 2.140571 0.708008 14 1 0 0.339128 3.123486 0.303742 15 1 0 -0.747548 2.115247 1.325570 16 1 0 -0.703730 -1.522279 2.136089 17 16 0 -2.130850 -0.314738 -0.391461 18 8 0 -1.815998 -1.439674 -1.181799 19 8 0 -2.024916 1.089339 -0.519625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471385 0.000000 3 C 2.525400 1.485405 0.000000 4 C 2.832241 2.523466 1.471919 0.000000 5 C 2.435881 2.870139 2.467136 1.347474 0.000000 6 C 1.347137 2.467401 2.875148 2.439621 1.457296 7 H 1.090546 2.186161 3.497326 3.922665 3.440404 8 H 3.922253 3.496483 2.187689 1.090092 2.130200 9 H 3.392484 3.958306 3.468595 2.133699 1.089560 10 H 2.134306 3.468660 3.962146 3.394931 2.183911 11 C 3.782827 2.487887 1.348049 2.444257 3.677689 12 H 4.225112 2.778003 2.146494 3.453973 4.602628 13 C 2.439819 1.345173 2.484645 3.778170 4.214501 14 H 2.698796 2.138514 3.485316 4.661084 4.872939 15 H 3.453842 2.147188 2.775749 4.223121 4.920623 16 H 4.662808 3.485870 2.137660 2.699438 4.042180 17 S 4.469834 3.432555 3.038385 3.882231 4.755610 18 O 4.758520 4.034374 3.420957 3.723219 4.463396 19 O 4.102892 3.078736 3.306339 4.423337 5.110070 6 7 8 9 10 6 C 0.000000 7 H 2.130646 0.000000 8 H 3.442477 5.012601 0.000000 9 H 2.183623 4.305578 2.491701 0.000000 10 H 1.088456 2.494518 4.305919 2.458600 0.000000 11 C 4.222654 4.659597 2.641156 4.575505 5.308906 12 H 4.924571 4.928657 3.719500 5.561965 6.007727 13 C 3.673757 2.634707 4.656835 5.301902 4.571569 14 H 4.041118 2.432126 5.611757 5.932487 4.761285 15 H 4.603615 3.716651 4.928409 6.004740 5.562785 16 H 4.877835 5.612440 2.435775 4.761992 5.936142 17 S 5.014132 5.099558 4.164462 5.595503 5.960749 18 O 4.942976 5.494197 3.829010 5.089116 5.785114 19 O 4.970918 4.461958 4.976956 6.072846 5.871380 11 12 13 14 15 11 C 0.000000 12 H 1.080718 0.000000 13 C 2.940765 2.706188 0.000000 14 H 4.021645 3.730490 1.081201 0.000000 15 H 2.702254 2.092206 1.081988 1.800428 0.000000 16 H 1.080343 1.801757 4.021027 5.101782 3.726990 17 S 2.727922 2.803546 3.520869 4.290161 3.281242 18 O 3.359189 3.804623 4.496388 5.260592 4.479503 19 O 3.203855 2.959874 2.702092 3.225583 2.467570 16 17 18 19 16 H 0.000000 17 S 3.143777 0.000000 18 O 3.500335 1.410406 0.000000 19 O 3.952076 1.413889 2.622599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5267882 0.7408424 0.6410904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2854260701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.113428157065E-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=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-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=5.99D-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=8.11D-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 0.000577042 0.000054904 0.000295043 2 6 0.000525094 0.000201222 0.000257559 3 6 0.000310779 0.000222049 0.000184708 4 6 -0.000028101 0.000063856 -0.000073427 5 6 -0.000086077 -0.000097119 -0.000200670 6 6 0.000228382 -0.000080390 0.000041973 7 1 0.000071352 -0.000001944 0.000045727 8 1 -0.000020233 0.000010098 -0.000017094 9 1 -0.000037324 -0.000010641 -0.000035049 10 1 0.000017529 -0.000016649 0.000002009 11 6 0.000450257 0.000408426 0.000421085 12 1 0.000047076 0.000042843 0.000034468 13 6 0.000710673 0.000332349 0.000347135 14 1 0.000081992 0.000021935 0.000052936 15 1 0.000055238 0.000035080 0.000019351 16 1 0.000031802 0.000040451 0.000043841 17 16 -0.001172965 -0.000657922 -0.000831265 18 8 -0.000214128 -0.000233605 -0.000362321 19 8 -0.001548389 -0.000334944 -0.000226009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548389 RMS 0.000368120 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 = 0.006218744 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 4.51997 # 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 2.085527 1.196830 -0.433489 2 6 0 0.909776 1.068136 0.441975 3 6 0 0.594315 -0.286179 0.964937 4 6 0 1.477802 -1.388444 0.550966 5 6 0 2.540352 -1.189546 -0.253357 6 6 0 2.852902 0.139726 -0.762604 7 1 0 2.301939 2.197324 -0.809586 8 1 0 1.229068 -2.379526 0.930715 9 1 0 3.195602 -2.006715 -0.553338 10 1 0 3.719526 0.235837 -1.414140 11 6 0 -0.460969 -0.530292 1.766904 12 1 0 -1.102854 0.241135 2.167816 13 6 0 0.152650 2.146039 0.713706 14 1 0 0.355742 3.129562 0.313317 15 1 0 -0.737448 2.121476 1.328343 16 1 0 -0.697912 -1.514375 2.144313 17 16 0 -2.138278 -0.319136 -0.396492 18 8 0 -1.818700 -1.442540 -1.186465 19 8 0 -2.044489 1.085403 -0.522289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471526 0.000000 3 C 2.525593 1.485656 0.000000 4 C 2.832335 2.523751 1.472042 0.000000 5 C 2.436002 2.870434 2.467259 1.347407 0.000000 6 C 1.347089 2.467528 2.875240 2.439604 1.457390 7 H 1.090537 2.186226 3.497527 3.922758 3.440512 8 H 3.922358 3.496740 2.187735 1.090102 2.130151 9 H 3.392540 3.958580 3.468731 2.133679 1.089544 10 H 2.134277 3.468801 3.962253 3.394887 2.183939 11 C 3.782766 2.487840 1.347726 2.444128 3.677498 12 H 4.224442 2.777253 2.146010 3.453913 4.602377 13 C 2.439890 1.344973 2.484728 3.778238 4.214553 14 H 2.699134 2.138454 3.485515 4.661317 4.873226 15 H 3.453723 2.146746 2.775331 4.222698 4.920225 16 H 4.662963 3.485969 2.137579 2.699694 4.042362 17 S 4.487767 3.452272 3.053136 3.888076 4.761059 18 O 4.772445 4.049678 3.433415 3.726730 4.464978 19 O 4.132473 3.107698 3.325112 4.436027 5.125279 6 7 8 9 10 6 C 0.000000 7 H 2.130605 0.000000 8 H 3.442498 5.012709 0.000000 9 H 2.183677 4.305605 2.491718 0.000000 10 H 1.088473 2.494488 4.305909 2.458560 0.000000 11 C 4.222448 4.659597 2.641042 4.575353 5.308722 12 H 4.923987 4.927901 3.719697 5.561855 6.007144 13 C 3.673709 2.634860 4.656878 5.301917 4.571564 14 H 4.041353 2.432624 5.611946 5.932726 4.761595 15 H 4.603260 3.716768 4.927912 6.004296 5.562505 16 H 4.877960 5.612605 2.436096 4.762266 5.936294 17 S 5.025582 5.120424 4.164818 5.596678 5.971388 18 O 4.950463 5.510926 3.827438 5.085506 5.791436 19 O 4.993645 4.495591 4.983286 6.084465 5.894152 11 12 13 14 15 11 C 0.000000 12 H 1.080669 0.000000 13 C 2.940833 2.705436 0.000000 14 H 4.021749 3.729569 1.081146 0.000000 15 H 2.701971 2.091391 1.081969 1.800439 0.000000 16 H 1.080277 1.801761 4.021035 5.101851 3.726497 17 S 2.745585 2.821645 3.543724 4.314798 3.300600 18 O 3.376095 3.820784 4.513842 5.280309 4.493948 19 O 3.218449 2.972563 2.734969 3.261585 2.491313 16 17 18 19 16 H 0.000000 17 S 3.155779 0.000000 18 O 3.515026 1.410044 0.000000 19 O 3.960162 1.413276 2.623472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5219850 0.7364751 0.6376818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9124771115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000521 0.000272 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) = -0.115197964997E-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=5.97D-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 0.000544228 0.000049065 0.000276297 2 6 0.000483442 0.000185140 0.000224247 3 6 0.000277136 0.000205066 0.000151212 4 6 -0.000038770 0.000060328 -0.000082290 5 6 -0.000073529 -0.000084502 -0.000176872 6 6 0.000229249 -0.000072250 0.000060560 7 1 0.000067009 -0.000003383 0.000043304 8 1 -0.000020744 0.000010486 -0.000018441 9 1 -0.000034070 -0.000008453 -0.000030728 10 1 0.000018977 -0.000015256 0.000005395 11 6 0.000394503 0.000376639 0.000352438 12 1 0.000043259 0.000039589 0.000030793 13 6 0.000645739 0.000303046 0.000289297 14 1 0.000074011 0.000019441 0.000044435 15 1 0.000050877 0.000032885 0.000016131 16 1 0.000026334 0.000037053 0.000035801 17 16 -0.001073512 -0.000615807 -0.000701333 18 8 -0.000195286 -0.000194901 -0.000342925 19 8 -0.001418854 -0.000324186 -0.000177323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418854 RMS 0.000334108 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 = 0.006632964 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 4.78586 # 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 2.095601 1.197991 -0.428270 2 6 0 0.918567 1.071815 0.446049 3 6 0 0.599136 -0.282314 0.967701 4 6 0 1.477076 -1.387450 0.549228 5 6 0 2.538993 -1.191264 -0.256495 6 6 0 2.857585 0.138310 -0.761432 7 1 0 2.317061 2.198802 -0.800536 8 1 0 1.224320 -2.378459 0.926534 9 1 0 3.189536 -2.010670 -0.560541 10 1 0 3.724506 0.232469 -1.412886 11 6 0 -0.453738 -0.523267 1.773301 12 1 0 -1.094023 0.249921 2.173271 13 6 0 0.164759 2.151537 0.718918 14 1 0 0.372277 3.135544 0.322137 15 1 0 -0.727241 2.127925 1.330802 16 1 0 -0.692615 -1.506433 2.151707 17 16 0 -2.145758 -0.323683 -0.401152 18 8 0 -1.821412 -1.445185 -1.191311 19 8 0 -2.064216 1.081282 -0.524558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471654 0.000000 3 C 2.525756 1.485875 0.000000 4 C 2.832416 2.523998 1.472149 0.000000 5 C 2.436112 2.870693 2.467365 1.347348 0.000000 6 C 1.347048 2.467638 2.875312 2.439586 1.457474 7 H 1.090528 2.186290 3.497695 3.922837 3.440609 8 H 3.922450 3.496962 2.187778 1.090112 2.130107 9 H 3.392594 3.958818 3.468848 2.133661 1.089530 10 H 2.134252 3.468925 3.962339 3.394845 2.183964 11 C 3.782694 2.487791 1.347440 2.444015 3.677327 12 H 4.223808 2.776567 2.145568 3.453846 4.602128 13 C 2.439968 1.344798 2.484796 3.778280 4.214587 14 H 2.699457 2.138402 3.485681 4.661505 4.873473 15 H 3.453628 2.146354 2.774955 4.222290 4.919839 16 H 4.663082 3.486049 2.137512 2.699936 4.042532 17 S 4.506147 3.472068 3.067559 3.893552 4.766605 18 O 4.786606 4.064938 3.445672 3.729991 4.466709 19 O 4.162568 3.136744 3.343603 4.448416 5.140609 6 7 8 9 10 6 C 0.000000 7 H 2.130569 0.000000 8 H 3.442515 5.012801 0.000000 9 H 2.183727 4.305632 2.491734 0.000000 10 H 1.088490 2.494462 4.305899 2.458527 0.000000 11 C 4.222253 4.659574 2.640952 4.575220 5.308545 12 H 4.923428 4.927186 3.719872 5.561734 6.006584 13 C 3.673668 2.635029 4.656892 5.301911 4.571565 14 H 4.041570 2.433118 5.612085 5.932924 4.761889 15 H 4.602933 3.716907 4.927425 6.003856 5.562250 16 H 4.878061 5.612723 2.436415 4.762525 5.936419 17 S 5.037528 5.141906 4.164406 5.597919 5.982718 18 O 4.958353 5.527956 3.825278 5.082051 5.798346 19 O 5.016915 4.529968 4.988982 6.096177 5.917678 11 12 13 14 15 11 C 0.000000 12 H 1.080630 0.000000 13 C 2.940891 2.704777 0.000000 14 H 4.021824 3.728747 1.081095 0.000000 15 H 2.701746 2.090738 1.081953 1.800455 0.000000 16 H 1.080217 1.801769 4.021035 5.101888 3.726076 17 S 2.762428 2.839511 3.566478 4.339343 3.319976 18 O 3.392549 3.837042 4.531033 5.299610 4.508368 19 O 3.232394 2.985082 2.767673 3.297481 2.515020 16 17 18 19 16 H 0.000000 17 S 3.166640 0.000000 18 O 3.528981 1.409723 0.000000 19 O 3.967361 1.412730 2.624223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176002 0.7321299 0.6342260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5461990816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000525 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) = -0.116807031431E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=1.07D-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 0.000512049 0.000043766 0.000258409 2 6 0.000444222 0.000170041 0.000193990 3 6 0.000246318 0.000188823 0.000121377 4 6 -0.000047299 0.000056877 -0.000089461 5 6 -0.000061460 -0.000072856 -0.000155195 6 6 0.000228742 -0.000065329 0.000076122 7 1 0.000062708 -0.000004695 0.000040956 8 1 -0.000020937 0.000010996 -0.000019587 9 1 -0.000030871 -0.000006497 -0.000026826 10 1 0.000020036 -0.000014059 0.000008309 11 6 0.000345771 0.000346840 0.000293444 12 1 0.000039769 0.000036381 0.000027298 13 6 0.000586536 0.000276196 0.000239191 14 1 0.000066905 0.000017141 0.000037365 15 1 0.000046725 0.000030675 0.000012944 16 1 0.000021737 0.000034015 0.000029025 17 16 -0.000982416 -0.000573806 -0.000591022 18 8 -0.000178746 -0.000161721 -0.000322222 19 8 -0.001299789 -0.000312789 -0.000134116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299789 RMS 0.000303598 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 = 0.007153605 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 5.05175 # 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 2.106004 1.199146 -0.422900 2 6 0 0.927438 1.075511 0.449913 3 6 0 0.603841 -0.278391 0.970125 4 6 0 1.476124 -1.386425 0.547182 5 6 0 2.537743 -1.192933 -0.259498 6 6 0 2.862699 0.136919 -0.759847 7 1 0 2.332675 2.200238 -0.791228 8 1 0 1.219051 -2.377372 0.921749 9 1 0 3.183583 -2.014568 -0.567480 10 1 0 3.730190 0.229131 -1.410846 11 6 0 -0.446794 -0.516169 1.779159 12 1 0 -1.085151 0.258839 2.178601 13 6 0 0.176829 2.157054 0.723636 14 1 0 0.388734 3.141435 0.330244 15 1 0 -0.716995 2.134555 1.332872 16 1 0 -0.687815 -1.498465 2.158302 17 16 0 -2.153282 -0.328362 -0.405457 18 8 0 -1.824140 -1.447615 -1.196309 19 8 0 -2.084069 1.076987 -0.526404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471770 0.000000 3 C 2.525892 1.486064 0.000000 4 C 2.832487 2.524212 1.472243 0.000000 5 C 2.436214 2.870920 2.467456 1.347296 0.000000 6 C 1.347013 2.467733 2.875365 2.439568 1.457550 7 H 1.090518 2.186351 3.497833 3.922903 3.440697 8 H 3.922531 3.497152 2.187818 1.090121 2.130068 9 H 3.392644 3.959023 3.468949 2.133647 1.089517 10 H 2.134232 3.469034 3.962406 3.394806 2.183987 11 C 3.782611 2.487741 1.347185 2.443917 3.677172 12 H 4.223205 2.775938 2.145163 3.453774 4.601883 13 C 2.440051 1.344646 2.484852 3.778300 4.214603 14 H 2.699765 2.138355 3.485818 4.661652 4.873682 15 H 3.453556 2.146008 2.774617 4.221893 4.919465 16 H 4.663168 3.486114 2.137457 2.700166 4.042689 17 S 4.524942 3.491898 3.081631 3.898668 4.772264 18 O 4.800994 4.080122 3.457689 3.732995 4.468613 19 O 4.193131 3.165813 3.361771 4.460489 5.156056 6 7 8 9 10 6 C 0.000000 7 H 2.130538 0.000000 8 H 3.442529 5.012880 0.000000 9 H 2.183774 4.305658 2.491749 0.000000 10 H 1.088506 2.494441 4.305889 2.458502 0.000000 11 C 4.222063 4.659528 2.640885 4.575101 5.308371 12 H 4.922891 4.926505 3.720032 5.561603 6.006041 13 C 3.673630 2.635213 4.656876 5.301884 4.571572 14 H 4.041771 2.433610 5.612178 5.933081 4.762167 15 H 4.602632 3.717069 4.926945 6.003421 5.562021 16 H 4.878138 5.612797 2.436736 4.762769 5.936513 17 S 5.049964 5.163956 4.163238 5.599256 5.994735 18 O 4.966659 5.545271 3.822517 5.078794 5.805867 19 O 5.040707 4.565024 4.994031 6.107991 5.941944 11 12 13 14 15 11 C 0.000000 12 H 1.080597 0.000000 13 C 2.940944 2.704207 0.000000 14 H 4.021881 3.728018 1.081049 0.000000 15 H 2.701577 2.090241 1.081941 1.800474 0.000000 16 H 1.080161 1.801779 4.021032 5.101905 3.725725 17 S 2.778475 2.857107 3.589089 4.363782 3.339261 18 O 3.408532 3.853324 4.547934 5.318511 4.522662 19 O 3.245680 2.997374 2.800144 3.333248 2.538552 16 17 18 19 16 H 0.000000 17 S 3.176413 0.000000 18 O 3.542208 1.409436 0.000000 19 O 3.973679 1.412241 2.624872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136388 0.7278109 0.6307281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1869897195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.118271551154E-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 0.000480915 0.000039000 0.000241778 2 6 0.000407606 0.000155862 0.000166847 3 6 0.000218498 0.000173425 0.000095271 4 6 -0.000053587 0.000053589 -0.000094865 5 6 -0.000050237 -0.000062210 -0.000135788 6 6 0.000226768 -0.000059460 0.000088772 7 1 0.000058510 -0.000005898 0.000038770 8 1 -0.000020804 0.000011618 -0.000020504 9 1 -0.000027817 -0.000004750 -0.000023371 10 1 0.000020694 -0.000013041 0.000010777 11 6 0.000303188 0.000318899 0.000242866 12 1 0.000036575 0.000033241 0.000023994 13 6 0.000532059 0.000251387 0.000195385 14 1 0.000060481 0.000015014 0.000031408 15 1 0.000042754 0.000028459 0.000009790 16 1 0.000017883 0.000031285 0.000023311 17 16 -0.000899302 -0.000532372 -0.000497641 18 8 -0.000164273 -0.000133189 -0.000300871 19 8 -0.001189911 -0.000300860 -0.000095927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189911 RMS 0.000276159 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 = 0.007797821 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 5.31764 # 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 2.116724 1.200292 -0.417378 2 6 0 0.936370 1.079214 0.453553 3 6 0 0.608420 -0.274422 0.972201 4 6 0 1.474960 -1.385369 0.544828 5 6 0 2.536616 -1.194547 -0.262363 6 6 0 2.868242 0.135555 -0.757845 7 1 0 2.348759 2.201627 -0.781654 8 1 0 1.213286 -2.376263 0.916363 9 1 0 3.177774 -2.018396 -0.574144 10 1 0 3.736579 0.225827 -1.408014 11 6 0 -0.440126 -0.509014 1.784489 12 1 0 -1.076265 0.267863 2.183770 13 6 0 0.188829 2.162572 0.727839 14 1 0 0.405100 3.147234 0.337655 15 1 0 -0.706788 2.141321 1.334463 16 1 0 -0.683485 -1.490485 2.164131 17 16 0 -2.160847 -0.333151 -0.409424 18 8 0 -1.826892 -1.449838 -1.201431 19 8 0 -2.104013 1.072531 -0.527805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471876 0.000000 3 C 2.526004 1.486230 0.000000 4 C 2.832551 2.524397 1.472325 0.000000 5 C 2.436307 2.871117 2.467532 1.347250 0.000000 6 C 1.346983 2.467815 2.875402 2.439549 1.457618 7 H 1.090508 2.186411 3.497943 3.922960 3.440777 8 H 3.922603 3.497313 2.187856 1.090130 2.130035 9 H 3.392692 3.959198 3.469036 2.133634 1.089504 10 H 2.134215 3.469132 3.962455 3.394770 2.184008 11 C 3.782516 2.487690 1.346957 2.443831 3.677030 12 H 4.222626 2.775363 2.144792 3.453701 4.601642 13 C 2.440140 1.344512 2.484896 3.778295 4.214599 14 H 2.700058 2.138313 3.485931 4.661760 4.873853 15 H 3.453506 2.145702 2.774314 4.221503 4.919098 16 H 4.663222 3.486167 2.137411 2.700385 4.042833 17 S 4.544131 3.511731 3.095347 3.903441 4.778052 18 O 4.815604 4.095204 3.469442 3.735747 4.470707 19 O 4.224114 3.194845 3.379585 4.472232 5.171608 6 7 8 9 10 6 C 0.000000 7 H 2.130512 0.000000 8 H 3.442540 5.012947 0.000000 9 H 2.183818 4.305685 2.491765 0.000000 10 H 1.088521 2.494425 4.305880 2.458483 0.000000 11 C 4.221876 4.659458 2.640839 4.574995 5.308195 12 H 4.922371 4.925847 3.720183 5.561467 6.005509 13 C 3.673596 2.635412 4.656831 5.301834 4.571584 14 H 4.041955 2.434099 5.612226 5.933198 4.762429 15 H 4.602357 3.717251 4.926465 6.002986 5.561817 16 H 4.878188 5.612829 2.437061 4.762999 5.936574 17 S 5.062886 5.186540 4.161345 5.600719 6.007434 18 O 4.975392 5.562866 3.819162 5.075769 5.814013 19 O 5.064994 4.600704 4.998427 6.119906 5.966924 11 12 13 14 15 11 C 0.000000 12 H 1.080572 0.000000 13 C 2.940998 2.703723 0.000000 14 H 4.021926 3.727379 1.081006 0.000000 15 H 2.701464 2.089900 1.081930 1.800494 0.000000 16 H 1.080109 1.801790 4.021031 5.101908 3.725440 17 S 2.793754 2.874402 3.611507 4.388084 3.358339 18 O 3.424031 3.869563 4.564507 5.337007 4.536718 19 O 3.258299 3.009385 2.832306 3.368836 2.561756 16 17 18 19 16 H 0.000000 17 S 3.185154 0.000000 18 O 3.554721 1.409181 0.000000 19 O 3.979130 1.411802 2.625436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101047 0.7235205 0.6271932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8351899887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.119605653552E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=5.89D-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 0.000451060 0.000034733 0.000226583 2 6 0.000373567 0.000142530 0.000142661 3 6 0.000193649 0.000158875 0.000072740 4 6 -0.000057716 0.000050496 -0.000098595 5 6 -0.000040045 -0.000052513 -0.000118635 6 6 0.000223400 -0.000054475 0.000098794 7 1 0.000054453 -0.000007017 0.000036799 8 1 -0.000020361 0.000012333 -0.000021185 9 1 -0.000024961 -0.000003185 -0.000020347 10 1 0.000020966 -0.000012176 0.000012846 11 6 0.000265995 0.000292674 0.000199605 12 1 0.000033652 0.000030192 0.000020914 13 6 0.000481536 0.000228317 0.000156700 14 1 0.000054600 0.000013040 0.000026322 15 1 0.000038948 0.000026248 0.000006660 16 1 0.000014667 0.000028818 0.000018506 17 16 -0.000823680 -0.000491891 -0.000418641 18 8 -0.000151641 -0.000108510 -0.000279428 19 8 -0.001088089 -0.000288490 -0.000062301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088089 RMS 0.000251398 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 = 0.008582088 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 5.58353 # 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 2.127754 1.201429 -0.411691 2 6 0 0.945341 1.082916 0.456962 3 6 0 0.612872 -0.270419 0.973929 4 6 0 1.473600 -1.384281 0.542170 5 6 0 2.535624 -1.196104 -0.265088 6 6 0 2.874214 0.134219 -0.755424 7 1 0 2.365302 2.202970 -0.771792 8 1 0 1.207054 -2.375125 0.910385 9 1 0 3.172130 -2.022146 -0.580539 10 1 0 3.743669 0.222558 -1.404387 11 6 0 -0.433724 -0.501823 1.789302 12 1 0 -1.067384 0.276964 2.188749 13 6 0 0.200720 2.168072 0.731499 14 1 0 0.421344 3.152932 0.344373 15 1 0 -0.696707 2.148174 1.335473 16 1 0 -0.679595 -1.482505 2.169228 17 16 0 -2.168453 -0.338033 -0.413072 18 8 0 -1.829679 -1.451857 -1.206654 19 8 0 -2.124012 1.067927 -0.528738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471972 0.000000 3 C 2.526093 1.486374 0.000000 4 C 2.832607 2.524555 1.472398 0.000000 5 C 2.436393 2.871286 2.467596 1.347208 0.000000 6 C 1.346956 2.467885 2.875424 2.439531 1.457680 7 H 1.090499 2.186469 3.498029 3.923009 3.440852 8 H 3.922666 3.497447 2.187893 1.090138 2.130006 9 H 3.392737 3.959344 3.469109 2.133624 1.089493 10 H 2.134201 3.469218 3.962487 3.394735 2.184028 11 C 3.782408 2.487639 1.346753 2.443758 3.676897 12 H 4.222065 2.774835 2.144452 3.453630 4.601403 13 C 2.440235 1.344395 2.484931 3.778265 4.214575 14 H 2.700340 2.138275 3.486023 4.661831 4.873986 15 H 3.453475 2.145433 2.774042 4.221114 4.918735 16 H 4.663245 3.486210 2.137373 2.700595 4.042963 17 S 4.563698 3.531539 3.108715 3.907899 4.783986 18 O 4.830442 4.110161 3.480918 3.738262 4.473011 19 O 4.255472 3.223780 3.397015 4.483634 5.187249 6 7 8 9 10 6 C 0.000000 7 H 2.130491 0.000000 8 H 3.442550 5.013004 0.000000 9 H 2.183860 4.305711 2.491781 0.000000 10 H 1.088535 2.494414 4.305873 2.458470 0.000000 11 C 4.221686 4.659363 2.640816 4.574900 5.308012 12 H 4.921862 4.925204 3.720331 5.561326 6.004983 13 C 3.673564 2.635625 4.656754 5.301759 4.571600 14 H 4.042123 2.434590 5.612230 5.933272 4.762678 15 H 4.602102 3.717455 4.925977 6.002547 5.561634 16 H 4.878211 5.612818 2.437397 4.763215 5.936601 17 S 5.076289 5.209636 4.158766 5.602331 6.020810 18 O 4.984561 5.580746 3.815236 5.073002 5.822797 19 O 5.089740 4.636954 5.002168 6.131913 5.992586 11 12 13 14 15 11 C 0.000000 12 H 1.080552 0.000000 13 C 2.941056 2.703323 0.000000 14 H 4.021964 3.726825 1.080967 0.000000 15 H 2.701409 2.089715 1.081922 1.800515 0.000000 16 H 1.080061 1.801802 4.021037 5.101905 3.725221 17 S 2.808303 2.891374 3.633674 4.412211 3.377080 18 O 3.439041 3.885701 4.580703 5.355078 4.550413 19 O 3.270245 3.021062 2.864070 3.404174 2.584457 16 17 18 19 16 H 0.000000 17 S 3.192928 0.000000 18 O 3.566540 1.408951 0.000000 19 O 3.983724 1.411409 2.625930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070013 0.7192603 0.6236264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4910933140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.120821651059E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.86D-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 0.000422576 0.000030923 0.000212869 2 6 0.000341997 0.000129981 0.000121137 3 6 0.000171608 0.000145159 0.000053497 4 6 -0.000059898 0.000047576 -0.000100868 5 6 -0.000030903 -0.000043696 -0.000103568 6 6 0.000218804 -0.000050205 0.000106551 7 1 0.000050545 -0.000008089 0.000035059 8 1 -0.000019643 0.000013111 -0.000021657 9 1 -0.000022323 -0.000001773 -0.000017719 10 1 0.000020893 -0.000011443 0.000014580 11 6 0.000233551 0.000268038 0.000162715 12 1 0.000030972 0.000027254 0.000018078 13 6 0.000434377 0.000206749 0.000122192 14 1 0.000049160 0.000011209 0.000021924 15 1 0.000035319 0.000024060 0.000003562 16 1 0.000011999 0.000026574 0.000014476 17 16 -0.000754956 -0.000452703 -0.000351751 18 8 -0.000140658 -0.000086992 -0.000258302 19 8 -0.000993419 -0.000275734 -0.000032775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993419 RMS 0.000228974 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 = 0.009532216 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 5.84942 # 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 2.139091 1.202554 -0.405822 2 6 0 0.954337 1.086605 0.460133 3 6 0 0.617197 -0.266395 0.975310 4 6 0 1.472063 -1.383163 0.539213 5 6 0 2.534780 -1.197602 -0.267678 6 6 0 2.880613 0.132912 -0.752581 7 1 0 2.382298 2.204268 -0.761609 8 1 0 1.200390 -2.373956 0.903824 9 1 0 3.166672 -2.025807 -0.586676 10 1 0 3.751456 0.219328 -1.399961 11 6 0 -0.427572 -0.494614 1.793614 12 1 0 -1.058526 0.286113 2.193516 13 6 0 0.212456 2.173532 0.734576 14 1 0 0.437425 3.158517 0.350382 15 1 0 -0.686848 2.155065 1.335788 16 1 0 -0.676113 -1.474540 2.173627 17 16 0 -2.176105 -0.342988 -0.416416 18 8 0 -1.832512 -1.453670 -1.211959 19 8 0 -2.144026 1.063188 -0.529178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472061 0.000000 3 C 2.526163 1.486499 0.000000 4 C 2.832658 2.524687 1.472463 0.000000 5 C 2.436473 2.871430 2.467648 1.347172 0.000000 6 C 1.346934 2.467943 2.875431 2.439513 1.457737 7 H 1.090489 2.186527 3.498092 3.923051 3.440921 8 H 3.922723 3.497554 2.187930 1.090146 2.129981 9 H 3.392779 3.959463 3.469172 2.133616 1.089482 10 H 2.134190 3.469293 3.962502 3.394703 2.184046 11 C 3.782283 2.487589 1.346569 2.443697 3.676771 12 H 4.221514 2.774351 2.144141 3.453561 4.601166 13 C 2.440334 1.344291 2.484958 3.778208 4.214528 14 H 2.700611 2.138238 3.486097 4.661865 4.874081 15 H 3.453464 2.145196 2.773796 4.220721 4.918370 16 H 4.663235 3.486243 2.137341 2.700799 4.043079 17 S 4.583637 3.551301 3.121747 3.912074 4.790086 18 O 4.845515 4.124975 3.492112 3.740560 4.475542 19 O 4.287159 3.252559 3.414035 4.494685 5.202959 6 7 8 9 10 6 C 0.000000 7 H 2.130473 0.000000 8 H 3.442559 5.013054 0.000000 9 H 2.183901 4.305738 2.491799 0.000000 10 H 1.088548 2.494409 4.305866 2.458462 0.000000 11 C 4.221491 4.659239 2.640817 4.574814 5.307817 12 H 4.921359 4.924566 3.720481 5.561182 6.004454 13 C 3.673531 2.635855 4.656641 5.301655 4.571618 14 H 4.042274 2.435086 5.612189 5.933303 4.762913 15 H 4.601865 3.717681 4.925474 6.002097 5.561470 16 H 4.878205 5.612764 2.437747 4.763419 5.936589 17 S 5.090175 5.233231 4.155549 5.604118 6.034861 18 O 4.994178 5.598924 3.810769 5.070518 5.832235 19 O 5.114911 4.673724 5.005255 6.143998 6.018894 11 12 13 14 15 11 C 0.000000 12 H 1.080537 0.000000 13 C 2.941123 2.703008 0.000000 14 H 4.022003 3.726354 1.080930 0.000000 15 H 2.701412 2.089694 1.081917 1.800536 0.000000 16 H 1.080017 1.801815 4.021051 5.101902 3.725067 17 S 2.822161 2.908006 3.655527 4.436108 3.395346 18 O 3.453566 3.901687 4.596465 5.372689 4.563610 19 O 3.281513 3.032362 2.895332 3.439174 2.606466 16 17 18 19 16 H 0.000000 17 S 3.199798 0.000000 18 O 3.577693 1.408744 0.000000 19 O 3.987479 1.411055 2.626368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043328 0.7150310 0.6200322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1549653739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.121930335935E-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=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-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=9.61D-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 0.000395467 0.000027533 0.000200567 2 6 0.000312722 0.000118176 0.000101964 3 6 0.000152126 0.000132214 0.000037164 4 6 -0.000060407 0.000044791 -0.000101953 5 6 -0.000022737 -0.000035645 -0.000090364 6 6 0.000213233 -0.000046551 0.000112457 7 1 0.000046786 -0.000009137 0.000033560 8 1 -0.000018693 0.000013939 -0.000021954 9 1 -0.000019902 -0.000000491 -0.000015446 10 1 0.000020522 -0.000010824 0.000016047 11 6 0.000205315 0.000244886 0.000131378 12 1 0.000028519 0.000024443 0.000015492 13 6 0.000390161 0.000186503 0.000091107 14 1 0.000044084 0.000009510 0.000018071 15 1 0.000031887 0.000021910 0.000000498 16 1 0.000009800 0.000024519 0.000011108 17 16 -0.000692528 -0.000415043 -0.000294975 18 8 -0.000131147 -0.000068091 -0.000237823 19 8 -0.000905207 -0.000262641 -0.000006897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905207 RMS 0.000208604 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 = 0.010673697 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 6.11531 # 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 2.150733 1.203669 -0.399753 2 6 0 0.963338 1.090272 0.463057 3 6 0 0.621400 -0.262362 0.976349 4 6 0 1.470371 -1.382015 0.535961 5 6 0 2.534095 -1.199038 -0.270137 6 6 0 2.887441 0.131637 -0.749307 7 1 0 2.399746 2.205525 -0.751062 8 1 0 1.193330 -2.372751 0.896687 9 1 0 3.161417 -2.029372 -0.592569 10 1 0 3.759943 0.216143 -1.394724 11 6 0 -0.421654 -0.487407 1.797442 12 1 0 -1.049700 0.295282 2.198056 13 6 0 0.223984 2.178926 0.737019 14 1 0 0.453290 3.163970 0.355648 15 1 0 -0.677311 2.161940 1.335280 16 1 0 -0.672999 -1.466605 2.177365 17 16 0 -2.183808 -0.347999 -0.419469 18 8 0 -1.835405 -1.455276 -1.217332 19 8 0 -2.164013 1.058331 -0.529099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472144 0.000000 3 C 2.526215 1.486609 0.000000 4 C 2.832704 2.524797 1.472520 0.000000 5 C 2.436548 2.871548 2.467689 1.347139 0.000000 6 C 1.346914 2.467991 2.875424 2.439497 1.457791 7 H 1.090478 2.186583 3.498132 3.923087 3.440987 8 H 3.922774 3.497636 2.187966 1.090153 2.129961 9 H 3.392817 3.959555 3.469224 2.133609 1.089472 10 H 2.134182 3.469359 3.962500 3.394672 2.184064 11 C 3.782139 2.487540 1.346403 2.443648 3.676650 12 H 4.220965 2.773905 2.143854 3.453497 4.600929 13 C 2.440438 1.344198 2.484976 3.778122 4.214453 14 H 2.700875 2.138203 3.486156 4.661861 4.874135 15 H 3.453470 2.144988 2.773575 4.220316 4.917994 16 H 4.663192 3.486269 2.137314 2.700999 4.043181 17 S 4.603945 3.570995 3.134460 3.916001 4.796372 18 O 4.860835 4.139624 3.503023 3.742667 4.478322 19 O 4.319131 3.281116 3.430617 4.505373 5.218716 6 7 8 9 10 6 C 0.000000 7 H 2.130460 0.000000 8 H 3.442567 5.013097 0.000000 9 H 2.183939 4.305765 2.491819 0.000000 10 H 1.088561 2.494410 4.305862 2.458459 0.000000 11 C 4.221286 4.659084 2.640844 4.574736 5.307604 12 H 4.920854 4.923922 3.720637 5.561035 6.003915 13 C 3.673494 2.636102 4.656490 5.301518 4.571636 14 H 4.042407 2.435593 5.612100 5.933285 4.763134 15 H 4.601639 3.717930 4.924945 6.001627 5.561319 16 H 4.878168 5.612664 2.438118 4.763611 5.936534 17 S 5.104548 5.257320 4.151741 5.606105 6.049592 18 O 5.004259 5.617418 3.805794 5.068347 5.842348 19 O 5.140471 4.710968 5.007689 6.156147 6.045812 11 12 13 14 15 11 C 0.000000 12 H 1.080525 0.000000 13 C 2.941204 2.702780 0.000000 14 H 4.022046 3.725966 1.080896 0.000000 15 H 2.701480 2.089849 1.081914 1.800556 0.000000 16 H 1.079974 1.801826 4.021079 5.101903 3.724979 17 S 2.835369 2.924287 3.676993 4.459711 3.412986 18 O 3.467611 3.917481 4.611724 5.389790 4.576162 19 O 3.292099 3.043241 2.925973 3.473726 2.627574 16 17 18 19 16 H 0.000000 17 S 3.205834 0.000000 18 O 3.588214 1.408557 0.000000 19 O 3.990410 1.410735 2.626760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021054 0.7108326 0.6164155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8270718565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.122941285985E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=1.95D-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=1.85D-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 0.000369685 0.000024531 0.000189604 2 6 0.000285569 0.000107103 0.000084791 3 6 0.000134924 0.000119984 0.000023341 4 6 -0.000059520 0.000042100 -0.000102130 5 6 -0.000015437 -0.000028274 -0.000078773 6 6 0.000206967 -0.000043413 0.000116914 7 1 0.000043158 -0.000010188 0.000032284 8 1 -0.000017559 0.000014804 -0.000022124 9 1 -0.000017675 0.000000683 -0.000013477 10 1 0.000019892 -0.000010310 0.000017314 11 6 0.000180811 0.000223125 0.000104868 12 1 0.000026285 0.000021769 0.000013164 13 6 0.000348591 0.000167432 0.000062870 14 1 0.000039326 0.000007941 0.000014663 15 1 0.000028687 0.000019804 -0.000002537 16 1 0.000008009 0.000022626 0.000008307 17 16 -0.000635807 -0.000379091 -0.000246614 18 8 -0.000122953 -0.000051355 -0.000218214 19 8 -0.000822955 -0.000249271 0.000015746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822955 RMS 0.000190063 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 = 0.012039458 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 6.38120 # 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 2.162681 1.204772 -0.393457 2 6 0 0.972324 1.093903 0.465724 3 6 0 0.625484 -0.258333 0.977046 4 6 0 1.468543 -1.380841 0.532414 5 6 0 2.533585 -1.200409 -0.272468 6 6 0 2.894703 0.130399 -0.745589 7 1 0 2.417646 2.206744 -0.740104 8 1 0 1.185906 -2.371512 0.888973 9 1 0 3.156386 -2.032830 -0.598232 10 1 0 3.769137 0.213011 -1.388654 11 6 0 -0.415949 -0.480224 1.800804 12 1 0 -1.040911 0.304437 2.202360 13 6 0 0.235243 2.184226 0.738765 14 1 0 0.468875 3.169271 0.360123 15 1 0 -0.668207 2.168743 1.333808 16 1 0 -0.670215 -1.458720 2.180479 17 16 0 -2.191570 -0.353047 -0.422243 18 8 0 -1.838376 -1.456666 -1.222760 19 8 0 -2.183926 1.053373 -0.528473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472220 0.000000 3 C 2.526248 1.486705 0.000000 4 C 2.832748 2.524883 1.472572 0.000000 5 C 2.436618 2.871642 2.467720 1.347110 0.000000 6 C 1.346898 2.468027 2.875403 2.439482 1.457841 7 H 1.090468 2.186639 3.498151 3.923119 3.441049 8 H 3.922821 3.497693 2.188002 1.090159 2.129945 9 H 3.392853 3.959619 3.469266 2.133604 1.089463 10 H 2.134176 3.469416 3.962481 3.394642 2.184082 11 C 3.781973 2.487492 1.346252 2.443610 3.676530 12 H 4.220411 2.773496 2.143589 3.453438 4.600690 13 C 2.440548 1.344115 2.484987 3.778004 4.214347 14 H 2.701132 2.138169 3.486200 4.661817 4.874146 15 H 3.453492 2.144806 2.773376 4.219890 4.917598 16 H 4.663114 3.486288 2.137291 2.701197 4.043267 17 S 4.624622 3.590596 3.146867 3.919714 4.802869 18 O 4.876418 4.154084 3.513652 3.744609 4.481379 19 O 4.351338 3.309379 3.446730 4.515685 5.234499 6 7 8 9 10 6 C 0.000000 7 H 2.130452 0.000000 8 H 3.442577 5.013133 0.000000 9 H 2.183976 4.305793 2.491842 0.000000 10 H 1.088573 2.494417 4.305859 2.458461 0.000000 11 C 4.221066 4.658892 2.640899 4.574662 5.307368 12 H 4.920341 4.923260 3.720806 5.560884 6.003357 13 C 3.673451 2.636369 4.656294 5.301340 4.571652 14 H 4.042522 2.436117 5.611960 5.933213 4.763341 15 H 4.601420 3.718204 4.924381 6.001125 5.561178 16 H 4.878095 5.612514 2.438516 4.763792 5.936433 17 S 5.119419 5.281897 4.147389 5.608323 6.065015 18 O 5.014828 5.636245 3.800347 5.066522 5.853165 19 O 5.166382 4.748634 5.009467 6.168343 6.073309 11 12 13 14 15 11 C 0.000000 12 H 1.080517 0.000000 13 C 2.941305 2.702645 0.000000 14 H 4.022100 3.725664 1.080864 0.000000 15 H 2.701619 2.090198 1.081914 1.800576 0.000000 16 H 1.079935 1.801837 4.021125 5.101914 3.724962 17 S 2.847971 2.940211 3.697988 4.482944 3.429836 18 O 3.481188 3.933050 4.626400 5.406313 4.587911 19 O 3.301998 3.053660 2.955859 3.507704 2.647555 16 17 18 19 16 H 0.000000 17 S 3.211105 0.000000 18 O 3.598144 1.408386 0.000000 19 O 3.992537 1.410446 2.627115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003284 0.7066651 0.6127811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5077110890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.123863149875E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=4.74D-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 0.000345168 0.000021910 0.000179881 2 6 0.000260356 0.000096782 0.000069314 3 6 0.000119743 0.000108419 0.000011673 4 6 -0.000057502 0.000039467 -0.000101670 5 6 -0.000008871 -0.000021485 -0.000068545 6 6 0.000200276 -0.000040750 0.000120279 7 1 0.000039649 -0.000011257 0.000031225 8 1 -0.000016275 0.000015702 -0.000022209 9 1 -0.000015627 0.000001756 -0.000011775 10 1 0.000019046 -0.000009890 0.000018454 11 6 0.000159620 0.000202689 0.000082528 12 1 0.000024256 0.000019237 0.000011082 13 6 0.000309471 0.000149386 0.000037014 14 1 0.000034852 0.000006497 0.000011618 15 1 0.000025774 0.000017754 -0.000005541 16 1 0.000006572 0.000020873 0.000006002 17 16 -0.000584240 -0.000345008 -0.000205266 18 8 -0.000115955 -0.000036412 -0.000199609 19 8 -0.000746313 -0.000235672 0.000035545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746313 RMS 0.000173177 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 = 0.013662705 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 = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 6.64708 # 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 2.174934 1.205865 -0.386909 2 6 0 0.981273 1.097484 0.468116 3 6 0 0.629453 -0.254326 0.977402 4 6 0 1.466601 -1.379644 0.528570 5 6 0 2.533267 -1.201711 -0.274672 6 6 0 2.902410 0.129202 -0.741408 7 1 0 2.435997 2.207929 -0.728683 8 1 0 1.178154 -2.370239 0.880675 9 1 0 3.151606 -2.036171 -0.603675 10 1 0 3.779054 0.209944 -1.381713 11 6 0 -0.410436 -0.473089 1.803717 12 1 0 -1.032159 0.313544 2.206424 13 6 0 0.246164 2.189400 0.739741 14 1 0 0.484101 3.174393 0.363739 15 1 0 -0.659653 2.175414 1.331217 16 1 0 -0.667714 -1.450905 2.183008 17 16 0 -2.199397 -0.358112 -0.424741 18 8 0 -1.841442 -1.457830 -1.228233 19 8 0 -2.203715 1.048333 -0.527268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472291 0.000000 3 C 2.526265 1.486788 0.000000 4 C 2.832789 2.524947 1.472619 0.000000 5 C 2.436683 2.871710 2.467739 1.347084 0.000000 6 C 1.346883 2.468053 2.875367 2.439468 1.457888 7 H 1.090457 2.186696 3.498146 3.923148 3.441109 8 H 3.922863 3.497723 2.188040 1.090165 2.129933 9 H 3.392885 3.959656 3.469299 2.133600 1.089453 10 H 2.134173 3.469463 3.962443 3.394615 2.184100 11 C 3.781781 2.487445 1.346114 2.443585 3.676409 12 H 4.219840 2.773118 2.143344 3.453387 4.600446 13 C 2.440662 1.344041 2.484993 3.777847 4.214203 14 H 2.701387 2.138136 3.486233 4.661730 4.874109 15 H 3.453529 2.144648 2.773196 4.219435 4.917174 16 H 4.662997 3.486301 2.137271 2.701397 4.043337 17 S 4.645668 3.610072 3.158983 3.923248 4.809604 18 O 4.892276 4.168326 3.523999 3.746414 4.484747 19 O 4.383729 3.337267 3.462339 4.525603 5.250286 6 7 8 9 10 6 C 0.000000 7 H 2.130448 0.000000 8 H 3.442588 5.013165 0.000000 9 H 2.184012 4.305822 2.491869 0.000000 10 H 1.088584 2.494433 4.305859 2.458468 0.000000 11 C 4.220825 4.658657 2.640985 4.574594 5.307101 12 H 4.919810 4.922565 3.720993 5.560729 6.002768 13 C 3.673399 2.636661 4.656047 5.301114 4.571665 14 H 4.042617 2.436665 5.611762 5.933081 4.763536 15 H 4.601201 3.718506 4.923768 6.000579 5.561041 16 H 4.877984 5.612310 2.438950 4.763963 5.936278 17 S 5.134802 5.306960 4.142538 5.610805 6.081148 18 O 5.025912 5.655424 3.794462 5.065084 5.864725 19 O 5.192607 4.786664 5.010587 6.180572 6.101352 11 12 13 14 15 11 C 0.000000 12 H 1.080511 0.000000 13 C 2.941431 2.702610 0.000000 14 H 4.022171 3.725451 1.080834 0.000000 15 H 2.701839 2.090767 1.081917 1.800596 0.000000 16 H 1.079897 1.801846 4.021195 5.101940 3.725024 17 S 2.860005 2.955774 3.718414 4.505714 3.445716 18 O 3.494311 3.948363 4.640399 5.422178 4.598682 19 O 3.311203 3.063582 2.984837 3.540957 2.666160 16 17 18 19 16 H 0.000000 17 S 3.215681 0.000000 18 O 3.607527 1.408229 0.000000 19 O 3.993881 1.410184 2.627441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990147 0.7025287 0.6091341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1972508150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000534 0.000280 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) = -0.124703895081E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=1.22D-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=6.82D-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 0.000321847 0.000019663 0.000171341 2 6 0.000236931 0.000087276 0.000055265 3 6 0.000106327 0.000097478 0.000001811 4 6 -0.000054571 0.000036859 -0.000100816 5 6 -0.000002917 -0.000015206 -0.000059456 6 6 0.000193400 -0.000038531 0.000122855 7 1 0.000036239 -0.000012354 0.000030371 8 1 -0.000014874 0.000016638 -0.000022253 9 1 -0.000013724 0.000002740 -0.000010295 10 1 0.000018007 -0.000009562 0.000019524 11 6 0.000141374 0.000183522 0.000063787 12 1 0.000022426 0.000016855 0.000009237 13 6 0.000272698 0.000132233 0.000013188 14 1 0.000030636 0.000005174 0.000008873 15 1 0.000023203 0.000015757 -0.000008535 16 1 0.000005434 0.000019235 0.000004115 17 16 -0.000537349 -0.000312901 -0.000169746 18 8 -0.000110039 -0.000022985 -0.000182115 19 8 -0.000675049 -0.000221892 0.000052847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675049 RMS 0.000157815 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 = 0.015594356 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 = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 6.91296 # 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 2.187489 1.206945 -0.380082 2 6 0 0.990154 1.100997 0.470213 3 6 0 0.633310 -0.250360 0.977413 4 6 0 1.464568 -1.378431 0.524424 5 6 0 2.533165 -1.202941 -0.276748 6 6 0 2.910574 0.128054 -0.736736 7 1 0 2.454793 2.209082 -0.716744 8 1 0 1.170107 -2.368939 0.871777 9 1 0 3.147111 -2.039380 -0.608905 10 1 0 3.789715 0.206958 -1.373855 11 6 0 -0.405092 -0.466032 1.806199 12 1 0 -1.023442 0.322565 2.210248 13 6 0 0.256667 2.194409 0.739859 14 1 0 0.498876 3.179303 0.366416 15 1 0 -0.651774 2.181888 1.327342 16 1 0 -0.665449 -1.443187 2.184990 17 16 0 -2.207294 -0.363175 -0.426967 18 8 0 -1.844624 -1.458751 -1.233741 19 8 0 -2.223321 1.043237 -0.525449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472357 0.000000 3 C 2.526263 1.486861 0.000000 4 C 2.832828 2.524989 1.472662 0.000000 5 C 2.436744 2.871752 2.467748 1.347061 0.000000 6 C 1.346871 2.468067 2.875315 2.439457 1.457934 7 H 1.090445 2.186752 3.498117 3.923174 3.441168 8 H 3.922903 3.497726 2.188078 1.090169 2.129927 9 H 3.392914 3.959662 3.469322 2.133598 1.089444 10 H 2.134172 3.469500 3.962385 3.394588 2.184119 11 C 3.781555 2.487399 1.345987 2.443573 3.676284 12 H 4.219243 2.772769 2.143117 3.453344 4.600192 13 C 2.440784 1.343973 2.484993 3.777648 4.214015 14 H 2.701641 2.138103 3.486256 4.661595 4.874018 15 H 3.453581 2.144510 2.773035 4.218939 4.916707 16 H 4.662837 3.486309 2.137253 2.701601 4.043390 17 S 4.667075 3.629381 3.170810 3.926635 4.816609 18 O 4.908421 4.182312 3.534058 3.748112 4.488464 19 O 4.416239 3.364685 3.477402 4.535111 5.266054 6 7 8 9 10 6 C 0.000000 7 H 2.130450 0.000000 8 H 3.442602 5.013192 0.000000 9 H 2.184047 4.305853 2.491901 0.000000 10 H 1.088594 2.494457 4.305863 2.458480 0.000000 11 C 4.220557 4.658371 2.641108 4.574528 5.306795 12 H 4.919250 4.921823 3.721203 5.560568 6.002136 13 C 3.673333 2.636980 4.655741 5.300830 4.571671 14 H 4.042691 2.437247 5.611500 5.932879 4.763717 15 H 4.600975 3.718842 4.923090 5.999974 5.560903 16 H 4.877829 5.612044 2.439428 4.764127 5.936063 17 S 5.150712 5.332498 4.137229 5.613592 6.098014 18 O 5.037546 5.674969 3.788172 5.064086 5.877074 19 O 5.219107 4.824991 5.011041 6.192821 6.129907 11 12 13 14 15 11 C 0.000000 12 H 1.080508 0.000000 13 C 2.941591 2.702688 0.000000 14 H 4.022264 3.725335 1.080806 0.000000 15 H 2.702154 2.091588 1.081923 1.800615 0.000000 16 H 1.079860 1.801854 4.021294 5.101988 3.725173 17 S 2.871505 2.970967 3.738157 4.527910 3.460431 18 O 3.506990 3.963394 4.653611 5.437283 4.608285 19 O 3.319704 3.072965 3.012730 3.573312 2.683117 16 17 18 19 16 H 0.000000 17 S 3.219632 0.000000 18 O 3.616410 1.408085 0.000000 19 O 3.994465 1.409947 2.627743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981810 0.6984246 0.6054808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8961648715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.125471010618E-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=1.28D-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=1.66D-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 0.000299637 0.000017808 0.000163917 2 6 0.000215175 0.000078682 0.000042432 3 6 0.000094471 0.000087140 -0.000006529 4 6 -0.000050890 0.000034258 -0.000099778 5 6 0.000002507 -0.000009367 -0.000051306 6 6 0.000186571 -0.000036745 0.000124918 7 1 0.000032913 -0.000013486 0.000029713 8 1 -0.000013382 0.000017613 -0.000022289 9 1 -0.000011948 0.000003629 -0.000009012 10 1 0.000016785 -0.000009325 0.000020585 11 6 0.000125736 0.000165582 0.000048123 12 1 0.000020779 0.000014621 0.000007607 13 6 0.000238203 0.000115818 -0.000008906 14 1 0.000026672 0.000003973 0.000006382 15 1 0.000021047 0.000013806 -0.000011540 16 1 0.000004551 0.000017696 0.000002589 17 16 -0.000494724 -0.000282850 -0.000139117 18 8 -0.000105112 -0.000010818 -0.000165762 19 8 -0.000608990 -0.000208033 0.000067973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608990 RMS 0.000143885 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 = 0.017898265 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 = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 7.17883 # 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 2.200337 1.208014 -0.372950 2 6 0 0.998934 1.104421 0.471988 3 6 0 0.637055 -0.246459 0.977073 4 6 0 1.462466 -1.377210 0.519967 5 6 0 2.533304 -1.204091 -0.278690 6 6 0 2.919208 0.126964 -0.731542 7 1 0 2.474019 2.210208 -0.704235 8 1 0 1.161801 -2.367619 0.862260 9 1 0 3.142941 -2.042442 -0.613923 10 1 0 3.801148 0.204072 -1.365019 11 6 0 -0.399896 -0.459087 1.808268 12 1 0 -1.014757 0.331454 2.213833 13 6 0 0.266662 2.199212 0.739021 14 1 0 0.513093 3.183965 0.368055 15 1 0 -0.644706 2.188091 1.322003 16 1 0 -0.663369 -1.435599 2.186462 17 16 0 -2.215262 -0.368210 -0.428917 18 8 0 -1.847943 -1.459411 -1.239275 19 8 0 -2.242678 1.038112 -0.522979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472420 0.000000 3 C 2.526243 1.486924 0.000000 4 C 2.832867 2.525007 1.472701 0.000000 5 C 2.436802 2.871766 2.467744 1.347040 0.000000 6 C 1.346861 2.468068 2.875244 2.439449 1.457979 7 H 1.090433 2.186810 3.498062 3.923197 3.441227 8 H 3.922939 3.497700 2.188119 1.090172 2.129926 9 H 3.392939 3.959636 3.469335 2.133597 1.089436 10 H 2.134173 3.469528 3.962304 3.394563 2.184139 11 C 3.781289 2.487354 1.345869 2.443576 3.676151 12 H 4.218605 2.772445 2.142905 3.453310 4.599924 13 C 2.440913 1.343911 2.484988 3.777397 4.213772 14 H 2.701900 2.138071 3.486270 4.661406 4.873866 15 H 3.453648 2.144393 2.772890 4.218389 4.916184 16 H 4.662627 3.486312 2.137236 2.701812 4.043425 17 S 4.688831 3.648470 3.182349 3.929905 4.823914 18 O 4.924861 4.195995 3.543821 3.749734 4.492576 19 O 4.448793 3.391519 3.491867 4.544184 5.281776 6 7 8 9 10 6 C 0.000000 7 H 2.130457 0.000000 8 H 3.442619 5.013215 0.000000 9 H 2.184081 4.305885 2.491941 0.000000 10 H 1.088603 2.494491 4.305870 2.458497 0.000000 11 C 4.220254 4.658025 2.641273 4.574463 5.306439 12 H 4.918651 4.921015 3.721444 5.560399 6.001445 13 C 3.673251 2.637335 4.655364 5.300478 4.571669 14 H 4.042742 2.437876 5.611163 5.932597 4.763886 15 H 4.600737 3.719217 4.922330 5.999291 5.560758 16 H 4.877623 5.611705 2.439963 4.764284 5.935776 17 S 5.167162 5.358488 4.131505 5.616727 6.115634 18 O 5.049764 5.694886 3.781515 5.063588 5.890265 19 O 5.245832 4.863526 5.010825 6.205077 6.158935 11 12 13 14 15 11 C 0.000000 12 H 1.080505 0.000000 13 C 2.941793 2.702892 0.000000 14 H 4.022387 3.725325 1.080779 0.000000 15 H 2.702580 2.092702 1.081935 1.800634 0.000000 16 H 1.079826 1.801859 4.021429 5.102062 3.725421 17 S 2.882500 2.985778 3.757084 4.549400 3.473764 18 O 3.519234 3.978110 4.665912 5.451509 4.616513 19 O 3.327486 3.081768 3.039339 3.604567 2.698133 16 17 18 19 16 H 0.000000 17 S 3.223026 0.000000 18 O 3.624839 1.407951 0.000000 19 O 3.994313 1.409731 2.628026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978483 0.6943554 0.6018287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6050724165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.126171664360E-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=6.02D-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=6.71D-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 0.000278479 0.000016362 0.000157597 2 6 0.000194957 0.000071134 0.000030637 3 6 0.000083981 0.000077401 -0.000013602 4 6 -0.000046590 0.000031645 -0.000098732 5 6 0.000007473 -0.000003921 -0.000043922 6 6 0.000179950 -0.000035380 0.000126650 7 1 0.000029654 -0.000014651 0.000029242 8 1 -0.000011810 0.000018630 -0.000022342 9 1 -0.000010276 0.000004425 -0.000007891 10 1 0.000015381 -0.000009180 0.000021686 11 6 0.000112398 0.000148836 0.000035075 12 1 0.000019308 0.000012541 0.000006176 13 6 0.000205999 0.000099968 -0.000029504 14 1 0.000022950 0.000002886 0.000004102 15 1 0.000019381 0.000011887 -0.000014585 16 1 0.000003882 0.000016236 0.000001371 17 16 -0.000456028 -0.000254925 -0.000112580 18 8 -0.000101088 0.000000255 -0.000150592 19 8 -0.000548003 -0.000194150 0.000081214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548003 RMS 0.000131320 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 = 0.020650991 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 = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 7.44470 # 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 2.213464 1.209069 -0.365486 2 6 0 1.007570 1.107733 0.473410 3 6 0 0.640687 -0.242649 0.976373 4 6 0 1.460322 -1.375993 0.515193 5 6 0 2.533715 -1.205157 -0.280490 6 6 0 2.928326 0.125943 -0.725791 7 1 0 2.493646 2.211309 -0.691106 8 1 0 1.153278 -2.366292 0.852103 9 1 0 3.139148 -2.045336 -0.618721 10 1 0 3.813376 0.201311 -1.355139 11 6 0 -0.394826 -0.452295 1.809937 12 1 0 -1.006102 0.340158 2.217182 13 6 0 0.276049 2.203760 0.737121 14 1 0 0.526629 3.188336 0.368545 15 1 0 -0.638588 2.193944 1.315015 16 1 0 -0.661421 -1.428181 2.187460 17 16 0 -2.223299 -0.373189 -0.430585 18 8 0 -1.851423 -1.459787 -1.244824 19 8 0 -2.261708 1.032994 -0.519818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472479 0.000000 3 C 2.526202 1.486979 0.000000 4 C 2.832907 2.525000 1.472738 0.000000 5 C 2.436857 2.871749 2.467727 1.347022 0.000000 6 C 1.346852 2.468055 2.875154 2.439443 1.458025 7 H 1.090420 2.186869 3.497978 3.923219 3.441286 8 H 3.922974 3.497641 2.188162 1.090173 2.129932 9 H 3.392959 3.959573 3.469338 2.133597 1.089426 10 H 2.134176 3.469544 3.962196 3.394538 2.184160 11 C 3.780975 2.487309 1.345760 2.443594 3.676008 12 H 4.217912 2.772145 2.142706 3.453287 4.599638 13 C 2.441051 1.343853 2.484979 3.777087 4.213467 14 H 2.702168 2.138038 3.486276 4.661157 4.873645 15 H 3.453732 2.144292 2.772762 4.217770 4.915590 16 H 4.662358 3.486311 2.137219 2.702036 4.043441 17 S 4.710907 3.667268 3.193586 3.933088 4.831551 18 O 4.941592 4.209314 3.553274 3.751311 4.497134 19 O 4.481293 3.417641 3.505675 4.552799 5.297422 6 7 8 9 10 6 C 0.000000 7 H 2.130470 0.000000 8 H 3.442641 5.013234 0.000000 9 H 2.184115 4.305919 2.491991 0.000000 10 H 1.088611 2.494538 4.305883 2.458519 0.000000 11 C 4.219906 4.657604 2.641487 4.574399 5.306022 12 H 4.917997 4.920120 3.721724 5.560218 6.000677 13 C 3.673147 2.637731 4.654904 5.300043 4.571656 14 H 4.042768 2.438565 5.610740 5.932223 4.764043 15 H 4.600477 3.719639 4.921465 5.998509 5.560602 16 H 4.877357 5.611281 2.440566 4.764437 5.935408 17 S 5.184161 5.384893 4.125412 5.620259 6.134028 18 O 5.062601 5.715170 3.774530 5.063662 5.904351 19 O 5.272724 4.902159 5.009935 6.217326 6.188385 11 12 13 14 15 11 C 0.000000 12 H 1.080504 0.000000 13 C 2.942046 2.703240 0.000000 14 H 4.022547 3.725432 1.080753 0.000000 15 H 2.703136 2.094156 1.081952 1.800654 0.000000 16 H 1.079792 1.801863 4.021608 5.102171 3.725784 17 S 2.893010 3.000184 3.775043 4.570030 3.485484 18 O 3.531045 3.992475 4.677160 5.464717 4.623147 19 O 3.334530 3.089942 3.064442 3.634490 2.710893 16 17 18 19 16 H 0.000000 17 S 3.225931 0.000000 18 O 3.632860 1.407825 0.000000 19 O 3.993452 1.409535 2.628293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980403 0.6903258 0.5981872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3247653232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.126812815130E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=6.65D-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 0.000258293 0.000015341 0.000152365 2 6 0.000176176 0.000064801 0.000019747 3 6 0.000074693 0.000068277 -0.000019619 4 6 -0.000041736 0.000029021 -0.000097815 5 6 0.000012019 0.000001154 -0.000037150 6 6 0.000173682 -0.000034408 0.000128219 7 1 0.000026446 -0.000015837 0.000028948 8 1 -0.000010177 0.000019680 -0.000022429 9 1 -0.000008692 0.000005117 -0.000006918 10 1 0.000013785 -0.000009125 0.000022868 11 6 0.000101080 0.000133254 0.000024223 12 1 0.000017998 0.000010621 0.000004919 13 6 0.000176120 0.000084487 -0.000048808 14 1 0.000019472 0.000001913 0.000002004 15 1 0.000018287 0.000009978 -0.000017708 16 1 0.000003386 0.000014842 0.000000414 17 16 -0.000420998 -0.000229139 -0.000089512 18 8 -0.000097885 0.000010387 -0.000136604 19 8 -0.000491949 -0.000180363 0.000092856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491949 RMS 0.000120074 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 = 0.023947330 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 7.71055 # 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 2.226839 1.210109 -0.357673 2 6 0 1.016011 1.110905 0.474443 3 6 0 0.644203 -0.238963 0.975304 4 6 0 1.458165 -1.374791 0.510096 5 6 0 2.534431 -1.206129 -0.282134 6 6 0 2.937933 0.125004 -0.719447 7 1 0 2.513626 2.212389 -0.677316 8 1 0 1.144587 -2.364971 0.841290 9 1 0 3.135790 -2.048039 -0.623287 10 1 0 3.826417 0.198702 -1.344149 11 6 0 -0.389865 -0.445704 1.811218 12 1 0 -0.997482 0.348617 2.220295 13 6 0 0.284720 2.207999 0.734048 14 1 0 0.539348 3.192366 0.367769 15 1 0 -0.633562 2.199357 1.306196 16 1 0 -0.659555 -1.420982 2.188019 17 16 0 -2.231397 -0.378081 -0.431962 18 8 0 -1.855083 -1.459854 -1.250372 19 8 0 -2.280322 1.027922 -0.515931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472536 0.000000 3 C 2.526138 1.487026 0.000000 4 C 2.832947 2.524966 1.472772 0.000000 5 C 2.436909 2.871699 2.467696 1.347006 0.000000 6 C 1.346844 2.468027 2.875039 2.439441 1.458071 7 H 1.090405 2.186931 3.497860 3.923239 3.441347 8 H 3.923007 3.497545 2.188208 1.090173 2.129945 9 H 3.392974 3.959470 3.469330 2.133599 1.089417 10 H 2.134182 3.469550 3.962058 3.394514 2.184183 11 C 3.780601 2.487265 1.345656 2.443632 3.675851 12 H 4.217147 2.771865 2.142518 3.453276 4.599326 13 C 2.441201 1.343799 2.484966 3.776706 4.213086 14 H 2.702450 2.138006 3.486275 4.660837 4.873345 15 H 3.453833 2.144209 2.772648 4.217064 4.914907 16 H 4.662023 3.486304 2.137202 2.702276 4.043435 17 S 4.733258 3.685690 3.204501 3.936212 4.839549 18 O 4.958599 4.222200 3.562393 3.752878 4.502188 19 O 4.513617 3.442897 3.518753 4.560926 5.312955 6 7 8 9 10 6 C 0.000000 7 H 2.130490 0.000000 8 H 3.442668 5.013249 0.000000 9 H 2.184149 4.305956 2.492052 0.000000 10 H 1.088618 2.494599 4.305901 2.458547 0.000000 11 C 4.219504 4.657094 2.641759 4.574334 5.305529 12 H 4.917273 4.919113 3.722052 5.560023 5.999812 13 C 3.673017 2.638179 4.654345 5.299511 4.571630 14 H 4.042767 2.439330 5.610217 5.931741 4.764191 15 H 4.600190 3.720119 4.920472 5.997607 5.560429 16 H 4.877023 5.610759 2.441254 4.764586 5.934942 17 S 5.201703 5.411652 4.119001 5.624238 6.153201 18 O 5.076087 5.735799 3.767268 5.064386 5.919379 19 O 5.299704 4.940744 5.008370 6.229553 6.218184 11 12 13 14 15 11 C 0.000000 12 H 1.080503 0.000000 13 C 2.942363 2.703751 0.000000 14 H 4.022752 3.725668 1.080728 0.000000 15 H 2.703846 2.096009 1.081975 1.800675 0.000000 16 H 1.079759 1.801865 4.021840 5.102319 3.726278 17 S 2.903045 3.014150 3.791864 4.589628 3.495347 18 O 3.542415 4.006442 4.687198 5.476754 4.627956 19 O 3.340812 3.097429 3.087793 3.662824 2.721070 16 17 18 19 16 H 0.000000 17 S 3.228410 0.000000 18 O 3.640513 1.407708 0.000000 19 O 3.991912 1.409358 2.628548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4987825 0.6863431 0.5945683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0562313870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.127401283642E-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=1.87D-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 0.000239015 0.000014751 0.000148207 2 6 0.000158682 0.000059862 0.000009675 3 6 0.000066503 0.000059772 -0.000024770 4 6 -0.000036418 0.000026403 -0.000097125 5 6 0.000016190 0.000005878 -0.000030848 6 6 0.000167851 -0.000033784 0.000129723 7 1 0.000023295 -0.000017019 0.000028820 8 1 -0.000008493 0.000020745 -0.000022562 9 1 -0.000007184 0.000005697 -0.000006068 10 1 0.000011992 -0.000009148 0.000024159 11 6 0.000091502 0.000118813 0.000015200 12 1 0.000016824 0.000008867 0.000003811 13 6 0.000148654 0.000069157 -0.000066991 14 1 0.000016245 0.000001039 0.000000055 15 1 0.000017838 0.000008055 -0.000020939 16 1 0.000003035 0.000013498 -0.000000324 17 16 -0.000389433 -0.000205527 -0.000069358 18 8 -0.000095423 0.000019662 -0.000123829 19 8 -0.000440674 -0.000166722 0.000103163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440674 RMS 0.000110115 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 = 0.027882374 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 7.97638 # 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 2.240419 1.211134 -0.349496 2 6 0 1.024200 1.113906 0.475052 3 6 0 0.647595 -0.235437 0.973858 4 6 0 1.456027 -1.373620 0.504677 5 6 0 2.535488 -1.206999 -0.283606 6 6 0 2.948027 0.124162 -0.712479 7 1 0 2.533887 2.213453 -0.662838 8 1 0 1.135791 -2.363673 0.829816 9 1 0 3.132932 -2.050525 -0.627601 10 1 0 3.840276 0.196278 -1.331990 11 6 0 -0.384999 -0.439367 1.812123 12 1 0 -0.988907 0.356763 2.223167 13 6 0 0.292561 2.211869 0.729692 14 1 0 0.551104 3.196003 0.365607 15 1 0 -0.629765 2.204237 1.295371 16 1 0 -0.657717 -1.414058 2.188174 17 16 0 -2.239539 -0.382849 -0.433036 18 8 0 -1.858942 -1.459587 -1.255904 19 8 0 -2.298412 1.022943 -0.511283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472590 0.000000 3 C 2.526049 1.487066 0.000000 4 C 2.832990 2.524904 1.472804 0.000000 5 C 2.436959 2.871612 2.467648 1.346992 0.000000 6 C 1.346838 2.467982 2.874896 2.439443 1.458118 7 H 1.090390 2.186996 3.497704 3.923259 3.441410 8 H 3.923038 3.497409 2.188258 1.090171 2.129966 9 H 3.392984 3.959321 3.469310 2.133603 1.089408 10 H 2.134190 3.469543 3.961883 3.394490 2.184208 11 C 3.780155 2.487219 1.345558 2.443690 3.675675 12 H 4.216289 2.771601 2.142339 3.453279 4.598981 13 C 2.441366 1.343748 2.484949 3.776243 4.212618 14 H 2.702752 2.137972 3.486268 4.660438 4.872954 15 H 3.453954 2.144142 2.772549 4.216253 4.914115 16 H 4.661609 3.486293 2.137183 2.702538 4.043406 17 S 4.755816 3.703632 3.215062 3.939307 4.847930 18 O 4.975850 4.234570 3.571149 3.754472 4.507791 19 O 4.545611 3.467114 3.531023 4.568534 5.328326 6 7 8 9 10 6 C 0.000000 7 H 2.130519 0.000000 8 H 3.442702 5.013259 0.000000 9 H 2.184184 4.305996 2.492127 0.000000 10 H 1.088624 2.494676 4.305925 2.458581 0.000000 11 C 4.219034 4.656477 2.642098 4.574267 5.304945 12 H 4.916460 4.917967 3.722438 5.559809 5.998825 13 C 3.672857 2.638690 4.653670 5.298863 4.571588 14 H 4.042737 2.440191 5.609577 5.931135 4.764330 15 H 4.599866 3.720667 4.919323 5.996558 5.560233 16 H 4.876607 5.610120 2.442044 4.764735 5.934364 17 S 5.219769 5.438675 4.112336 5.628716 6.173139 18 O 5.090238 5.756725 3.759790 5.065844 5.935382 19 O 5.326669 4.979095 5.006143 6.241733 6.248233 11 12 13 14 15 11 C 0.000000 12 H 1.080503 0.000000 13 C 2.942753 2.704449 0.000000 14 H 4.023011 3.726050 1.080705 0.000000 15 H 2.704734 2.098321 1.082006 1.800698 0.000000 16 H 1.079728 1.801866 4.022132 5.102516 3.726921 17 S 2.912602 3.027626 3.807365 4.608004 3.503110 18 O 3.553329 4.019953 4.695865 5.487452 4.630711 19 O 3.346299 3.104161 3.109133 3.689291 2.728340 16 17 18 19 16 H 0.000000 17 S 3.230525 0.000000 18 O 3.647833 1.407597 0.000000 19 O 3.989727 1.409198 2.628792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5000994 0.6824178 0.5909871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8006485335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.127943781013E-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 0.000220581 0.000014590 0.000145084 2 6 0.000142355 0.000056501 0.000000358 3 6 0.000059272 0.000051926 -0.000029208 4 6 -0.000030666 0.000023799 -0.000096735 5 6 0.000019991 0.000010237 -0.000024910 6 6 0.000162540 -0.000033433 0.000131260 7 1 0.000020196 -0.000018159 0.000028832 8 1 -0.000006777 0.000021791 -0.000022733 9 1 -0.000005744 0.000006147 -0.000005319 10 1 0.000009994 -0.000009232 0.000025580 11 6 0.000083418 0.000105486 0.000007657 12 1 0.000015768 0.000007287 0.000002837 13 6 0.000123698 0.000053761 -0.000084199 14 1 0.000013272 0.000000253 -0.000001769 15 1 0.000018091 0.000006087 -0.000024296 16 1 0.000002794 0.000012195 -0.000000884 17 16 -0.000361161 -0.000184066 -0.000051696 18 8 -0.000093636 0.000028176 -0.000112252 19 8 -0.000393987 -0.000153345 0.000112394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393987 RMS 0.000101419 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 = 0.032549471 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.24221 # 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 2.254143 1.212141 -0.340957 2 6 0 1.032073 1.116705 0.475202 3 6 0 0.650855 -0.232110 0.972028 4 6 0 1.453947 -1.372496 0.498945 5 6 0 2.536917 -1.207757 -0.284888 6 6 0 2.958589 0.123433 -0.704866 7 1 0 2.554325 2.214503 -0.647669 8 1 0 1.126964 -2.362417 0.817691 9 1 0 3.130644 -2.052767 -0.631634 10 1 0 3.854933 0.194071 -1.318618 11 6 0 -0.380223 -0.433345 1.812658 12 1 0 -0.980402 0.364523 2.225788 13 6 0 0.299465 2.215309 0.723961 14 1 0 0.561751 3.199193 0.361951 15 1 0 -0.627315 2.208486 1.282398 16 1 0 -0.655863 -1.407471 2.187956 17 16 0 -2.247702 -0.387454 -0.433796 18 8 0 -1.863014 -1.458962 -1.261397 19 8 0 -2.315859 1.018107 -0.505852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472643 0.000000 3 C 2.525930 1.487100 0.000000 4 C 2.833036 2.524810 1.472836 0.000000 5 C 2.437008 2.871483 2.467581 1.346981 0.000000 6 C 1.346833 2.467918 2.874722 2.439449 1.458168 7 H 1.090372 2.187064 3.497504 3.923278 3.441478 8 H 3.923068 3.497227 2.188312 1.090166 2.129997 9 H 3.392989 3.959121 3.469277 2.133610 1.089397 10 H 2.134201 3.469522 3.961667 3.394466 2.184235 11 C 3.779625 2.487172 1.345465 2.443772 3.675475 12 H 4.215320 2.771351 2.142168 3.453299 4.598597 13 C 2.441549 1.343698 2.484928 3.775685 4.212048 14 H 2.703080 2.137938 3.486254 4.659948 4.872462 15 H 3.454097 2.144089 2.772463 4.215315 4.913193 16 H 4.661105 3.486276 2.137162 2.702828 4.043351 17 S 4.778486 3.720980 3.225229 3.942400 4.856712 18 O 4.993294 4.246335 3.579509 3.756130 4.513986 19 O 4.577091 3.490105 3.542395 4.575591 5.343475 6 7 8 9 10 6 C 0.000000 7 H 2.130557 0.000000 8 H 3.442743 5.013266 0.000000 9 H 2.184218 4.306041 2.492220 0.000000 10 H 1.088629 2.494774 4.305956 2.458622 0.000000 11 C 4.218483 4.655736 2.642516 4.574197 5.304251 12 H 4.915538 4.916653 3.722893 5.559573 5.997694 13 C 3.672660 2.639273 4.652861 5.298083 4.571529 14 H 4.042676 2.441167 5.608802 5.930388 4.764463 15 H 4.599497 3.721294 4.917987 5.995336 5.560009 16 H 4.876100 5.609346 2.442953 4.764885 5.933656 17 S 5.238316 5.465838 4.105493 5.633739 6.193806 18 O 5.105052 5.777879 3.752174 5.068119 5.952370 19 O 5.353490 5.016988 5.003272 6.253837 6.278399 11 12 13 14 15 11 C 0.000000 12 H 1.080502 0.000000 13 C 2.943230 2.705356 0.000000 14 H 4.023332 3.726591 1.080682 0.000000 15 H 2.705827 2.101155 1.082044 1.800723 0.000000 16 H 1.079697 1.801865 4.022495 5.102766 3.727732 17 S 2.921668 3.040544 3.821365 4.624962 3.508544 18 O 3.563758 4.032934 4.703001 5.496648 4.631200 19 O 3.350954 3.110060 3.128203 3.713604 2.732402 16 17 18 19 16 H 0.000000 17 S 3.232332 0.000000 18 O 3.654846 1.407493 0.000000 19 O 3.986930 1.409055 2.629027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020118 0.6785633 0.5874611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5593458607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000503 0.000220 -0.000029 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) = -0.128446892584E-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=1.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=7.75D-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 0.000202946 0.000014827 0.000142942 2 6 0.000127036 0.000054830 -0.000008273 3 6 0.000052906 0.000044777 -0.000033086 4 6 -0.000024530 0.000021234 -0.000096678 5 6 0.000023447 0.000014188 -0.000019204 6 6 0.000157788 -0.000033219 0.000132871 7 1 0.000017173 -0.000019199 0.000028951 8 1 -0.000005051 0.000022757 -0.000022927 9 1 -0.000004370 0.000006458 -0.000004656 10 1 0.000007801 -0.000009354 0.000027125 11 6 0.000076572 0.000093232 0.000001284 12 1 0.000014805 0.000005893 0.000001974 13 6 0.000101352 0.000038119 -0.000100535 14 1 0.000010572 -0.000000465 -0.000003487 15 1 0.000019069 0.000004054 -0.000027770 16 1 0.000002641 0.000010928 -0.000001299 17 16 -0.000336040 -0.000164705 -0.000036145 18 8 -0.000092456 0.000035991 -0.000101872 19 8 -0.000351662 -0.000140345 0.000120785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351662 RMS 0.000093962 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 = 0.037992579 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 8.50801 # 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 2.267930 1.213130 -0.332069 2 6 0 1.039563 1.119271 0.474861 3 6 0 0.653970 -0.229020 0.969815 4 6 0 1.451965 -1.371434 0.492921 5 6 0 2.538750 -1.208393 -0.285956 6 6 0 2.969584 0.122832 -0.696601 7 1 0 2.574811 2.215543 -0.631831 8 1 0 1.118196 -2.361221 0.804952 9 1 0 3.128995 -2.054736 -0.635351 10 1 0 3.870341 0.192116 -1.304019 11 6 0 -0.375538 -0.427698 1.812829 12 1 0 -0.972002 0.371821 2.228138 13 6 0 0.305335 2.218259 0.716785 14 1 0 0.571157 3.201882 0.356718 15 1 0 -0.626302 2.212007 1.267183 16 1 0 -0.653955 -1.401283 2.187393 17 16 0 -2.255856 -0.391855 -0.434235 18 8 0 -1.867306 -1.457959 -1.266826 19 8 0 -2.332534 1.013465 -0.499628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472695 0.000000 3 C 2.525780 1.487129 0.000000 4 C 2.833086 2.524681 1.472866 0.000000 5 C 2.437056 2.871311 2.467494 1.346971 0.000000 6 C 1.346830 2.467832 2.874510 2.439459 1.458221 7 H 1.090351 2.187136 3.497255 3.923297 3.441551 8 H 3.923097 3.496994 2.188370 1.090157 2.130039 9 H 3.392987 3.958866 3.469228 2.133619 1.089386 10 H 2.134215 3.469486 3.961403 3.394440 2.184265 11 C 3.778997 2.487123 1.345374 2.443882 3.675248 12 H 4.214216 2.771111 2.142002 3.453337 4.598166 13 C 2.441753 1.343649 2.484904 3.775020 4.211363 14 H 2.703442 2.137903 3.486236 4.659356 4.871856 15 H 3.454264 2.144051 2.772389 4.214230 4.912121 16 H 4.660499 3.486253 2.137139 2.703151 4.043268 17 S 4.801151 3.737613 3.234959 3.945520 4.865898 18 O 5.010855 4.257404 3.587435 3.757893 4.520810 19 O 4.607843 3.511676 3.552780 4.582067 5.358332 6 7 8 9 10 6 C 0.000000 7 H 2.130606 0.000000 8 H 3.442792 5.013267 0.000000 9 H 2.184254 4.306091 2.492332 0.000000 10 H 1.088632 2.494893 4.305995 2.458669 0.000000 11 C 4.217838 4.654851 2.643022 4.574121 5.303432 12 H 4.914488 4.915141 3.723427 5.559310 5.996392 13 C 3.672424 2.639942 4.651898 5.297152 4.571451 14 H 4.042583 2.442277 5.607877 5.929483 4.764593 15 H 4.599076 3.722014 4.916437 5.993913 5.559751 16 H 4.875487 5.608421 2.444001 4.765039 5.932801 17 S 5.257277 5.492988 4.098562 5.639348 6.215129 18 O 5.120505 5.799159 3.744512 5.071285 5.970321 19 O 5.380008 5.054157 4.999797 6.265827 6.308512 11 12 13 14 15 11 C 0.000000 12 H 1.080502 0.000000 13 C 2.943805 2.706494 0.000000 14 H 4.023723 3.727305 1.080659 0.000000 15 H 2.707149 2.104573 1.082093 1.800752 0.000000 16 H 1.079668 1.801864 4.022935 5.103078 3.728729 17 S 2.930218 3.052820 3.833698 4.640319 3.511462 18 O 3.573666 4.045299 4.708467 5.504191 4.629249 19 O 3.354735 3.115038 3.144765 3.735495 2.733012 16 17 18 19 16 H 0.000000 17 S 3.233877 0.000000 18 O 3.661566 1.407394 0.000000 19 O 3.983556 1.408929 2.629253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045325 0.6747960 0.5840105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3337088209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 0.000059 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) = -0.128917014337E-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=1.83D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.77D-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 0.000186133 0.000015407 0.000141654 2 6 0.000112588 0.000054881 -0.000016231 3 6 0.000047306 0.000038355 -0.000036526 4 6 -0.000018051 0.000018721 -0.000096923 5 6 0.000026578 0.000017687 -0.000013660 6 6 0.000153581 -0.000032991 0.000134565 7 1 0.000014259 -0.000020073 0.000029131 8 1 -0.000003346 0.000023571 -0.000023115 9 1 -0.000003061 0.000006616 -0.000004050 10 1 0.000005448 -0.000009477 0.000028765 11 6 0.000070727 0.000082007 -0.000004209 12 1 0.000013903 0.000004695 0.000001210 13 6 0.000081693 0.000022129 -0.000116065 14 1 0.000008152 -0.000001140 -0.000005114 15 1 0.000020726 0.000001946 -0.000031315 16 1 0.000002548 0.000009695 -0.000001611 17 16 -0.000313924 -0.000147326 -0.000022391 18 8 -0.000091823 0.000043151 -0.000092671 19 8 -0.000313436 -0.000127853 0.000128555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313924 RMS 0.000087713 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 = 0.044354974 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 8.77381 # 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 2.281683 1.214100 -0.322864 2 6 0 1.046609 1.121576 0.474011 3 6 0 0.656930 -0.226205 0.967224 4 6 0 1.450125 -1.370451 0.486639 5 6 0 2.541007 -1.208900 -0.286788 6 6 0 2.980955 0.122375 -0.687695 7 1 0 2.595187 2.216579 -0.615380 8 1 0 1.109586 -2.360104 0.791661 9 1 0 3.128048 -2.056407 -0.638714 10 1 0 3.886420 0.190445 -1.288214 11 6 0 -0.370956 -0.422483 1.812634 12 1 0 -0.963758 0.378589 2.230188 13 6 0 0.310102 2.220667 0.708135 14 1 0 0.579216 3.204028 0.349864 15 1 0 -0.626768 2.214719 1.249696 16 1 0 -0.651967 -1.395556 2.186508 17 16 0 -2.263965 -0.396015 -0.434347 18 8 0 -1.871819 -1.456569 -1.272167 19 8 0 -2.348312 1.009069 -0.492617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472745 0.000000 3 C 2.525595 1.487152 0.000000 4 C 2.833141 2.524517 1.472895 0.000000 5 C 2.437104 2.871090 2.467384 1.346964 0.000000 6 C 1.346828 2.467723 2.874258 2.439473 1.458277 7 H 1.090328 2.187212 3.496952 3.923315 3.441630 8 H 3.923125 3.496707 2.188434 1.090146 2.130092 9 H 3.392979 3.958550 3.469164 2.133631 1.089375 10 H 2.134233 3.469434 3.961087 3.394412 2.184298 11 C 3.778260 2.487071 1.345285 2.444022 3.674990 12 H 4.212961 2.770877 2.141841 3.453395 4.597680 13 C 2.441980 1.343599 2.484875 3.774235 4.210551 14 H 2.703844 2.137867 3.486211 4.658653 4.871127 15 H 3.454457 2.144025 2.772325 4.212979 4.910881 16 H 4.659781 3.486225 2.137112 2.703512 4.043157 17 S 4.823673 3.753412 3.244205 3.948697 4.875481 18 O 5.028442 4.267692 3.594891 3.759805 4.528283 19 O 4.637640 3.531645 3.562094 4.587939 5.372819 6 7 8 9 10 6 C 0.000000 7 H 2.130667 0.000000 8 H 3.442850 5.013263 0.000000 9 H 2.184290 4.306146 2.492468 0.000000 10 H 1.088634 2.495037 4.306041 2.458723 0.000000 11 C 4.217087 4.653805 2.643627 4.574040 5.302470 12 H 4.913293 4.913405 3.724050 5.559018 5.994896 13 C 3.672142 2.640704 4.650765 5.296054 4.571352 14 H 4.042457 2.443539 5.606785 5.928406 4.764722 15 H 4.598593 3.722836 4.914644 5.992266 5.559455 16 H 4.874760 5.607326 2.445203 4.765199 5.931784 17 S 5.276561 5.519944 4.091648 5.645571 6.237008 18 O 5.136544 5.820441 3.736916 5.075406 5.989176 19 O 5.406049 5.090317 4.995773 6.277659 6.338375 11 12 13 14 15 11 C 0.000000 12 H 1.080501 0.000000 13 C 2.944487 2.707881 0.000000 14 H 4.024190 3.728202 1.080638 0.000000 15 H 2.708722 2.108625 1.082151 1.800786 0.000000 16 H 1.079639 1.801864 4.023461 5.103455 3.729925 17 S 2.938215 3.064359 3.844232 4.653921 3.511744 18 O 3.583005 4.056953 4.712159 5.509966 4.624749 19 O 3.357597 3.119000 3.158629 3.754735 2.730011 16 17 18 19 16 H 0.000000 17 S 3.235197 0.000000 18 O 3.667996 1.407301 0.000000 19 O 3.979638 1.408819 2.629470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076634 0.6711333 0.5806559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1250362291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000476 0.000180 -0.000092 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) = -0.129360241228E-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 0.000170165 0.000016229 0.000141034 2 6 0.000098899 0.000056499 -0.000023559 3 6 0.000042409 0.000032663 -0.000039657 4 6 -0.000011338 0.000016307 -0.000097405 5 6 0.000029442 0.000020672 -0.000008201 6 6 0.000149920 -0.000032557 0.000136365 7 1 0.000011497 -0.000020707 0.000029303 8 1 -0.000001703 0.000024151 -0.000023261 9 1 -0.000001822 0.000006622 -0.000003479 10 1 0.000002999 -0.000009559 0.000030444 11 6 0.000065634 0.000071740 -0.000009088 12 1 0.000013028 0.000003697 0.000000524 13 6 0.000064742 0.000005847 -0.000130777 14 1 0.000006016 -0.000001794 -0.000006667 15 1 0.000022957 -0.000000223 -0.000034831 16 1 0.000002503 0.000008504 -0.000001844 17 16 -0.000294665 -0.000131754 -0.000010170 18 8 -0.000091674 0.000049723 -0.000084601 19 8 -0.000279011 -0.000116060 0.000135869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294665 RMS 0.000082626 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 = 0.051193450 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 9.03959 # 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 2.295296 1.215051 -0.313392 2 6 0 1.053157 1.123598 0.472642 3 6 0 0.659723 -0.223693 0.964268 4 6 0 1.448471 -1.369559 0.480147 5 6 0 2.543703 -1.209269 -0.287361 6 6 0 2.992628 0.122074 -0.678184 7 1 0 2.615280 2.217615 -0.598407 8 1 0 1.101241 -2.359080 0.777912 9 1 0 3.127857 -2.057759 -0.641677 10 1 0 3.903061 0.189083 -1.271266 11 6 0 -0.366499 -0.417748 1.812071 12 1 0 -0.955734 0.384768 2.231894 13 6 0 0.313734 2.222495 0.698027 14 1 0 0.585866 3.205598 0.341395 15 1 0 -0.628699 2.216558 1.229991 16 1 0 -0.649891 -1.390340 2.185318 17 16 0 -2.271994 -0.399902 -0.434135 18 8 0 -1.876546 -1.454788 -1.277393 19 8 0 -2.363077 1.004961 -0.484846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472794 0.000000 3 C 2.525372 1.487172 0.000000 4 C 2.833200 2.524314 1.472924 0.000000 5 C 2.437152 2.870819 2.467249 1.346958 0.000000 6 C 1.346827 2.467590 2.873961 2.439492 1.458338 7 H 1.090302 2.187293 3.496591 3.923333 3.441716 8 H 3.923152 3.496362 2.188503 1.090130 2.130157 9 H 3.392965 3.958171 3.469084 2.133645 1.089362 10 H 2.134254 3.469364 3.960712 3.394381 2.184332 11 C 3.777404 2.487014 1.345198 2.444194 3.674697 12 H 4.211538 2.770646 2.141682 3.453474 4.597136 13 C 2.442233 1.343548 2.484841 3.773322 4.209603 14 H 2.704289 2.137829 3.486182 4.657832 4.870268 15 H 3.454677 2.144010 2.772267 4.211548 4.909458 16 H 4.658943 3.486190 2.137081 2.703917 4.043016 17 S 4.845904 3.768279 3.252928 3.951962 4.885443 18 O 5.045949 4.277131 3.601847 3.761907 4.536413 19 O 4.666259 3.549861 3.570272 4.593197 5.386864 6 7 8 9 10 6 C 0.000000 7 H 2.130739 0.000000 8 H 3.442918 5.013253 0.000000 9 H 2.184328 4.306208 2.492628 0.000000 10 H 1.088634 2.495208 4.306095 2.458784 0.000000 11 C 4.216221 4.652585 2.644337 4.573952 5.301354 12 H 4.911937 4.911423 3.724771 5.558692 5.993189 13 C 3.671812 2.641568 4.649450 5.294778 4.571231 14 H 4.042297 2.444966 5.605515 5.927147 4.764853 15 H 4.598044 3.723767 4.912589 5.990378 5.559118 16 H 4.873909 5.606052 2.446572 4.765368 5.930592 17 S 5.296061 5.546515 4.084868 5.652428 6.259312 18 O 5.153096 5.841581 3.729509 5.080527 6.008843 19 O 5.431432 5.125180 4.991276 6.289293 6.367778 11 12 13 14 15 11 C 0.000000 12 H 1.080500 0.000000 13 C 2.945284 2.709527 0.000000 14 H 4.024739 3.729289 1.080617 0.000000 15 H 2.710559 2.113342 1.082220 1.800825 0.000000 16 H 1.079612 1.801865 4.024077 5.103900 3.731329 17 S 2.945619 3.075054 3.852889 4.665666 3.509359 18 O 3.591725 4.067795 4.714024 5.513905 4.617670 19 O 3.359502 3.121847 3.169684 3.771173 2.723362 16 17 18 19 16 H 0.000000 17 S 3.236313 0.000000 18 O 3.674127 1.407213 0.000000 19 O 3.975205 1.408726 2.629678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5113934 0.6675920 0.5774169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9343623927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 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) = -0.129782215911E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 0.000155130 0.000017163 0.000140825 2 6 0.000085937 0.000059348 -0.000030279 3 6 0.000038148 0.000027698 -0.000042584 4 6 -0.000004456 0.000014020 -0.000097994 5 6 0.000032093 0.000023084 -0.000002765 6 6 0.000146732 -0.000031728 0.000138214 7 1 0.000008950 -0.000021033 0.000029408 8 1 -0.000000160 0.000024424 -0.000023326 9 1 -0.000000663 0.000006481 -0.000002922 10 1 0.000000545 -0.000009556 0.000032085 11 6 0.000061061 0.000062349 -0.000013592 12 1 0.000012151 0.000002902 -0.000000094 13 6 0.000050424 -0.000010497 -0.000144605 14 1 0.000004172 -0.000002447 -0.000008133 15 1 0.000025563 -0.000002409 -0.000038177 16 1 0.000002480 0.000007365 -0.000002040 17 16 -0.000278082 -0.000117765 0.000000788 18 8 -0.000091941 0.000055703 -0.000077634 19 8 -0.000248085 -0.000105103 0.000142824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278082 RMS 0.000078622 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 = 0.058232255 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 9.30537 # 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 2.308663 1.215984 -0.303717 2 6 0 1.059171 1.125325 0.470760 3 6 0 0.662341 -0.221505 0.960968 4 6 0 1.447045 -1.368767 0.473503 5 6 0 2.546843 -1.209496 -0.287654 6 6 0 3.004521 0.121937 -0.668119 7 1 0 2.634918 2.218655 -0.581032 8 1 0 1.093270 -2.358162 0.763818 9 1 0 3.128459 -2.058780 -0.644195 10 1 0 3.920132 0.188047 -1.253273 11 6 0 -0.362197 -0.413525 1.811131 12 1 0 -0.948005 0.390318 2.233203 13 6 0 0.316244 2.223723 0.686532 14 1 0 0.591099 3.206579 0.331375 15 1 0 -0.632015 2.217488 1.208204 16 1 0 -0.647736 -1.385672 2.183828 17 16 0 -2.279908 -0.403494 -0.433610 18 8 0 -1.881473 -1.452625 -1.282484 19 8 0 -2.376746 1.001172 -0.476361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472842 0.000000 3 C 2.525110 1.487188 0.000000 4 C 2.833266 2.524073 1.472953 0.000000 5 C 2.437200 2.870496 2.467090 1.346953 0.000000 6 C 1.346828 2.467431 2.873619 2.439514 1.458402 7 H 1.090273 2.187377 3.496170 3.923351 3.441809 8 H 3.923178 3.495958 2.188577 1.090111 2.130235 9 H 3.392944 3.957727 3.468986 2.133664 1.089349 10 H 2.134278 3.469276 3.960277 3.394346 2.184369 11 C 3.776423 2.486954 1.345112 2.444400 3.674368 12 H 4.209937 2.770414 2.141523 3.453576 4.596530 13 C 2.442512 1.343494 2.484801 3.772277 4.208516 14 H 2.704780 2.137788 3.486147 4.656891 4.869276 15 H 3.454924 2.144004 2.772214 4.209929 4.907846 16 H 4.657981 3.486149 2.137047 2.704368 4.042845 17 S 4.867706 3.782144 3.261103 3.955349 4.895760 18 O 5.063270 4.285683 3.608285 3.764247 4.545194 19 O 4.693507 3.566228 3.577276 4.597851 5.400407 6 7 8 9 10 6 C 0.000000 7 H 2.130825 0.000000 8 H 3.442995 5.013237 0.000000 9 H 2.184367 4.306277 2.492815 0.000000 10 H 1.088632 2.495406 4.306156 2.458851 0.000000 11 C 4.215233 4.651184 2.645158 4.573857 5.300075 12 H 4.910413 4.909182 3.725592 5.558332 5.991258 13 C 3.671432 2.642535 4.647946 5.293318 4.571086 14 H 4.042104 2.446564 5.604063 5.925701 4.764987 15 H 4.597425 3.724811 4.910260 5.988240 5.558735 16 H 4.872932 5.604591 2.448115 4.765547 5.929221 17 S 5.315661 5.572514 4.078343 5.659925 6.281899 18 O 5.170070 5.862433 3.722424 5.086675 6.029202 19 O 5.455993 5.158488 4.986399 6.300695 6.396518 11 12 13 14 15 11 C 0.000000 12 H 1.080499 0.000000 13 C 2.946198 2.711436 0.000000 14 H 4.025370 3.730565 1.080596 0.000000 15 H 2.712665 2.118731 1.082301 1.800871 0.000000 16 H 1.079585 1.801871 4.024783 5.104415 3.732941 17 S 2.952384 3.084800 3.859661 4.675522 3.504376 18 O 3.599775 4.077727 4.714076 5.516007 4.608080 19 O 3.360416 3.123489 3.177916 3.784754 2.713167 16 17 18 19 16 H 0.000000 17 S 3.237227 0.000000 18 O 3.679934 1.407130 0.000000 19 O 3.970278 1.408648 2.629876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5156978 0.6641854 0.5743089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7622688615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.130187956536E-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=6.36D-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=2.83D-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 0.000141134 0.000018070 0.000140729 2 6 0.000073733 0.000062934 -0.000036427 3 6 0.000034482 0.000023410 -0.000045398 4 6 0.000002485 0.000011895 -0.000098525 5 6 0.000034617 0.000024898 0.000002663 6 6 0.000143924 -0.000030367 0.000140041 7 1 0.000006676 -0.000021013 0.000029387 8 1 0.000001246 0.000024340 -0.000023270 9 1 0.000000412 0.000006217 -0.000002351 10 1 -0.000001809 -0.000009431 0.000033605 11 6 0.000056780 0.000053744 -0.000017930 12 1 0.000011243 0.000002303 -0.000000659 13 6 0.000038591 -0.000026498 -0.000157382 14 1 0.000002606 -0.000003108 -0.000009505 15 1 0.000028310 -0.000004541 -0.000041184 16 1 0.000002461 0.000006288 -0.000002229 17 16 -0.000263939 -0.000105099 0.000010643 18 8 -0.000092583 0.000061152 -0.000071648 19 8 -0.000220368 -0.000095194 0.000149437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263939 RMS 0.000075589 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 = 0.064957923 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 9.57116 # 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 2.321689 1.216902 -0.293909 2 6 0 1.064637 1.126754 0.468387 3 6 0 0.664781 -0.219649 0.957346 4 6 0 1.445887 -1.368079 0.466774 5 6 0 2.550425 -1.209581 -0.287646 6 6 0 3.016545 0.121969 -0.657568 7 1 0 2.653945 2.219704 -0.563389 8 1 0 1.085771 -2.357355 0.749508 9 1 0 3.129880 -2.059466 -0.646223 10 1 0 3.937493 0.187346 -1.234361 11 6 0 -0.358085 -0.409832 1.809797 12 1 0 -0.940647 0.395220 2.234051 13 6 0 0.317692 2.224349 0.673766 14 1 0 0.594968 3.206976 0.319919 15 1 0 -0.636578 2.217508 1.184547 16 1 0 -0.645525 -1.381567 2.182031 17 16 0 -2.287682 -0.406779 -0.432786 18 8 0 -1.886588 -1.450099 -1.287423 19 8 0 -2.389275 0.997717 -0.467225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472889 0.000000 3 C 2.524810 1.487201 0.000000 4 C 2.833336 2.523796 1.472982 0.000000 5 C 2.437249 2.870124 2.466905 1.346950 0.000000 6 C 1.346830 2.467248 2.873229 2.439540 1.458471 7 H 1.090240 2.187464 3.495690 3.923369 3.441910 8 H 3.923204 3.495496 2.188656 1.090087 2.130325 9 H 3.392918 3.957219 3.468872 2.133685 1.089335 10 H 2.134305 3.469170 3.959782 3.394306 2.184407 11 C 3.775319 2.486889 1.345027 2.444639 3.674002 12 H 4.208157 2.770177 2.141364 3.453699 4.595860 13 C 2.442816 1.343437 2.484757 3.771102 4.207290 14 H 2.705318 2.137745 3.486108 4.655830 4.868154 15 H 3.455197 2.144006 2.772163 4.208122 4.906045 16 H 4.656896 3.486102 2.137009 2.704865 4.042645 17 S 4.888960 3.794981 3.268718 3.958893 4.906407 18 O 5.080311 4.293340 3.614205 3.766871 4.554611 19 O 4.719244 3.580717 3.583105 4.601936 5.413414 6 7 8 9 10 6 C 0.000000 7 H 2.130924 0.000000 8 H 3.443080 5.013216 0.000000 9 H 2.184407 4.306353 2.493027 0.000000 10 H 1.088627 2.495632 4.306223 2.458925 0.000000 11 C 4.214123 4.649601 2.646087 4.573754 5.298633 12 H 4.908717 4.906680 3.726514 5.557937 5.989103 13 C 3.671003 2.643606 4.646256 5.291678 4.570919 14 H 4.041879 2.448331 5.602429 5.924072 4.765127 15 H 4.596736 3.725966 4.907658 5.985853 5.558309 16 H 4.871828 5.602944 2.449830 4.765737 5.927671 17 S 5.335253 5.597780 4.072191 5.668060 6.304626 18 O 5.187372 5.882866 3.715793 5.093860 6.050121 19 O 5.479604 5.190045 4.981254 6.311853 6.424422 11 12 13 14 15 11 C 0.000000 12 H 1.080500 0.000000 13 C 2.947228 2.713599 0.000000 14 H 4.026083 3.732022 1.080576 0.000000 15 H 2.715034 2.124771 1.082393 1.800926 0.000000 16 H 1.079560 1.801881 4.025579 5.104999 3.734755 17 S 2.958467 3.093497 3.864617 4.683531 3.496969 18 O 3.607111 4.086660 4.712396 5.516341 4.596140 19 O 3.360321 3.123847 3.183419 3.795541 2.699665 16 17 18 19 16 H 0.000000 17 S 3.237924 0.000000 18 O 3.685383 1.407053 0.000000 19 O 3.964873 1.408587 2.630061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205408 0.6609212 0.5713414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6087473649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000419 0.000108 -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) = -0.130581683837E-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 0.000128268 0.000018810 0.000140438 2 6 0.000062415 0.000066655 -0.000042042 3 6 0.000031383 0.000019720 -0.000048164 4 6 0.000009398 0.000009971 -0.000098815 5 6 0.000037084 0.000026122 0.000008099 6 6 0.000141397 -0.000028394 0.000141778 7 1 0.000004701 -0.000020640 0.000029180 8 1 0.000002492 0.000023886 -0.000023070 9 1 0.000001393 0.000005859 -0.000001753 10 1 -0.000003974 -0.000009167 0.000034916 11 6 0.000052584 0.000045836 -0.000022278 12 1 0.000010287 0.000001868 -0.000001191 13 6 0.000029033 -0.000041621 -0.000168872 14 1 0.000001310 -0.000003764 -0.000010761 15 1 0.000030930 -0.000006534 -0.000043675 16 1 0.000002434 0.000005297 -0.000002433 17 16 -0.000251985 -0.000093515 0.000019552 18 8 -0.000093540 0.000066075 -0.000066536 19 8 -0.000195610 -0.000086466 0.000155628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251985 RMS 0.000073370 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 = 0.070890199 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 9.83695 # 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 1.974004 1.182951 -0.477819 2 6 0 0.802234 1.003882 0.370198 3 6 0 0.531236 -0.325807 0.897466 4 6 0 1.469274 -1.391324 0.562492 5 6 0 2.557945 -1.159823 -0.210930 6 6 0 2.819542 0.158707 -0.746183 7 1 0 2.147663 2.181223 -0.880402 8 1 0 1.257625 -2.383230 0.960465 9 1 0 3.262033 -1.955456 -0.455232 10 1 0 3.702609 0.291211 -1.367339 11 6 0 -0.648315 -0.612271 1.552303 12 1 0 -1.201925 0.135695 2.108622 13 6 0 -0.105342 2.022054 0.533244 14 1 0 -0.041049 2.944663 -0.031595 15 1 0 -0.842639 2.051332 1.329155 16 1 0 -0.876212 -1.619732 1.877644 17 16 0 -2.019249 -0.269893 -0.262673 18 8 0 -1.773172 -1.369827 -1.138675 19 8 0 -1.710025 1.146631 -0.420576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457479 0.000000 3 C 2.499868 1.455859 0.000000 4 C 2.822037 2.493779 1.458578 0.000000 5 C 2.429158 2.846376 2.455947 1.355353 0.000000 6 C 1.355002 2.455639 2.858790 2.436894 1.446876 7 H 1.090311 2.181814 3.472586 3.912192 3.432071 8 H 3.911459 3.468188 2.182796 1.089521 2.135351 9 H 3.392511 3.935687 3.455836 2.137286 1.090163 10 H 2.138812 3.455302 3.945587 3.397492 2.180145 11 C 3.771044 2.472532 1.379207 2.463905 3.699853 12 H 4.227641 2.791508 2.164192 3.443487 4.603837 13 C 2.459679 1.373663 2.459744 3.759178 4.215594 14 H 2.713519 2.153878 3.447700 4.629773 4.861454 15 H 3.457271 2.173098 2.779331 4.217178 4.924160 16 H 4.639717 3.460191 2.148464 2.698721 4.045627 17 S 4.254775 3.159714 2.802503 3.756102 4.663192 18 O 4.582001 3.813647 3.247482 3.661678 4.434342 19 O 3.684653 2.637640 2.988070 4.185162 4.855847 6 7 8 9 10 6 C 0.000000 7 H 2.135417 0.000000 8 H 3.437103 5.001519 0.000000 9 H 2.179481 4.305196 2.490951 0.000000 10 H 1.087749 2.495418 4.306884 2.464459 0.000000 11 C 4.231250 4.641029 2.668178 4.596212 5.317059 12 H 4.931798 4.933375 3.703057 5.556364 6.013396 13 C 3.696477 2.664538 4.631061 5.304422 4.594401 14 H 4.056497 2.468557 5.572897 5.924609 4.779120 15 H 4.615260 3.720339 4.920608 6.007223 5.570312 16 H 4.868872 5.585508 2.444873 4.762362 5.928508 17 S 4.881740 4.873676 4.086584 5.547085 5.854467 18 O 4.856284 5.296188 3.823494 5.115012 5.726736 19 O 4.647472 4.020395 4.813952 5.860504 5.560999 11 12 13 14 15 11 C 0.000000 12 H 1.084171 0.000000 13 C 2.876277 2.691219 0.000000 14 H 3.940721 3.717319 1.083690 0.000000 15 H 2.679988 2.099124 1.085329 1.814449 0.000000 16 H 1.082941 1.800267 3.957810 5.017608 3.711964 17 S 2.300179 2.540779 3.090234 3.781539 3.050642 18 O 3.013396 3.624617 4.133016 4.779194 4.319769 19 O 2.848371 2.770739 2.061831 2.483889 2.152302 16 17 18 19 16 H 0.000000 17 S 2.776609 0.000000 18 O 3.156765 1.427511 0.000000 19 O 3.691859 1.458455 2.617673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6662964 0.8141446 0.6910659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4323613464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.018732 -0.009117 -0.006774 Rot= 0.999990 0.002508 -0.001695 -0.003146 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) = -0.558439554197E-02 A.U. after 18 cycles NFock= 17 Conv=0.77D-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=9.84D-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=1.54D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.08D-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 -0.000414476 0.000046758 0.000209687 2 6 0.000179352 -0.000793178 -0.000298891 3 6 0.000355950 0.000154170 -0.000560019 4 6 -0.000206301 0.000174318 0.000192703 5 6 0.000152490 0.000241559 -0.000062758 6 6 0.000027886 -0.000198330 0.000126783 7 1 -0.000023037 -0.000004160 0.000006466 8 1 -0.000004124 0.000007349 0.000000941 9 1 -0.000002345 0.000005266 0.000007058 10 1 -0.000003329 0.000014824 0.000014330 11 6 -0.001620785 0.000023154 -0.001447135 12 1 0.000095993 -0.000095148 0.000036814 13 6 -0.002485862 -0.000898920 -0.001334406 14 1 -0.000137674 -0.000104191 -0.000096969 15 1 0.000194063 0.000060477 0.000015209 16 1 -0.000040676 -0.000001444 -0.000072612 17 16 0.001229011 -0.000257890 0.001987635 18 8 0.000263018 0.000305402 0.000131909 19 8 0.002440846 0.001319984 0.001143255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002485862 RMS 0.000725446 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 = 0.000005331 at pt 31 Maximum DWI gradient std dev = 0.099290167 at pt 31 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 0.26585 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.971552 1.182768 -0.476536 2 6 0 0.801433 0.999455 0.367982 3 6 0 0.532075 -0.325213 0.893891 4 6 0 1.468499 -1.390043 0.563514 5 6 0 2.558599 -1.158461 -0.210983 6 6 0 2.819523 0.158073 -0.745185 7 1 0 2.145455 2.180932 -0.879067 8 1 0 1.257313 -2.382118 0.961045 9 1 0 3.261841 -1.955159 -0.454488 10 1 0 3.702470 0.292863 -1.365897 11 6 0 -0.660052 -0.612005 1.538853 12 1 0 -1.198217 0.133532 2.113753 13 6 0 -0.123412 2.012850 0.521499 14 1 0 -0.061419 2.932277 -0.049525 15 1 0 -0.837659 2.053096 1.338481 16 1 0 -0.882363 -1.620032 1.867135 17 16 0 -2.015125 -0.269739 -0.256241 18 8 0 -1.771443 -1.367942 -1.137921 19 8 0 -1.694415 1.153301 -0.412756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454645 0.000000 3 C 2.494829 1.450475 0.000000 4 C 2.820305 2.488555 1.455988 0.000000 5 C 2.428271 2.842435 2.453946 1.357127 0.000000 6 C 1.356918 2.453518 2.855268 2.436108 1.444547 7 H 1.090231 2.181150 3.468016 3.910392 3.430535 8 H 3.909628 3.463320 2.182050 1.089424 2.136429 9 H 3.392922 3.931896 3.453473 2.138167 1.090216 10 H 2.139853 3.452770 3.942089 3.397856 2.179130 11 C 3.769396 2.470563 1.385421 2.467257 3.704086 12 H 4.225864 2.792157 2.166199 3.440334 4.602968 13 C 2.464545 1.380535 2.456599 3.757077 4.217455 14 H 2.715896 2.157458 3.442892 4.625896 4.860525 15 H 3.455926 2.176845 2.780321 4.215940 4.924379 16 H 4.636087 3.456058 2.150440 2.697939 4.046213 17 S 4.248753 3.151747 2.795372 3.750029 4.659488 18 O 4.577506 3.806837 3.243723 3.659589 4.433098 19 O 3.666640 2.619634 2.974994 4.174413 4.844903 6 7 8 9 10 6 C 0.000000 7 H 2.136410 0.000000 8 H 3.435738 4.999623 0.000000 9 H 2.178509 4.305094 2.490815 0.000000 10 H 1.087680 2.495216 4.306852 2.465446 0.000000 11 C 4.232882 4.638718 2.672724 4.599860 5.318642 12 H 4.931162 4.932439 3.699576 5.554332 6.012494 13 C 3.702101 2.671628 4.627672 5.306372 4.599782 14 H 4.059553 2.474460 5.568043 5.924110 4.781862 15 H 4.616033 3.719252 4.919603 6.007225 5.569996 16 H 4.867219 5.581812 2.445401 4.762002 5.927255 17 S 4.878105 4.868689 4.080782 5.543132 5.851389 18 O 4.853857 5.291843 3.821986 5.113302 5.724855 19 O 4.634287 4.002259 4.806165 5.850533 5.547540 11 12 13 14 15 11 C 0.000000 12 H 1.084416 0.000000 13 C 2.865808 2.687436 0.000000 14 H 3.929789 3.715515 1.084092 0.000000 15 H 2.678518 2.101374 1.085923 1.817159 0.000000 16 H 1.083193 1.798769 3.947730 5.007099 3.711245 17 S 2.275023 2.539063 3.064910 3.756675 3.053707 18 O 2.995288 3.627175 4.110892 4.754016 4.325277 19 O 2.827542 2.769367 2.019829 2.442001 2.147206 16 17 18 19 16 H 0.000000 17 S 2.759558 0.000000 18 O 3.143942 1.429262 0.000000 19 O 3.680857 1.467105 2.624588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745737 0.8172592 0.6929598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7659259914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000217 -0.000116 -0.000102 Rot= 1.000000 0.000018 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) = -0.621625688177E-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=6.27D-07 Max=6.35D-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 -0.000836864 0.000044040 0.000475287 2 6 0.000145821 -0.001589994 -0.000684469 3 6 0.000612270 0.000242978 -0.001212839 4 6 -0.000364919 0.000411863 0.000397454 5 6 0.000294574 0.000489222 -0.000113428 6 6 0.000047601 -0.000362145 0.000296601 7 1 -0.000051628 -0.000007576 0.000028003 8 1 -0.000006377 0.000023859 0.000013069 9 1 -0.000007193 0.000008600 0.000014730 10 1 -0.000005528 0.000036571 0.000030066 11 6 -0.003675710 0.000093699 -0.003653622 12 1 0.000172169 -0.000134481 0.000111765 13 6 -0.005708717 -0.002450245 -0.003279965 14 1 -0.000438948 -0.000271531 -0.000377092 15 1 0.000307442 0.000100730 0.000110134 16 1 -0.000122344 -0.000007646 -0.000215330 17 16 0.002958422 -0.000335595 0.004795882 18 8 0.000649625 0.000670979 0.000287958 19 8 0.006030302 0.003036672 0.002975794 ------------------------------------------------------------------- Cartesian Forces: Max 0.006030302 RMS 0.001732089 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 = 0.038863904 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.53164 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.969129 1.182687 -0.474999 2 6 0 0.801226 0.994730 0.365819 3 6 0 0.533520 -0.324502 0.890164 4 6 0 1.467644 -1.388668 0.564669 5 6 0 2.559399 -1.157001 -0.211225 6 6 0 2.819599 0.157138 -0.744211 7 1 0 2.143420 2.180589 -0.877763 8 1 0 1.256987 -2.381004 0.961545 9 1 0 3.261498 -1.955003 -0.453977 10 1 0 3.702189 0.294373 -1.364792 11 6 0 -0.671864 -0.611588 1.525899 12 1 0 -1.193216 0.131066 2.120146 13 6 0 -0.142061 2.003779 0.509808 14 1 0 -0.080113 2.920726 -0.066168 15 1 0 -0.830902 2.056439 1.348433 16 1 0 -0.887365 -1.620128 1.858069 17 16 0 -2.011382 -0.269982 -0.250101 18 8 0 -1.769755 -1.366460 -1.137312 19 8 0 -1.678918 1.160971 -0.404924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451310 0.000000 3 C 2.489230 1.444638 0.000000 4 C 2.818558 2.482789 1.452923 0.000000 5 C 2.427372 2.837974 2.451591 1.359268 0.000000 6 C 1.359237 2.451032 2.851196 2.435254 1.441783 7 H 1.090139 2.180423 3.463066 3.908565 3.428821 8 H 3.907775 3.458061 2.181215 1.089320 2.137721 9 H 3.393488 3.927585 3.450669 2.139226 1.090266 10 H 2.141105 3.449797 3.938058 3.398329 2.177883 11 C 3.768005 2.469016 1.392669 2.470893 3.708927 12 H 4.223874 2.793095 2.168413 3.436463 4.601796 13 C 2.470052 1.388778 2.453971 3.755377 4.219988 14 H 2.717961 2.161673 3.438404 4.622162 4.859621 15 H 3.453769 2.180963 2.782182 4.215017 4.924720 16 H 4.632336 3.451902 2.152765 2.696762 4.046807 17 S 4.243265 3.144776 2.789212 3.744187 4.656217 18 O 4.573409 3.800601 3.240588 3.657594 4.432052 19 O 3.648784 2.602459 2.962897 4.164327 4.834650 6 7 8 9 10 6 C 0.000000 7 H 2.137618 0.000000 8 H 3.434170 4.997695 0.000000 9 H 2.177303 4.304975 2.490632 0.000000 10 H 1.087621 2.494948 4.306798 2.466472 0.000000 11 C 4.234933 4.636774 2.677647 4.603913 5.320640 12 H 4.930305 4.931647 3.695450 5.551781 6.011361 13 C 3.708649 2.679559 4.624686 5.308959 4.605915 14 H 4.062695 2.480038 5.563485 5.923638 4.784345 15 H 4.616564 3.717251 4.919336 6.007336 5.569146 16 H 4.865399 5.578161 2.445595 4.761382 5.925888 17 S 4.874931 4.864323 4.075136 5.539325 5.848584 18 O 4.851603 5.287898 3.820428 5.111442 5.722962 19 O 4.621628 3.984152 4.799204 5.841182 5.534316 11 12 13 14 15 11 C 0.000000 12 H 1.084653 0.000000 13 C 2.855394 2.684245 0.000000 14 H 3.919450 3.714992 1.084609 0.000000 15 H 2.678648 2.105677 1.086539 1.819827 0.000000 16 H 1.083480 1.796916 3.937764 4.997368 3.712150 17 S 2.250595 2.539351 3.040035 3.734200 3.059588 18 O 2.977900 3.631255 4.089120 4.730983 4.333199 19 O 2.807882 2.769943 1.977116 2.401597 2.143654 16 17 18 19 16 H 0.000000 17 S 2.744209 0.000000 18 O 3.132932 1.431010 0.000000 19 O 3.671811 1.477203 2.632974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822913 0.8201878 0.6946890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0731487004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000157 -0.000094 -0.000059 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) = -0.748776962968E-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=6.03D-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=7.86D-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 -0.001375272 0.000059555 0.000926506 2 6 0.000251338 -0.002697148 -0.001208905 3 6 0.001088716 0.000373569 -0.002091108 4 6 -0.000583760 0.000764406 0.000707572 5 6 0.000532184 0.000847588 -0.000227784 6 6 0.000099918 -0.000669888 0.000516703 7 1 -0.000087099 -0.000015589 0.000054282 8 1 -0.000014632 0.000045259 0.000018824 9 1 -0.000019780 0.000007870 0.000017348 10 1 -0.000013901 0.000062637 0.000040754 11 6 -0.006415292 0.000270381 -0.006548943 12 1 0.000295550 -0.000189949 0.000245305 13 6 -0.010296082 -0.004610962 -0.006007043 14 1 -0.000763847 -0.000470407 -0.000664198 15 1 0.000490250 0.000190078 0.000281226 16 1 -0.000198144 -0.000001354 -0.000366371 17 16 0.004983978 -0.000789258 0.008411019 18 8 0.001163887 0.000965474 0.000428374 19 8 0.010861989 0.005857736 0.005466438 ------------------------------------------------------------------- Cartesian Forces: Max 0.010861989 RMS 0.003108456 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 = 0.000004752 at pt 68 Maximum DWI gradient std dev = 0.017251509 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 0.79748 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966740 1.182726 -0.473238 2 6 0 0.801531 0.989828 0.363613 3 6 0 0.535463 -0.323798 0.886336 4 6 0 1.466704 -1.387235 0.565943 5 6 0 2.560344 -1.155455 -0.211625 6 6 0 2.819767 0.155932 -0.743248 7 1 0 2.141546 2.180214 -0.876529 8 1 0 1.256629 -2.379949 0.961894 9 1 0 3.261017 -1.954974 -0.453678 10 1 0 3.701787 0.295761 -1.363991 11 6 0 -0.683664 -0.611050 1.513446 12 1 0 -1.187355 0.128346 2.127176 13 6 0 -0.161229 1.994814 0.498170 14 1 0 -0.096999 2.910234 -0.081122 15 1 0 -0.822731 2.060918 1.358467 16 1 0 -0.891502 -1.620051 1.850167 17 16 0 -2.007970 -0.270578 -0.244204 18 8 0 -1.768102 -1.365298 -1.136799 19 8 0 -1.663547 1.169525 -0.397125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447496 0.000000 3 C 2.483266 1.438626 0.000000 4 C 2.816849 2.476655 1.449400 0.000000 5 C 2.426500 2.833119 2.448942 1.361757 0.000000 6 C 1.361935 2.448224 2.846705 2.434363 1.438631 7 H 1.090038 2.179590 3.457929 3.906768 3.426979 8 H 3.905960 3.452601 2.180263 1.089215 2.139207 9 H 3.394216 3.922868 3.447465 2.140447 1.090303 10 H 2.142554 3.446423 3.933629 3.398929 2.176435 11 C 3.766854 2.467940 1.400733 2.474734 3.714275 12 H 4.221633 2.794274 2.170765 3.431977 4.600368 13 C 2.476161 1.398216 2.451941 3.754067 4.223147 14 H 2.719753 2.166358 3.434377 4.618669 4.858841 15 H 3.450726 2.185222 2.784685 4.214187 4.924982 16 H 4.628533 3.447850 2.155335 2.695287 4.047479 17 S 4.238262 3.138687 2.783883 3.738532 4.653339 18 O 4.569660 3.794847 3.237933 3.655651 4.431188 19 O 3.631108 2.586043 2.951767 4.154876 4.825059 6 7 8 9 10 6 C 0.000000 7 H 2.139034 0.000000 8 H 3.432434 4.995795 0.000000 9 H 2.175885 4.304858 2.490385 0.000000 10 H 1.087582 2.494622 4.306735 2.467541 0.000000 11 C 4.237329 4.635186 2.682900 4.608277 5.322982 12 H 4.929210 4.930921 3.690865 5.548787 6.009990 13 C 3.716039 2.688297 4.622112 5.312119 4.612734 14 H 4.065971 2.485294 5.559337 5.923286 4.786648 15 H 4.616705 3.714347 4.919584 6.007350 5.567658 16 H 4.863480 5.574609 2.445597 4.760598 5.924479 17 S 4.872166 4.860524 4.069610 5.535638 5.846023 18 O 4.849491 5.284292 3.818773 5.109443 5.721051 19 O 4.609476 3.966113 4.793029 5.832411 5.521331 11 12 13 14 15 11 C 0.000000 12 H 1.084931 0.000000 13 C 2.845040 2.681473 0.000000 14 H 3.909765 3.715421 1.085218 0.000000 15 H 2.680069 2.111563 1.087228 1.822207 0.000000 16 H 1.083817 1.794757 3.927906 4.988446 3.714301 17 S 2.226891 2.540865 3.015555 3.714292 3.067445 18 O 2.961199 3.636176 4.067619 4.710331 4.342699 19 O 2.789426 2.771805 1.933808 2.363048 2.140947 16 17 18 19 16 H 0.000000 17 S 2.730196 0.000000 18 O 3.123347 1.432716 0.000000 19 O 3.664438 1.488592 2.642608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894897 0.8229478 0.6962633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3577953514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.958830367790E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=9.26D-06 Max=8.95D-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=5.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=9.96D-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 -0.002015084 0.000129083 0.001558994 2 6 0.000526339 -0.004053098 -0.001905305 3 6 0.001812576 0.000462821 -0.003188768 4 6 -0.000875054 0.001207337 0.001133103 5 6 0.000882879 0.001321202 -0.000414593 6 6 0.000193805 -0.001143755 0.000792831 7 1 -0.000126915 -0.000026938 0.000082029 8 1 -0.000025131 0.000068436 0.000019910 9 1 -0.000039767 0.000002740 0.000014605 10 1 -0.000029046 0.000091565 0.000043982 11 6 -0.009743084 0.000512517 -0.009936590 12 1 0.000468295 -0.000262810 0.000432736 13 6 -0.016145886 -0.007278035 -0.009390323 14 1 -0.001095669 -0.000679261 -0.000952694 15 1 0.000754096 0.000341809 0.000499902 16 1 -0.000264731 0.000008096 -0.000516417 17 16 0.007133049 -0.001755887 0.012673335 18 8 0.001796063 0.001165904 0.000548912 19 8 0.016793268 0.009888275 0.008504351 ------------------------------------------------------------------- Cartesian Forces: Max 0.016793268 RMS 0.004812979 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 = 0.009257369 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 = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 1.06335 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.964388 1.182885 -0.471303 2 6 0 0.802191 0.984927 0.361303 3 6 0 0.537722 -0.323242 0.882475 4 6 0 1.465698 -1.385779 0.567316 5 6 0 2.561420 -1.153851 -0.212137 6 6 0 2.820009 0.154517 -0.742284 7 1 0 2.139799 2.179827 -0.875384 8 1 0 1.256277 -2.378982 0.962114 9 1 0 3.260425 -1.955047 -0.453542 10 1 0 3.701284 0.297058 -1.363444 11 6 0 -0.695345 -0.610445 1.501453 12 1 0 -1.180966 0.125398 2.134391 13 6 0 -0.180792 1.985898 0.486569 14 1 0 -0.112313 2.900692 -0.094566 15 1 0 -0.813408 2.066278 1.368128 16 1 0 -0.895065 -1.619894 1.843056 17 16 0 -2.004837 -0.271467 -0.238494 18 8 0 -1.766462 -1.364376 -1.136355 19 8 0 -1.648267 1.178847 -0.389371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443302 0.000000 3 C 2.477198 1.432784 0.000000 4 C 2.815218 2.470410 1.445492 0.000000 5 C 2.425685 2.828089 2.446107 1.364531 0.000000 6 C 1.364939 2.445214 2.841994 2.433458 1.435183 7 H 1.089928 2.178618 3.452836 3.905040 3.425064 8 H 3.904228 3.447180 2.179158 1.089116 2.140843 9 H 3.395091 3.917950 3.443957 2.141790 1.090321 10 H 2.144158 3.442769 3.929001 3.399650 2.174841 11 C 3.765896 2.467340 1.409281 2.478681 3.719972 12 H 4.219143 2.795629 2.173123 3.426982 4.598709 13 C 2.482770 1.408507 2.450538 3.753086 4.226812 14 H 2.721301 2.171242 3.430876 4.615413 4.858188 15 H 3.446744 2.189333 2.787691 4.213350 4.925031 16 H 4.624749 3.444033 2.157986 2.693608 4.048247 17 S 4.233685 3.133319 2.779183 3.733046 4.650806 18 O 4.566188 3.789483 3.235568 3.653740 4.430470 19 O 3.613586 2.570187 2.941499 4.146002 4.816051 6 7 8 9 10 6 C 0.000000 7 H 2.140627 0.000000 8 H 3.430575 4.993971 0.000000 9 H 2.174304 4.304758 2.490062 0.000000 10 H 1.087568 2.494245 4.306677 2.468655 0.000000 11 C 4.239956 4.633898 2.688389 4.612816 5.325555 12 H 4.927870 4.930203 3.685960 5.545413 6.008385 13 C 3.724090 2.697716 4.619901 5.315716 4.620092 14 H 4.069340 2.490248 5.555589 5.923043 4.788788 15 H 4.616318 3.710482 4.920241 6.007134 5.565436 16 H 4.861511 5.571193 2.445516 4.759705 5.923072 17 S 4.869744 4.857209 4.064227 5.532059 5.843676 18 O 4.847478 5.280943 3.817060 5.107321 5.719107 19 O 4.597748 3.948115 4.787592 5.824145 5.508545 11 12 13 14 15 11 C 0.000000 12 H 1.085313 0.000000 13 C 2.834740 2.679016 0.000000 14 H 3.900677 3.716521 1.085935 0.000000 15 H 2.682640 2.118790 1.088030 1.824077 0.000000 16 H 1.084237 1.792389 3.918160 4.980239 3.717538 17 S 2.203881 2.543000 2.991414 3.696615 3.076652 18 O 2.945120 3.641430 4.046303 4.691731 4.353175 19 O 2.772154 2.774437 1.889996 2.326116 2.138534 16 17 18 19 16 H 0.000000 17 S 2.717113 0.000000 18 O 3.114725 1.434373 0.000000 19 O 3.658414 1.501105 2.653288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962204 0.8255676 0.6977012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6247645258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.126562015732E-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=8.48D-06 Max=7.60D-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=1.00D-08 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 -0.002689739 0.000268669 0.002307529 2 6 0.000884640 -0.005416306 -0.002779666 3 6 0.002634327 0.000380633 -0.004370770 4 6 -0.001206628 0.001674157 0.001638619 5 6 0.001323043 0.001855173 -0.000641184 6 6 0.000320358 -0.001724366 0.001109736 7 1 -0.000166840 -0.000038793 0.000107537 8 1 -0.000033182 0.000088350 0.000017092 9 1 -0.000064483 -0.000006429 0.000007540 10 1 -0.000049931 0.000121839 0.000039947 11 6 -0.013274423 0.000764992 -0.013468454 12 1 0.000659819 -0.000350937 0.000624272 13 6 -0.022705853 -0.010243676 -0.013135030 14 1 -0.001401835 -0.000874661 -0.001211394 15 1 0.001073271 0.000537283 0.000706720 16 1 -0.000330484 0.000015348 -0.000668062 17 16 0.009217072 -0.003141956 0.017241913 18 8 0.002505822 0.001310045 0.000665504 19 8 0.023305045 0.014780633 0.011808153 ------------------------------------------------------------------- Cartesian Forces: Max 0.023305045 RMS 0.006693831 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 = 0.000001532 at pt 71 Maximum DWI gradient std dev = 0.005922457 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 = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 1.32923 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962088 1.183152 -0.469247 2 6 0 0.803006 0.980214 0.358832 3 6 0 0.540079 -0.322961 0.878653 4 6 0 1.464663 -1.384335 0.568762 5 6 0 2.562599 -1.152222 -0.212708 6 6 0 2.820302 0.152974 -0.741307 7 1 0 2.138149 2.179448 -0.874322 8 1 0 1.255975 -2.378118 0.962243 9 1 0 3.259755 -1.955197 -0.453519 10 1 0 3.700699 0.298304 -1.363093 11 6 0 -0.706809 -0.609818 1.489817 12 1 0 -1.174401 0.122251 2.141350 13 6 0 -0.200619 1.976927 0.474961 14 1 0 -0.126359 2.891906 -0.106758 15 1 0 -0.803247 2.072241 1.376987 16 1 0 -0.898368 -1.619742 1.836328 17 16 0 -2.001912 -0.272579 -0.232892 18 8 0 -1.764813 -1.363597 -1.135946 19 8 0 -1.633026 1.188795 -0.381653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438877 0.000000 3 C 2.471299 1.427449 0.000000 4 C 2.813696 2.464337 1.441320 0.000000 5 C 2.424952 2.823138 2.443221 1.367492 0.000000 6 C 1.368142 2.442153 2.837288 2.432562 1.431560 7 H 1.089812 2.177484 3.448014 3.903412 3.423144 8 H 3.902615 3.442046 2.177881 1.089028 2.142568 9 H 3.396089 3.913076 3.440278 2.143198 1.090315 10 H 2.145853 3.438990 3.924400 3.400470 2.173174 11 C 3.765061 2.467159 1.417934 2.482642 3.725832 12 H 4.216431 2.797072 2.175330 3.421621 4.596851 13 C 2.489761 1.419220 2.449712 3.752339 4.230819 14 H 2.722655 2.176019 3.427907 4.612366 4.857642 15 H 3.441821 2.192991 2.791031 4.212429 4.924754 16 H 4.621049 3.440558 2.160535 2.691850 4.049125 17 S 4.229458 3.128450 2.774849 3.727707 4.648542 18 O 4.562917 3.784377 3.233274 3.651846 4.429847 19 O 3.596186 2.554619 2.931921 4.137629 4.807512 6 7 8 9 10 6 C 0.000000 7 H 2.142340 0.000000 8 H 3.428648 4.992255 0.000000 9 H 2.172631 4.304691 2.489655 0.000000 10 H 1.087584 2.493825 4.306635 2.469822 0.000000 11 C 4.242673 4.632812 2.694020 4.617384 5.328218 12 H 4.926287 4.929434 3.680878 5.541739 6.006556 13 C 3.732569 2.707658 4.617957 5.319573 4.627796 14 H 4.072740 2.494944 5.552186 5.922872 4.790775 15 H 4.615285 3.705630 4.921189 6.006579 5.562411 16 H 4.859551 5.567935 2.445476 4.758773 5.921707 17 S 4.867580 4.854274 4.058999 5.528564 5.841493 18 O 4.845514 5.277758 3.815340 5.105094 5.717109 19 O 4.586329 3.930125 4.782809 5.816284 5.495892 11 12 13 14 15 11 C 0.000000 12 H 1.085846 0.000000 13 C 2.824431 2.676739 0.000000 14 H 3.892049 3.717980 1.086783 0.000000 15 H 2.686163 2.127080 1.088989 1.825247 0.000000 16 H 1.084763 1.789908 3.908478 4.972580 3.721664 17 S 2.181456 2.545131 2.967490 3.680704 3.086534 18 O 2.929537 3.646505 4.025025 4.674727 4.363992 19 O 2.755955 2.777300 1.845733 2.290459 2.135843 16 17 18 19 16 H 0.000000 17 S 2.704501 0.000000 18 O 3.106565 1.435981 0.000000 19 O 3.653360 1.514537 2.664776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025823 0.8280875 0.6990307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8807854072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000040 -0.000047 -0.000010 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) = -0.167212654371E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=9.12D-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=6.61D-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 -0.003290057 0.000463905 0.003053924 2 6 0.001127849 -0.006468283 -0.003780916 3 6 0.003286404 0.000030090 -0.005441948 4 6 -0.001505622 0.002073049 0.002148117 5 6 0.001786668 0.002350999 -0.000842276 6 6 0.000454992 -0.002281952 0.001437951 7 1 -0.000201703 -0.000047426 0.000128420 8 1 -0.000033720 0.000100357 0.000012891 9 1 -0.000089119 -0.000018062 -0.000001259 10 1 -0.000073703 0.000151683 0.000031481 11 6 -0.016472363 0.000969990 -0.016750407 12 1 0.000825152 -0.000444422 0.000760555 13 6 -0.029065261 -0.013231647 -0.016802042 14 1 -0.001650636 -0.001035894 -0.001414729 15 1 0.001393565 0.000736152 0.000835036 16 1 -0.000406012 0.000015847 -0.000826089 17 16 0.011074468 -0.004674605 0.021685579 18 8 0.003233096 0.001464863 0.000795867 19 8 0.029606003 0.019845354 0.014969846 ------------------------------------------------------------------- Cartesian Forces: Max 0.029606003 RMS 0.008517416 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 = 0.000003348 at pt 27 Maximum DWI gradient std dev = 0.004615504 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 1.59512 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.959861 1.183510 -0.467118 2 6 0 0.803772 0.975831 0.356157 3 6 0 0.542328 -0.323037 0.874915 4 6 0 1.463642 -1.382941 0.570255 5 6 0 2.563851 -1.150606 -0.213285 6 6 0 2.820626 0.151389 -0.740304 7 1 0 2.136573 2.179100 -0.873320 8 1 0 1.255764 -2.377368 0.962324 9 1 0 3.259038 -1.955403 -0.453565 10 1 0 3.700049 0.299537 -1.362877 11 6 0 -0.717994 -0.609204 1.478410 12 1 0 -1.167965 0.118935 2.147686 13 6 0 -0.220577 1.967792 0.463296 14 1 0 -0.139410 2.883682 -0.117963 15 1 0 -0.792568 2.078536 1.384692 16 1 0 -0.901693 -1.619655 1.829619 17 16 0 -1.999119 -0.273844 -0.227315 18 8 0 -1.763129 -1.362868 -1.135542 19 8 0 -1.617784 1.199228 -0.373958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434384 0.000000 3 C 2.465794 1.422857 0.000000 4 C 2.812303 2.458673 1.437023 0.000000 5 C 2.424321 2.818489 2.440412 1.370538 0.000000 6 C 1.371430 2.439187 2.832783 2.431695 1.427891 7 H 1.089690 2.176196 3.443637 3.901907 3.421280 8 H 3.901142 3.437394 2.176443 1.088952 2.144317 9 H 3.397178 3.908467 3.436567 2.144613 1.090283 10 H 2.147568 3.435240 3.920015 3.401360 2.171502 11 C 3.764282 2.467298 1.426362 2.486554 3.731683 12 H 4.213528 2.798498 2.177242 3.416032 4.594820 13 C 2.497014 1.429950 2.449358 3.751726 4.234998 14 H 2.723863 2.180430 3.425437 4.609500 4.857179 15 H 3.436006 2.195938 2.794525 4.211367 4.924067 16 H 4.617492 3.437477 2.162839 2.690137 4.050118 17 S 4.225508 3.123832 2.770611 3.722490 4.646462 18 O 4.559769 3.779373 3.230839 3.649959 4.429264 19 O 3.578892 2.539075 2.922851 4.129687 4.799334 6 7 8 9 10 6 C 0.000000 7 H 2.144116 0.000000 8 H 3.426711 4.990672 0.000000 9 H 2.170944 4.304676 2.489157 0.000000 10 H 1.087626 2.493367 4.306612 2.471051 0.000000 11 C 4.245354 4.631828 2.699716 4.621857 5.330838 12 H 4.924469 4.928562 3.675741 5.537846 6.004517 13 C 3.741242 2.717968 4.616170 5.323515 4.635654 14 H 4.076094 2.499419 5.549070 5.922737 4.792605 15 H 4.613532 3.699811 4.922310 6.005611 5.558559 16 H 4.857650 5.564843 2.445598 4.757871 5.920419 17 S 4.865586 4.851619 4.053926 5.525129 5.839417 18 O 4.843552 5.274654 3.813655 5.102779 5.715032 19 O 4.575113 3.912123 4.778594 5.808737 5.483316 11 12 13 14 15 11 C 0.000000 12 H 1.086550 0.000000 13 C 2.814035 2.674507 0.000000 14 H 3.883739 3.719532 1.087798 0.000000 15 H 2.690407 2.136145 1.090142 1.825609 0.000000 16 H 1.085405 1.787390 3.898787 4.965299 3.726457 17 S 2.159455 2.546709 2.943653 3.666122 3.096453 18 O 2.914286 3.650965 4.003630 4.658876 4.374566 19 O 2.740678 2.779939 1.801075 2.255772 2.132372 16 17 18 19 16 H 0.000000 17 S 2.691938 0.000000 18 O 3.098418 1.437547 0.000000 19 O 3.648923 1.528680 2.676840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086937 0.8305490 0.7002813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1327629620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.216832330243E-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=6.80D-06 Max=5.94D-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=6.39D-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 -0.003720118 0.000680236 0.003679154 2 6 0.001068854 -0.007003000 -0.004816333 3 6 0.003542806 -0.000581478 -0.006256471 4 6 -0.001698195 0.002325399 0.002581140 5 6 0.002197953 0.002717163 -0.000953661 6 6 0.000570378 -0.002683124 0.001747298 7 1 -0.000227279 -0.000049883 0.000144519 8 1 -0.000023524 0.000102132 0.000010690 9 1 -0.000108526 -0.000029774 -0.000008614 10 1 -0.000096643 0.000179458 0.000022946 11 6 -0.018899454 0.001082785 -0.019476788 12 1 0.000926820 -0.000531281 0.000802170 13 6 -0.034305749 -0.015939750 -0.019951931 14 1 -0.001817532 -0.001149749 -0.001547782 15 1 0.001656769 0.000896185 0.000842511 16 1 -0.000497060 0.000007066 -0.000990265 17 16 0.012615025 -0.006047725 0.025633959 18 8 0.003919623 0.001698899 0.000955152 19 8 0.034895853 0.024326441 0.017582305 ------------------------------------------------------------------- Cartesian Forces: Max 0.034895853 RMS 0.010055718 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 = 0.000005479 at pt 28 Maximum DWI gradient std dev = 0.003857594 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 1.86102 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.957722 1.183946 -0.464954 2 6 0 0.804316 0.971845 0.353247 3 6 0 0.544313 -0.323501 0.871271 4 6 0 1.462672 -1.381625 0.571773 5 6 0 2.565154 -1.149032 -0.213821 6 6 0 2.820965 0.149834 -0.739263 7 1 0 2.135057 2.178802 -0.872347 8 1 0 1.255682 -2.376734 0.962397 9 1 0 3.258306 -1.955647 -0.453641 10 1 0 3.699347 0.300790 -1.362737 11 6 0 -0.728885 -0.608633 1.467095 12 1 0 -1.161886 0.115466 2.153144 13 6 0 -0.240537 1.958423 0.451544 14 1 0 -0.151645 2.875878 -0.128400 15 1 0 -0.781663 2.084925 1.391001 16 1 0 -0.905257 -1.619676 1.822647 17 16 0 -1.996386 -0.275204 -0.221676 18 8 0 -1.761384 -1.362106 -1.135113 19 8 0 -1.602528 1.210021 -0.366289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429961 0.000000 3 C 2.460817 1.419109 0.000000 4 C 2.811055 2.453571 1.432728 0.000000 5 C 2.423804 2.814292 2.437771 1.373581 0.000000 6 C 1.374708 2.436423 2.828607 2.430874 1.424283 7 H 1.089567 2.174787 3.439795 3.900542 3.419520 8 H 3.899825 3.433333 2.174883 1.088886 2.146034 9 H 3.398337 3.904273 3.432936 2.145991 1.090230 10 H 2.149241 3.431636 3.915964 3.402288 2.169881 11 C 3.763511 2.467645 1.434343 2.490390 3.737407 12 H 4.210468 2.799815 2.178762 3.410326 4.592636 13 C 2.504422 1.440387 2.449355 3.751173 4.239209 14 H 2.724947 2.184305 3.423409 4.606799 4.856768 15 H 3.429368 2.198001 2.798008 4.210125 4.922918 16 H 4.614116 3.434786 2.164819 2.688577 4.051230 17 S 4.221762 3.119230 2.766228 3.717366 4.644490 18 O 4.556670 3.774302 3.228082 3.648064 4.428669 19 O 3.561712 2.523362 2.914133 4.122141 4.791446 6 7 8 9 10 6 C 0.000000 7 H 2.145901 0.000000 8 H 3.424808 4.989238 0.000000 9 H 2.169309 4.304727 2.488570 0.000000 10 H 1.087686 2.492873 4.306610 2.472344 0.000000 11 C 4.247909 4.630869 2.705440 4.626162 5.333315 12 H 4.922429 4.927554 3.670637 5.533800 6.002279 13 C 3.749908 2.728498 4.614459 5.327402 4.643495 14 H 4.079324 2.503673 5.546201 5.922600 4.794247 15 H 4.611023 3.693076 4.923503 6.004189 5.553887 16 H 4.855851 5.561919 2.445981 4.757060 5.919227 17 S 4.863685 4.849158 4.049000 5.521728 5.837394 18 O 4.841548 5.271558 3.812046 5.100390 5.712847 19 O 4.564033 3.894120 4.774891 5.801447 5.470785 11 12 13 14 15 11 C 0.000000 12 H 1.087415 0.000000 13 C 2.803499 2.672231 0.000000 14 H 3.875646 3.721009 1.089019 0.000000 15 H 2.695150 2.145740 1.091512 1.825133 0.000000 16 H 1.086155 1.784883 3.889032 4.958279 3.731711 17 S 2.137682 2.547309 2.919815 3.652546 3.105879 18 O 2.899183 3.654483 3.982005 4.643839 4.384418 19 O 2.726179 2.782042 1.756126 2.221876 2.127756 16 17 18 19 16 H 0.000000 17 S 2.679072 0.000000 18 O 3.089925 1.439079 0.000000 19 O 3.644834 1.543350 2.689268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146691 0.8329889 0.7014785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3866221438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.273361695405E-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=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-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=7.04D-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 -0.003938072 0.000882367 0.004108496 2 6 0.000634103 -0.007015345 -0.005788923 3 6 0.003326016 -0.001350089 -0.006776213 4 6 -0.001745945 0.002393825 0.002886016 5 6 0.002504473 0.002907638 -0.000939836 6 6 0.000648661 -0.002850014 0.002018385 7 1 -0.000241455 -0.000045142 0.000157386 8 1 -0.000002100 0.000094021 0.000013356 9 1 -0.000118924 -0.000039022 -0.000011917 10 1 -0.000115359 0.000204005 0.000018438 11 6 -0.020365221 0.001077612 -0.021492604 12 1 0.000948846 -0.000602328 0.000743194 13 6 -0.037775117 -0.018074511 -0.022252575 14 1 -0.001887481 -0.001208688 -0.001607699 15 1 0.001822621 0.000990320 0.000727475 16 1 -0.000601044 -0.000011787 -0.001153238 17 16 0.013809744 -0.007053325 0.028865126 18 8 0.004526676 0.002054266 0.001150466 19 8 0.038569579 0.027646198 0.019334664 ------------------------------------------------------------------- Cartesian Forces: Max 0.038569579 RMS 0.011151782 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 = 0.000006626 at pt 28 Maximum DWI gradient std dev = 0.003239795 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 2.12692 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955673 1.184445 -0.462777 2 6 0 0.804508 0.968254 0.350070 3 6 0 0.545929 -0.324351 0.867688 4 6 0 1.461782 -1.380413 0.573305 5 6 0 2.566493 -1.147517 -0.214280 6 6 0 2.821310 0.148367 -0.738168 7 1 0 2.133592 2.178573 -0.871366 8 1 0 1.255764 -2.376220 0.962502 9 1 0 3.257591 -1.955914 -0.453715 10 1 0 3.698605 0.302095 -1.362618 11 6 0 -0.739517 -0.608133 1.455728 12 1 0 -1.156322 0.111840 2.157564 13 6 0 -0.260365 1.948804 0.439693 14 1 0 -0.163144 2.868416 -0.138240 15 1 0 -0.770764 2.091229 1.395775 16 1 0 -0.909231 -1.619844 1.815188 17 16 0 -1.993647 -0.276621 -0.215886 18 8 0 -1.759544 -1.361234 -1.134631 19 8 0 -1.587288 1.221062 -0.358676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425708 0.000000 3 C 2.456417 1.416199 0.000000 4 C 2.809963 2.449097 1.428536 0.000000 5 C 2.423407 2.810617 2.435351 1.376559 0.000000 6 C 1.377906 2.433921 2.824818 2.430112 1.420812 7 H 1.089444 2.173303 3.436512 3.899331 3.417900 8 H 3.898670 3.429899 2.173251 1.088830 2.147682 9 H 3.399548 3.900570 3.429463 2.147301 1.090162 10 H 2.150830 3.428246 3.912297 3.403235 2.168348 11 C 3.762719 2.468094 1.441768 2.494154 3.742935 12 H 4.207278 2.800952 2.179840 3.404580 4.590313 13 C 2.511877 1.450333 2.449597 3.750644 4.243349 14 H 2.725889 2.187559 3.421760 4.604262 4.856379 15 H 3.421977 2.199102 2.801354 4.208683 4.921283 16 H 4.610948 3.432451 2.166460 2.687248 4.052467 17 S 4.218151 3.114432 2.761495 3.712299 4.642557 18 O 4.553539 3.768980 3.224843 3.646142 4.428015 19 O 3.544680 2.507374 2.905665 4.114984 4.783818 6 7 8 9 10 6 C 0.000000 7 H 2.147658 0.000000 8 H 3.422974 4.987965 0.000000 9 H 2.167776 4.304856 2.487899 0.000000 10 H 1.087758 2.492341 4.306626 2.473702 0.000000 11 C 4.250290 4.629887 2.711190 4.630266 5.335590 12 H 4.920179 4.926392 3.665621 5.529649 5.999850 13 C 3.758411 2.739106 4.612788 5.331137 4.651175 14 H 4.082346 2.507659 5.543568 5.922425 4.795645 15 H 4.607756 3.685490 4.924697 6.002301 5.548422 16 H 4.854187 5.559165 2.446708 4.756393 5.918146 17 S 4.861811 4.846827 4.044204 5.518341 5.835378 18 O 4.839453 5.268401 3.810544 5.097935 5.710520 19 O 4.553068 3.876161 4.771677 5.794400 5.458303 11 12 13 14 15 11 C 0.000000 12 H 1.088422 0.000000 13 C 2.792820 2.669880 0.000000 14 H 3.867730 3.722343 1.090479 0.000000 15 H 2.700209 2.155681 1.093107 1.823848 0.000000 16 H 1.087002 1.782416 3.879209 4.951465 3.737264 17 S 2.115900 2.546621 2.895957 3.639784 3.114419 18 O 2.884021 3.656826 3.960100 4.629388 4.393192 19 O 2.712330 2.783447 1.711060 2.188733 2.121792 16 17 18 19 16 H 0.000000 17 S 2.665608 0.000000 18 O 3.080802 1.440584 0.000000 19 O 3.640906 1.558387 2.701857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206124 0.8354379 0.7026419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6470278502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.334118909262E-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=6.58D-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=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003954547 0.001044945 0.004318640 2 6 -0.000126801 -0.006643062 -0.006625043 3 6 0.002692275 -0.002140863 -0.007047617 4 6 -0.001651149 0.002281969 0.003046116 5 6 0.002685848 0.002923637 -0.000796679 6 6 0.000684609 -0.002769859 0.002244352 7 1 -0.000244023 -0.000033845 0.000169222 8 1 0.000028821 0.000078282 0.000022608 9 1 -0.000118278 -0.000043670 -0.000009532 10 1 -0.000127529 0.000224510 0.000020914 11 6 -0.020891817 0.000944729 -0.022764125 12 1 0.000895188 -0.000653430 0.000603016 13 6 -0.039122352 -0.019367469 -0.023492183 14 1 -0.001854062 -0.001208555 -0.001599615 15 1 0.001876104 0.001011056 0.000520607 16 1 -0.000708879 -0.000039994 -0.001303717 17 16 0.014649720 -0.007614876 0.031290069 18 8 0.005038374 0.002539807 0.001379395 19 8 0.040248495 0.029466690 0.020023572 ------------------------------------------------------------------- Cartesian Forces: Max 0.040248495 RMS 0.011724644 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 = 0.000007119 at pt 19 Maximum DWI gradient std dev = 0.002857867 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 2.39283 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.953705 1.185003 -0.460594 2 6 0 0.804250 0.964999 0.346582 3 6 0 0.547103 -0.325573 0.864096 4 6 0 1.460989 -1.379321 0.574848 5 6 0 2.567863 -1.146065 -0.214626 6 6 0 2.821655 0.147029 -0.736993 7 1 0 2.132171 2.178430 -0.870331 8 1 0 1.256049 -2.375826 0.962683 9 1 0 3.256928 -1.956181 -0.453752 10 1 0 3.697833 0.303482 -1.362465 11 6 0 -0.749976 -0.607739 1.444139 12 1 0 -1.151376 0.108024 2.160858 13 6 0 -0.279905 1.938982 0.427757 14 1 0 -0.173899 2.861270 -0.147624 15 1 0 -0.760031 2.097325 1.398965 16 1 0 -0.913753 -1.620204 1.807042 17 16 0 -1.990840 -0.278073 -0.209835 18 8 0 -1.757568 -1.360174 -1.134068 19 8 0 -1.572134 1.232258 -0.351177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421682 0.000000 3 C 2.452585 1.414045 0.000000 4 C 2.809033 2.445251 1.424513 0.000000 5 C 2.423132 2.807468 2.433171 1.379437 0.000000 6 C 1.380986 2.431693 2.821422 2.429420 1.417522 7 H 1.089326 2.171788 3.433760 3.898284 3.416437 8 H 3.897684 3.427071 2.171603 1.088778 2.149238 9 H 3.400804 3.897365 3.426187 2.148530 1.090082 10 H 2.152309 3.425094 3.909013 3.404186 2.166923 11 C 3.761891 2.468554 1.448614 2.497874 3.748246 12 H 4.203977 2.801871 2.180466 3.398834 4.587854 13 C 2.519259 1.459666 2.450010 3.750132 4.247347 14 H 2.726632 2.190173 3.420437 4.601895 4.855974 15 H 3.413892 2.199238 2.804482 4.207038 4.919160 16 H 4.608001 3.430417 2.167791 2.686211 4.053838 17 S 4.214606 3.109238 2.756219 3.707237 4.640604 18 O 4.550279 3.763199 3.220958 3.644156 4.427253 19 O 3.527853 2.491083 2.897394 4.108248 4.776467 6 7 8 9 10 6 C 0.000000 7 H 2.149362 0.000000 8 H 3.421230 4.986860 0.000000 9 H 2.166374 4.305069 2.487149 0.000000 10 H 1.087834 2.491771 4.306660 2.475123 0.000000 11 C 4.252477 4.628853 2.716996 4.634174 5.337636 12 H 4.917727 4.925075 3.660714 5.525421 5.997236 13 C 3.766618 2.749632 4.611168 5.334655 4.658558 14 H 4.085071 2.511282 5.541182 5.922172 4.796710 15 H 4.603743 3.677107 4.925850 5.999953 5.542195 16 H 4.852679 5.556582 2.447845 4.755907 5.917184 17 S 4.859909 4.844572 4.039512 5.514945 5.833333 18 O 4.837212 5.265107 3.809173 5.095413 5.708005 19 O 4.542241 3.858321 4.768974 5.787616 5.445905 11 12 13 14 15 11 C 0.000000 12 H 1.089553 0.000000 13 C 2.782048 2.667491 0.000000 14 H 3.859999 3.723562 1.092206 0.000000 15 H 2.705460 2.165860 1.094915 1.821840 0.000000 16 H 1.087937 1.780006 3.869367 4.944867 3.743017 17 S 2.093813 2.544397 2.872134 3.627756 3.121801 18 O 2.868545 3.657814 3.937920 4.615373 4.400640 19 O 2.699017 2.784108 1.666149 2.156426 2.114438 16 17 18 19 16 H 0.000000 17 S 2.651269 0.000000 18 O 3.070793 1.442070 0.000000 19 O 3.637020 1.573655 2.714407 0.000000 Symmetry turned off 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 0.8379242 0.7037857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9176130231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.396147665948E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-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=2.84D-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=6.29D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-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 -0.003805863 0.001151860 0.004318778 2 6 -0.001089044 -0.006065627 -0.007278535 3 6 0.001761012 -0.002842687 -0.007149610 4 6 -0.001440896 0.002018018 0.003066947 5 6 0.002744357 0.002794253 -0.000538803 6 6 0.000681165 -0.002472150 0.002426383 7 1 -0.000235838 -0.000017450 0.000182101 8 1 0.000066283 0.000057754 0.000039300 9 1 -0.000105832 -0.000042129 -0.000000459 10 1 -0.000131602 0.000240450 0.000032146 11 6 -0.020602459 0.000685456 -0.023315596 12 1 0.000781330 -0.000685007 0.000411276 13 6 -0.038197532 -0.019581303 -0.023540673 14 1 -0.001717501 -0.001147265 -0.001531750 15 1 0.001822654 0.000965607 0.000267493 16 1 -0.000808657 -0.000076762 -0.001429817 17 16 0.015110839 -0.007751889 0.032890055 18 8 0.005455465 0.003139773 0.001631547 19 8 0.039712118 0.029629099 0.019519216 ------------------------------------------------------------------- Cartesian Forces: Max 0.039712118 RMS 0.011742886 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= -0.0023312494 Current lowest Hessian eigenvalue = 0.0002842822 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007330 at pt 19 Maximum DWI gradient std dev = 0.002621519 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 2.65872 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951794 1.185613 -0.458400 2 6 0 0.803461 0.961983 0.342707 3 6 0 0.547772 -0.327163 0.860381 4 6 0 1.460306 -1.378366 0.576413 5 6 0 2.569273 -1.144670 -0.214823 6 6 0 2.821999 0.145855 -0.735700 7 1 0 2.130787 2.178393 -0.869176 8 1 0 1.256582 -2.375554 0.962997 9 1 0 3.256358 -1.956421 -0.453711 10 1 0 3.697045 0.304993 -1.362211 11 6 0 -0.760401 -0.607497 1.432107 12 1 0 -1.147119 0.103942 2.162964 13 6 0 -0.298947 1.929073 0.415771 14 1 0 -0.183823 2.854460 -0.156680 15 1 0 -0.749552 2.103151 1.400589 16 1 0 -0.918966 -1.620823 1.797980 17 16 0 -1.987904 -0.279557 -0.203379 18 8 0 -1.755390 -1.358833 -1.133388 19 8 0 -1.557190 1.243514 -0.343896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417904 0.000000 3 C 2.449277 1.412538 0.000000 4 C 2.808272 2.441987 1.420698 0.000000 5 C 2.422980 2.804803 2.431224 1.382200 0.000000 6 C 1.383925 2.429717 2.818391 2.428806 1.414439 7 H 1.089214 2.170278 3.431490 3.897411 3.415143 8 H 3.896870 3.424797 2.169987 1.088730 2.150696 9 H 3.402100 3.894620 3.423121 2.149675 1.089996 10 H 2.153664 3.422165 3.906080 3.405138 2.165616 11 C 3.761019 2.468952 1.454914 2.501598 3.753354 12 H 4.200574 2.802558 2.180649 3.393088 4.585246 13 C 2.526409 1.468300 2.450554 3.749658 4.251145 14 H 2.727077 2.192165 3.419412 4.599718 4.855509 15 H 3.405142 2.198461 2.807366 4.205200 4.916554 16 H 4.605279 3.428624 2.168862 2.685507 4.055355 17 S 4.211054 3.103441 2.750182 3.702109 4.638579 18 O 4.546761 3.756696 3.216211 3.642047 4.426324 19 O 3.511329 2.474542 2.889321 4.102013 4.769464 6 7 8 9 10 6 C 0.000000 7 H 2.151000 0.000000 8 H 3.419591 4.985933 0.000000 9 H 2.165121 4.305370 2.486330 0.000000 10 H 1.087909 2.491159 4.306713 2.476605 0.000000 11 C 4.254470 4.627749 2.722923 4.637915 5.339445 12 H 4.915069 4.923605 3.655900 5.521113 5.994431 13 C 3.774395 2.759866 4.609657 5.337908 4.665491 14 H 4.087392 2.514386 5.539088 5.921795 4.797315 15 H 4.598991 3.667950 4.926953 5.997155 5.535221 16 H 4.851340 5.554166 2.449454 4.755635 5.916344 17 S 4.857932 4.842357 4.034889 5.511517 5.831229 18 O 4.834742 5.261573 3.807957 5.092808 5.705237 19 O 4.531629 3.840716 4.766858 5.781167 5.433671 11 12 13 14 15 11 C 0.000000 12 H 1.090802 0.000000 13 C 2.771293 2.665179 0.000000 14 H 3.852510 3.724787 1.094210 0.000000 15 H 2.710853 2.176261 1.096912 1.819231 0.000000 16 H 1.088960 1.777662 3.859622 4.938551 3.748947 17 S 2.071019 2.540387 2.848503 3.616483 3.127863 18 O 2.852416 3.657272 3.915539 4.601698 4.406596 19 O 2.686131 2.784084 1.621808 2.125167 2.105821 16 17 18 19 16 H 0.000000 17 S 2.635727 0.000000 18 O 3.059601 1.443543 0.000000 19 O 3.633096 1.589026 2.726681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327976 0.8404773 0.7049196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2013023572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.456416023009E-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=5.55D-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=6.39D-06 Max=6.04D-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=7.92D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003529641 0.001192280 0.004128887 2 6 -0.002100629 -0.005436713 -0.007720082 3 6 0.000658475 -0.003388051 -0.007156278 4 6 -0.001151274 0.001638163 0.002961742 5 6 0.002692882 0.002557385 -0.000187072 6 6 0.000646346 -0.002004263 0.002567706 7 1 -0.000217920 0.000002470 0.000197623 8 1 0.000106969 0.000035291 0.000063621 9 1 -0.000081390 -0.000033188 0.000016270 10 1 -0.000126375 0.000251314 0.000053193 11 6 -0.019628808 0.000306279 -0.023174881 12 1 0.000626666 -0.000700302 0.000197999 13 6 -0.034962490 -0.018519695 -0.022317804 14 1 -0.001483165 -0.001024776 -0.001412602 15 1 0.001679568 0.000869246 0.000015324 16 1 -0.000887775 -0.000121306 -0.001520653 17 16 0.015134314 -0.007531071 0.033657897 18 8 0.005787451 0.003824005 0.001889833 19 8 0.036836798 0.028082933 0.017739278 ------------------------------------------------------------------- Cartesian Forces: Max 0.036836798 RMS 0.011203696 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 = 0.000007452 at pt 29 Maximum DWI gradient std dev = 0.002565490 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 = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 2.92461 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.949909 1.186276 -0.456178 2 6 0 0.802052 0.959066 0.338320 3 6 0 0.547849 -0.329150 0.856366 4 6 0 1.459743 -1.377569 0.578018 5 6 0 2.570746 -1.143313 -0.214817 6 6 0 2.822345 0.144881 -0.734230 7 1 0 2.129434 2.178493 -0.867807 8 1 0 1.257434 -2.375407 0.963526 9 1 0 3.255942 -1.956592 -0.453523 10 1 0 3.696263 0.306686 -1.361760 11 6 0 -0.770992 -0.607477 1.419325 12 1 0 -1.143613 0.099446 2.163815 13 6 0 -0.317167 1.919295 0.403813 14 1 0 -0.192727 2.848067 -0.165538 15 1 0 -0.739334 2.108708 1.400709 16 1 0 -0.925047 -1.621811 1.787679 17 16 0 -1.984766 -0.281089 -0.196302 18 8 0 -1.752903 -1.357078 -1.132545 19 8 0 -1.542677 1.254725 -0.337013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414365 0.000000 3 C 2.446438 1.411557 0.000000 4 C 2.807690 2.439237 1.417113 0.000000 5 C 2.422949 2.802542 2.429486 1.384843 0.000000 6 C 1.386708 2.427931 2.815676 2.428278 1.411573 7 H 1.089110 2.168799 3.429644 3.896726 3.414022 8 H 3.896238 3.423006 2.168447 1.088682 2.152054 9 H 3.403432 3.892256 3.420255 2.150738 1.089907 10 H 2.154880 3.419405 3.903445 3.406094 2.164432 11 C 3.760102 2.469230 1.460730 2.505398 3.758291 12 H 4.197076 2.803032 2.180404 3.387298 4.582445 13 C 2.533088 1.476136 2.451237 3.749276 4.254681 14 H 2.727070 2.193577 3.418691 4.597774 4.854928 15 H 3.395724 2.196865 2.810036 4.203199 4.913471 16 H 4.602784 3.427015 2.169732 2.685174 4.057033 17 S 4.207418 3.096798 2.743093 3.696821 4.636429 18 O 4.542790 3.749102 3.210274 3.639717 4.425140 19 O 3.495289 2.457893 2.881512 4.096435 4.762958 6 7 8 9 10 6 C 0.000000 7 H 2.152567 0.000000 8 H 3.418067 4.985195 0.000000 9 H 2.164023 4.305762 2.485452 0.000000 10 H 1.087983 2.490502 4.306794 2.478146 0.000000 11 C 4.256280 4.626562 2.729073 4.641538 5.341020 12 H 4.912184 4.921992 3.651112 5.516687 5.991413 13 C 3.781563 2.769487 4.608374 5.340846 4.671763 14 H 4.089167 2.516733 5.537367 5.921233 4.797271 15 H 4.593489 3.657987 4.928032 5.993920 5.527480 16 H 4.850172 5.551915 2.451603 4.755600 5.915621 17 S 4.855836 4.840156 4.030289 5.508040 5.829054 18 O 4.831918 5.257651 3.806919 5.090090 5.702111 19 O 4.521388 3.823544 4.765488 5.775195 5.421750 11 12 13 14 15 11 C 0.000000 12 H 1.092178 0.000000 13 C 2.760761 2.663169 0.000000 14 H 3.845382 3.726256 1.096477 0.000000 15 H 2.716433 2.186985 1.099047 1.816194 0.000000 16 H 1.090087 1.775380 3.850199 4.932662 3.755130 17 S 2.046955 2.534265 2.825370 3.606101 3.132518 18 O 2.835152 3.654954 3.893116 4.588300 4.410937 19 O 2.673577 2.783534 1.578718 2.095353 2.096264 16 17 18 19 16 H 0.000000 17 S 2.618534 0.000000 18 O 3.046824 1.445014 0.000000 19 O 3.629082 1.604359 2.738354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392592 0.8431322 0.7060484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5004269489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.511955069524E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=8.72D-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=6.49D-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=5.55D-07 Max=5.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.59D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003150721 0.001156657 0.003765461 2 6 -0.003008378 -0.004857354 -0.007922576 3 6 -0.000504639 -0.003748302 -0.007120722 4 6 -0.000818953 0.001177066 0.002741187 5 6 0.002547268 0.002249483 0.000238288 6 6 0.000592225 -0.001418443 0.002668961 7 1 -0.000190870 0.000024414 0.000216712 8 1 0.000147484 0.000013391 0.000095229 9 1 -0.000044674 -0.000015879 0.000042199 10 1 -0.000110313 0.000256250 0.000084827 11 6 -0.018060084 -0.000185491 -0.022333751 12 1 0.000451078 -0.000703966 -0.000009702 13 6 -0.029487087 -0.016060605 -0.019802209 14 1 -0.001162009 -0.000844536 -0.001249673 15 1 0.001469013 0.000740598 -0.000194812 16 1 -0.000932978 -0.000173294 -0.001565459 17 16 0.014614440 -0.007028957 0.033552708 18 8 0.006046119 0.004552577 0.002129527 19 8 0.031603078 0.024866389 0.014663803 ------------------------------------------------------------------- Cartesian Forces: Max 0.033552708 RMS 0.010134546 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 = 0.000007446 at pt 29 Maximum DWI gradient std dev = 0.002800302 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 3.19044 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.948016 1.186989 -0.453908 2 6 0 0.799903 0.956057 0.333216 3 6 0 0.547186 -0.331620 0.851764 4 6 0 1.459315 -1.376966 0.579688 5 6 0 2.572325 -1.141963 -0.214513 6 6 0 2.822709 0.144164 -0.732482 7 1 0 2.128117 2.178779 -0.866064 8 1 0 1.258715 -2.375398 0.964407 9 1 0 3.255796 -1.956619 -0.453060 10 1 0 3.695538 0.308651 -1.360952 11 6 0 -0.782012 -0.607808 1.405361 12 1 0 -1.140937 0.094260 2.163300 13 6 0 -0.333996 1.910045 0.392037 14 1 0 -0.200250 2.842255 -0.174334 15 1 0 -0.729314 2.114060 1.399406 16 1 0 -0.932232 -1.623370 1.775655 17 16 0 -1.981354 -0.282706 -0.188276 18 8 0 -1.749922 -1.354699 -1.131467 19 8 0 -1.529007 1.265727 -0.330856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411047 0.000000 3 C 2.444029 1.410982 0.000000 4 C 2.807315 2.436919 1.413773 0.000000 5 C 2.423033 2.800567 2.427919 1.387362 0.000000 6 C 1.389308 2.426237 2.813221 2.427853 1.408938 7 H 1.089016 2.167365 3.428174 3.896257 3.413088 8 H 3.895813 3.421624 2.167024 1.088630 2.153320 9 H 3.404786 3.890157 3.417566 2.151722 1.089818 10 H 2.155932 3.416729 3.901049 3.407064 2.163380 11 C 3.759152 2.469337 1.466123 2.509360 3.763096 12 H 4.193502 2.803349 2.179738 3.381367 4.579362 13 C 2.538899 1.482997 2.452120 3.749083 4.257858 14 H 2.726373 2.194460 3.418335 4.596143 4.854150 15 H 3.385605 2.194593 2.812599 4.201107 4.909912 16 H 4.600532 3.425547 2.170454 2.685247 4.058872 17 S 4.203631 3.088994 2.734518 3.691257 4.634113 18 O 4.538062 3.739853 3.202592 3.636997 4.423559 19 O 3.480090 2.441456 2.874140 4.091819 4.757250 6 7 8 9 10 6 C 0.000000 7 H 2.154057 0.000000 8 H 3.416680 4.984678 0.000000 9 H 2.163083 4.306246 2.484536 0.000000 10 H 1.088054 2.489799 4.306916 2.479736 0.000000 11 C 4.257915 4.625288 2.735577 4.645096 5.342363 12 H 4.909026 4.920262 3.646215 5.512051 5.988139 13 C 3.787831 2.777955 4.607533 5.343397 4.677027 14 H 4.090172 2.517932 5.536173 5.920400 4.796287 15 H 4.587189 3.647115 4.929171 5.990256 5.518912 16 H 4.849176 5.549842 2.454367 4.755818 5.915003 17 S 4.853596 4.837980 4.025679 5.504529 5.826833 18 O 4.828532 5.253102 3.806101 5.087215 5.698458 19 O 4.511833 3.807186 4.765174 5.769990 5.410449 11 12 13 14 15 11 C 0.000000 12 H 1.093708 0.000000 13 C 2.750841 2.661880 0.000000 14 H 3.838856 3.728391 1.098944 0.000000 15 H 2.722385 2.198309 1.101222 1.812963 0.000000 16 H 1.091353 1.773155 3.841524 4.927480 3.761798 17 S 2.020839 2.525532 2.803339 3.596930 3.135733 18 O 2.816060 3.650457 3.870977 4.575151 4.413530 19 O 2.661312 2.782758 1.538106 2.067737 2.086380 16 17 18 19 16 H 0.000000 17 S 2.599050 0.000000 18 O 3.031858 1.446493 0.000000 19 O 3.624970 1.619441 2.748893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461510 0.8459298 0.7071685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8160936289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.560097382298E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=6.37D-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=6.84D-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=4.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-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 -0.002677283 0.001035223 0.003236267 2 6 -0.003665888 -0.004370778 -0.007847404 3 6 -0.001626374 -0.003919010 -0.007069884 4 6 -0.000481003 0.000665879 0.002407750 5 6 0.002324823 0.001902692 0.000718110 6 6 0.000537922 -0.000772068 0.002724321 7 1 -0.000154514 0.000046751 0.000239007 8 1 0.000184070 -0.000005858 0.000132789 9 1 0.000005055 0.000010511 0.000080031 10 1 -0.000080892 0.000253555 0.000127680 11 6 -0.015921589 -0.000784276 -0.020714568 12 1 0.000275475 -0.000700843 -0.000185123 13 6 -0.022084332 -0.012252662 -0.016112693 14 1 -0.000775449 -0.000617443 -0.001050570 15 1 0.001213790 0.000599580 -0.000332525 16 1 -0.000928485 -0.000232995 -0.001550970 17 16 0.013385349 -0.006304703 0.032458563 18 8 0.006239705 0.005271943 0.002313177 19 8 0.024229620 0.020174503 0.010426041 ------------------------------------------------------------------- Cartesian Forces: Max 0.032458563 RMS 0.008626088 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 = 0.000007032 at pt 29 Maximum DWI gradient std dev = 0.003442602 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 3.45614 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.946095 1.187736 -0.451591 2 6 0 0.796855 0.952699 0.327086 3 6 0 0.545513 -0.334745 0.846115 4 6 0 1.459047 -1.376642 0.581439 5 6 0 2.574078 -1.140576 -0.213736 6 6 0 2.823126 0.143795 -0.730296 7 1 0 2.126880 2.179338 -0.863687 8 1 0 1.260612 -2.375554 0.965872 9 1 0 3.256159 -1.956353 -0.452046 10 1 0 3.695005 0.311011 -1.359485 11 6 0 -0.793707 -0.608740 1.389725 12 1 0 -1.139202 0.087893 2.161277 13 6 0 -0.348386 1.902065 0.380763 14 1 0 -0.205711 2.837357 -0.183180 15 1 0 -0.719416 2.119352 1.396768 16 1 0 -0.940765 -1.625885 1.761243 17 16 0 -1.977634 -0.284458 -0.178837 18 8 0 -1.746130 -1.351341 -1.130054 19 8 0 -1.516991 1.276199 -0.326023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407953 0.000000 3 C 2.442052 1.410701 0.000000 4 C 2.807205 2.434959 1.410726 0.000000 5 C 2.423216 2.798716 2.426463 1.389721 0.000000 6 C 1.391644 2.424491 2.810977 2.427569 1.406580 7 H 1.088936 2.165999 3.427063 3.896073 3.412367 8 H 3.895654 3.420583 2.165781 1.088573 2.154493 9 H 3.406107 3.888163 3.415031 2.152619 1.089733 10 H 2.156758 3.414024 3.898842 3.408059 2.162480 11 C 3.758229 2.469247 1.471087 2.513543 3.767747 12 H 4.189963 2.803652 2.178656 3.375152 4.575836 13 C 2.543171 1.488540 2.453350 3.749267 4.260503 14 H 2.724621 2.194867 3.418481 4.594980 4.853051 15 H 3.374802 2.191889 2.815290 4.199100 4.905911 16 H 4.598593 3.424211 2.171065 2.685732 4.060811 17 S 4.199690 3.079660 2.723844 3.685330 4.631656 18 O 4.532080 3.728087 3.192231 3.633594 4.421342 19 O 3.466491 2.425920 2.867573 4.088747 4.752921 6 7 8 9 10 6 C 0.000000 7 H 2.155455 0.000000 8 H 3.415488 4.984450 0.000000 9 H 2.162305 4.306815 2.483633 0.000000 10 H 1.088123 2.489071 4.307109 2.481325 0.000000 11 C 4.259376 4.623968 2.742537 4.648613 5.343466 12 H 4.905545 4.918521 3.640971 5.507050 5.984572 13 C 3.792684 2.784327 4.607521 5.345438 4.680696 14 H 4.090044 2.517352 5.535780 5.919163 4.793923 15 H 4.580048 3.635198 4.930554 5.986209 5.509459 16 H 4.848341 5.548011 2.457779 4.756262 5.914462 17 S 4.851268 4.835943 4.021104 5.501133 5.824718 18 O 4.824245 5.247556 3.805577 5.084155 5.694032 19 O 4.503597 3.792432 4.766484 5.766129 5.400419 11 12 13 14 15 11 C 0.000000 12 H 1.095426 0.000000 13 C 2.742345 2.662113 0.000000 14 H 3.833452 3.731948 1.101435 0.000000 15 H 2.729113 2.210774 1.103243 1.809879 0.000000 16 H 1.092811 1.771000 3.834458 4.923577 3.769435 17 S 1.991790 2.513513 2.783610 3.589632 3.137507 18 O 2.794253 3.643160 3.849793 4.562307 4.414146 19 O 2.649515 2.782348 1.502296 2.043789 2.077269 16 17 18 19 16 H 0.000000 17 S 2.576516 0.000000 18 O 3.013899 1.447980 0.000000 19 O 3.620885 1.633863 2.757342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536189 0.8488988 0.7082532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1449742007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.599018823906E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=9.78D-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=6.19D-06 Max=8.39D-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 -0.002109848 0.000821926 0.002549381 2 6 -0.003940020 -0.003958195 -0.007441681 3 6 -0.002579581 -0.003904697 -0.006995622 4 6 -0.000181744 0.000139360 0.001955548 5 6 0.002051990 0.001548010 0.001225283 6 6 0.000516984 -0.000142987 0.002718396 7 1 -0.000108421 0.000066600 0.000261249 8 1 0.000211530 -0.000020678 0.000171979 9 1 0.000068522 0.000045535 0.000133764 10 1 -0.000034430 0.000240156 0.000181539 11 6 -0.013185943 -0.001480481 -0.018152007 12 1 0.000126935 -0.000695327 -0.000296487 13 6 -0.013671828 -0.007548005 -0.011714197 14 1 -0.000368875 -0.000371410 -0.000828870 15 1 0.000936968 0.000467138 -0.000384402 16 1 -0.000853708 -0.000300488 -0.001458591 17 16 0.011221993 -0.005375818 0.030154599 18 8 0.006364310 0.005900638 0.002379979 19 8 0.015535167 0.014568722 0.005540140 ------------------------------------------------------------------- Cartesian Forces: Max 0.030154599 RMS 0.006896202 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 = 0.000005829 at pt 33 Maximum DWI gradient std dev = 0.004460729 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.72147 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.944212 1.188450 -0.449337 2 6 0 0.792784 0.948719 0.319637 3 6 0 0.542471 -0.338751 0.838798 4 6 0 1.458968 -1.376760 0.583198 5 6 0 2.576098 -1.139114 -0.212185 6 6 0 2.823697 0.143914 -0.727466 7 1 0 2.125888 2.180280 -0.860329 8 1 0 1.263357 -2.375919 0.968250 9 1 0 3.257517 -1.955523 -0.449910 10 1 0 3.695014 0.313864 -1.356819 11 6 0 -0.805921 -0.610742 1.372396 12 1 0 -1.138411 0.079605 2.157863 13 6 0 -0.358697 1.896539 0.370540 14 1 0 -0.208073 2.833911 -0.192071 15 1 0 -0.709757 2.124778 1.392899 16 1 0 -0.950491 -1.630023 1.743997 17 16 0 -1.973809 -0.286353 -0.167594 18 8 0 -1.741070 -1.346496 -1.128219 19 8 0 -1.508026 1.285537 -0.323440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405197 0.000000 3 C 2.440597 1.410590 0.000000 4 C 2.807470 2.433335 1.408106 0.000000 5 C 2.423442 2.796800 2.425033 1.391793 0.000000 6 C 1.393523 2.422549 2.808940 2.427504 1.404628 7 H 1.088874 2.164770 3.426334 3.896291 3.411913 8 H 3.895875 3.419847 2.164830 1.088507 2.155551 9 H 3.407247 3.886095 3.412652 2.153382 1.089664 10 H 2.157251 3.411229 3.896815 3.409072 2.161782 11 C 3.757530 2.469023 1.475420 2.517805 3.772019 12 H 4.186836 2.804273 2.177227 3.368523 4.571650 13 C 2.544991 1.492267 2.455176 3.750149 4.262368 14 H 2.721408 2.194882 3.419327 4.594543 4.851489 15 H 3.363643 2.189209 2.818524 4.197589 4.901646 16 H 4.597152 3.423116 2.171567 2.686465 4.062570 17 S 4.195868 3.068686 2.710578 3.679217 4.629346 18 O 4.524172 3.712777 3.177934 3.629064 4.418151 19 O 3.455897 2.412617 2.862455 4.088139 4.750935 6 7 8 9 10 6 C 0.000000 7 H 2.156705 0.000000 8 H 3.414626 4.984637 0.000000 9 H 2.161682 4.307422 2.482858 0.000000 10 H 1.088191 2.488406 4.307416 2.482741 0.000000 11 C 4.260640 4.622809 2.749745 4.651963 5.344335 12 H 4.901792 4.917110 3.635006 5.501491 5.980791 13 C 3.795385 2.787241 4.608927 5.346823 4.682008 14 H 4.088321 2.514196 5.536586 5.917387 4.789714 15 H 4.572206 3.622292 4.932523 5.981978 5.499306 16 H 4.847626 5.546624 2.461558 4.756733 5.913922 17 S 4.849190 4.834426 4.016923 5.498418 5.823235 18 O 4.818612 5.240542 3.805453 5.081032 5.688590 19 O 4.497818 3.780761 4.770251 5.764622 5.392926 11 12 13 14 15 11 C 0.000000 12 H 1.097309 0.000000 13 C 2.736819 2.665281 0.000000 14 H 3.830223 3.738171 1.103579 0.000000 15 H 2.737286 2.225230 1.104786 1.807398 0.000000 16 H 1.094497 1.769019 3.830567 4.922017 3.778856 17 S 1.959786 2.497912 2.768247 3.585313 3.137916 18 O 2.769280 3.632533 3.830732 4.549973 4.412412 19 O 2.639069 2.783478 1.475090 2.025980 2.070598 16 17 18 19 16 H 0.000000 17 S 2.550845 0.000000 18 O 2.992495 1.449438 0.000000 19 O 3.617407 1.646839 2.762169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616395 0.8519708 0.7092192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4705024812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.628623616186E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.82D-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=4.80D-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=5.71D-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 -0.001480909 0.000532445 0.001756786 2 6 -0.003759380 -0.003539294 -0.006685408 3 6 -0.003162342 -0.003708451 -0.006828327 4 6 0.000022595 -0.000344062 0.001386260 5 6 0.001786862 0.001220344 0.001700223 6 6 0.000582144 0.000347170 0.002631877 7 1 -0.000054953 0.000078005 0.000273348 8 1 0.000221808 -0.000029832 0.000200698 9 1 0.000143059 0.000084455 0.000205631 10 1 0.000031007 0.000212775 0.000242242 11 6 -0.009890436 -0.002227035 -0.014504996 12 1 0.000044362 -0.000688684 -0.000304362 13 6 -0.006219966 -0.003126896 -0.007671632 14 1 -0.000029890 -0.000162766 -0.000618091 15 1 0.000668434 0.000363627 -0.000366077 16 1 -0.000689576 -0.000371084 -0.001270358 17 16 0.007971829 -0.004208801 0.026418247 18 8 0.006388039 0.006317054 0.002242012 19 8 0.007427311 0.009251031 0.001191927 ------------------------------------------------------------------- Cartesian Forces: Max 0.026418247 RMS 0.005291754 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 = 0.000003851 at pt 33 Maximum DWI gradient std dev = 0.004966790 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 = 0.26469 NET REACTION COORDINATE UP TO THIS POINT = 3.98616 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.942563 1.188978 -0.447436 2 6 0 0.787849 0.944054 0.310917 3 6 0 0.537962 -0.343710 0.829409 4 6 0 1.459070 -1.377528 0.584685 5 6 0 2.578498 -1.137585 -0.209525 6 6 0 2.824648 0.144583 -0.723857 7 1 0 2.125454 2.181607 -0.855848 8 1 0 1.266998 -2.376543 0.971676 9 1 0 3.260602 -1.953806 -0.445739 10 1 0 3.696234 0.317115 -1.352245 11 6 0 -0.817429 -0.614427 1.354963 12 1 0 -1.137899 0.068684 2.154219 13 6 0 -0.363948 1.894301 0.361656 14 1 0 -0.206795 2.832218 -0.201005 15 1 0 -0.700813 2.130504 1.387872 16 1 0 -0.960026 -1.636574 1.724820 17 16 0 -1.970642 -0.288201 -0.154865 18 8 0 -1.734353 -1.339737 -1.126053 19 8 0 -1.503319 1.293158 -0.323696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403015 0.000000 3 C 2.439748 1.410537 0.000000 4 C 2.808201 2.432124 1.406098 0.000000 5 C 2.423615 2.794728 2.423512 1.393363 0.000000 6 C 1.394719 2.420425 2.807133 2.427736 1.403239 7 H 1.088835 2.163808 3.425996 3.897005 3.411747 8 H 3.896564 3.419437 2.164288 1.088432 2.156452 9 H 3.407979 3.883893 3.410451 2.153923 1.089624 10 H 2.157356 3.408498 3.894995 3.410046 2.161318 11 C 3.757455 2.468970 1.478708 2.521527 3.775398 12 H 4.184844 2.805805 2.175707 3.361431 4.566616 13 C 2.544033 1.494049 2.457830 3.752067 4.263399 14 H 2.716745 2.194662 3.420955 4.595038 4.849460 15 H 3.352948 2.187146 2.822796 4.197201 4.897546 16 H 4.596462 3.422547 2.171917 2.686827 4.063475 17 S 4.192950 3.056907 2.695361 3.673757 4.628078 18 O 4.513827 3.693520 3.159006 3.622983 4.413793 19 O 3.449677 2.402927 2.859338 4.090656 4.752133 6 7 8 9 10 6 C 0.000000 7 H 2.157722 0.000000 8 H 3.414261 4.985331 0.000000 9 H 2.161167 4.307946 2.482383 0.000000 10 H 1.088256 2.487989 4.307853 2.483670 0.000000 11 C 4.261726 4.622342 2.756228 4.654760 5.345081 12 H 4.898046 4.916749 3.627819 5.495185 5.977111 13 C 3.795655 2.786033 4.612182 5.347633 4.680817 14 H 4.084899 2.508285 5.538811 5.915130 4.783798 15 H 4.564225 3.608971 4.935481 5.978003 5.489138 16 H 4.846884 5.546038 2.464632 4.756643 5.913204 17 S 4.848284 4.834183 4.014047 5.497705 5.823539 18 O 4.811388 5.231729 3.805724 5.078334 5.682217 19 O 4.495625 3.773661 4.776960 5.766508 5.389427 11 12 13 14 15 11 C 0.000000 12 H 1.099160 0.000000 13 C 2.736059 2.673044 0.000000 14 H 3.830570 3.748487 1.104976 0.000000 15 H 2.747604 2.242641 1.105617 1.805820 0.000000 16 H 1.096318 1.767464 3.831528 4.924049 3.790990 17 S 1.927668 2.480463 2.758909 3.584731 3.137298 18 O 2.742675 3.619337 3.814485 4.538100 4.408016 19 O 2.631962 2.787998 1.459194 2.016118 2.067518 16 17 18 19 16 H 0.000000 17 S 2.524415 0.000000 18 O 2.969036 1.450782 0.000000 19 O 3.615926 1.657586 2.762117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697757 0.8548583 0.7099193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7591618429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.650718107494E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.93D-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=4.72D-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 -0.000905368 0.000224437 0.001003738 2 6 -0.003232928 -0.003035452 -0.005715555 3 6 -0.003163276 -0.003342425 -0.006419289 4 6 0.000103398 -0.000698114 0.000747602 5 6 0.001629204 0.000945257 0.002040013 6 6 0.000771304 0.000577153 0.002475335 7 1 -0.000005429 0.000072374 0.000258815 8 1 0.000206830 -0.000034085 0.000197494 9 1 0.000216319 0.000115445 0.000285963 10 1 0.000106392 0.000174507 0.000298331 11 6 -0.006409485 -0.002874363 -0.010088237 12 1 0.000059681 -0.000675389 -0.000194546 13 6 -0.001839193 -0.000438766 -0.005142160 14 1 0.000147372 -0.000049974 -0.000472645 15 1 0.000449222 0.000295383 -0.000326277 16 1 -0.000451428 -0.000425187 -0.001001549 17 16 0.003981915 -0.002799835 0.021494426 18 8 0.006239944 0.006427397 0.001846691 19 8 0.002095525 0.005541638 -0.001288149 ------------------------------------------------------------------- Cartesian Forces: Max 0.021494426 RMS 0.004023246 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 = 0.000002009 at pt 33 Maximum DWI gradient std dev = 0.004004638 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 = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 4.25065 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941313 1.189138 -0.446175 2 6 0 0.782436 0.938911 0.301229 3 6 0 0.532538 -0.349429 0.818170 4 6 0 1.459295 -1.379044 0.585463 5 6 0 2.581535 -1.136041 -0.205588 6 6 0 2.826351 0.145645 -0.719414 7 1 0 2.125781 2.183042 -0.850692 8 1 0 1.271182 -2.377496 0.975612 9 1 0 3.266120 -1.951090 -0.438620 10 1 0 3.699435 0.320551 -1.345161 11 6 0 -0.826451 -0.620200 1.340206 12 1 0 -1.135943 0.054781 2.152664 13 6 0 -0.365647 1.894472 0.353254 14 1 0 -0.203068 2.831535 -0.210665 15 1 0 -0.692888 2.136639 1.381515 16 1 0 -0.967088 -1.645967 1.705875 17 16 0 -1.969238 -0.289609 -0.141681 18 8 0 -1.725883 -1.330881 -1.123907 19 8 0 -1.502454 1.299236 -0.326104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401507 0.000000 3 C 2.439345 1.410495 0.000000 4 C 2.809302 2.431427 1.404684 0.000000 5 C 2.423680 2.792677 2.421823 1.394359 0.000000 6 C 1.395289 2.418382 2.805502 2.428214 1.402380 7 H 1.088810 2.163184 3.425921 3.898102 3.411771 8 H 3.897619 3.419388 2.164125 1.088351 2.157190 9 H 3.408255 3.881774 3.408417 2.154205 1.089617 10 H 2.157224 3.406150 3.893342 3.410888 2.161015 11 C 3.758374 2.469578 1.480774 2.523909 3.777558 12 H 4.184523 2.808856 2.174417 3.353689 4.560598 13 C 2.541387 1.494623 2.461296 3.755029 4.264059 14 H 2.711328 2.194374 3.423178 4.596329 4.847236 15 H 3.343235 2.185898 2.828350 4.198287 4.893994 16 H 4.596513 3.422785 2.172075 2.685871 4.062812 17 S 4.191875 3.045839 2.680257 3.670210 4.629262 18 O 4.500905 3.670781 3.136141 3.615194 4.408529 19 O 3.447618 2.396686 2.858086 4.095863 4.756476 6 7 8 9 10 6 C 0.000000 7 H 2.158476 0.000000 8 H 3.414367 4.986405 0.000000 9 H 2.160680 4.308274 2.482267 0.000000 10 H 1.088314 2.487923 4.308347 2.483935 0.000000 11 C 4.262806 4.623189 2.760631 4.656675 5.346013 12 H 4.894575 4.918179 3.618794 5.487843 5.973801 13 C 3.794452 2.782081 4.616952 5.348377 4.678327 14 H 4.080467 2.500743 5.542081 5.912760 4.777202 15 H 4.556644 3.595803 4.939609 5.974627 5.479548 16 H 4.845831 5.546457 2.465415 4.755208 5.912060 17 S 4.849835 4.835895 4.013469 5.500696 5.827050 18 O 4.802768 5.220883 3.806019 5.076847 5.675409 19 O 4.497112 3.770994 4.786008 5.772051 5.390358 11 12 13 14 15 11 C 0.000000 12 H 1.100669 0.000000 13 C 2.740436 2.686204 0.000000 14 H 3.835137 3.763767 1.105678 0.000000 15 H 2.760382 2.263869 1.105917 1.804949 0.000000 16 H 1.098039 1.766543 3.837450 4.929997 3.806377 17 S 1.900327 2.465158 2.754392 3.586873 3.136220 18 O 2.717701 3.606106 3.799362 4.525338 4.400899 19 O 2.630172 2.797729 1.451952 2.012379 2.067028 16 17 18 19 16 H 0.000000 17 S 2.501495 0.000000 18 O 2.946645 1.451976 0.000000 19 O 3.617980 1.666231 2.757521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775570 0.8571677 0.7102376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9858281170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000217 -0.000119 -0.000150 Rot= 1.000000 -0.000040 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) = -0.667471346808E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-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=6.84D-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=4.62D-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 -0.000496753 -0.000048299 0.000423084 2 6 -0.002607354 -0.002491353 -0.004781941 3 6 -0.002627855 -0.002853860 -0.005641597 4 6 0.000127166 -0.000874152 0.000132115 5 6 0.001640675 0.000709919 0.002173957 6 6 0.001047557 0.000569867 0.002308408 7 1 0.000024054 0.000047737 0.000208949 8 1 0.000168090 -0.000037686 0.000148892 9 1 0.000270268 0.000128523 0.000349679 10 1 0.000171526 0.000138476 0.000338275 11 6 -0.003414012 -0.003195703 -0.005870397 12 1 0.000146732 -0.000644801 -0.000031586 13 6 -0.000361514 0.000373604 -0.004048005 14 1 0.000167632 -0.000030339 -0.000411799 15 1 0.000302888 0.000244739 -0.000301980 16 1 -0.000210221 -0.000433370 -0.000718935 17 16 0.000237475 -0.001333556 0.016360310 18 8 0.005840879 0.006290820 0.001278138 19 8 -0.000427232 0.003439432 -0.001915566 ------------------------------------------------------------------- Cartesian Forces: Max 0.016360310 RMS 0.003061465 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 = 0.000001028 at pt 33 Maximum DWI gradient std dev = 0.003717098 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 = 0.26467 NET REACTION COORDINATE UP TO THIS POINT = 4.51532 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940466 1.188758 -0.445714 2 6 0 0.776908 0.933533 0.290839 3 6 0 0.527170 -0.355537 0.806022 4 6 0 1.459670 -1.381218 0.585142 5 6 0 2.585622 -1.134585 -0.200466 6 6 0 2.829215 0.146842 -0.714074 7 1 0 2.126661 2.184057 -0.845927 8 1 0 1.275272 -2.378910 0.978769 9 1 0 3.274386 -1.947603 -0.428279 10 1 0 3.705114 0.324112 -1.335288 11 6 0 -0.831962 -0.627793 1.330054 12 1 0 -1.130922 0.038328 2.154940 13 6 0 -0.366177 1.895269 0.344217 14 1 0 -0.198988 2.830479 -0.222159 15 1 0 -0.685845 2.143038 1.373621 16 1 0 -0.970267 -1.657710 1.689045 17 16 0 -1.970299 -0.290205 -0.129044 18 8 0 -1.715996 -1.319916 -1.122222 19 8 0 -1.504384 1.304125 -0.329334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400541 0.000000 3 C 2.439076 1.410491 0.000000 4 C 2.810445 2.431224 1.403697 0.000000 5 C 2.423695 2.791046 2.420157 1.394910 0.000000 6 C 1.395522 2.416754 2.804013 2.428700 1.401851 7 H 1.088788 2.162841 3.425908 3.899233 3.411840 8 H 3.898703 3.419633 2.164148 1.088271 2.157767 9 H 3.408285 3.880138 3.406665 2.154300 1.089629 10 H 2.157067 3.404420 3.891846 3.411484 2.160760 11 C 3.760261 2.471066 1.481881 2.524702 3.778784 12 H 4.185728 2.813553 2.173472 3.345227 4.553720 13 C 2.538454 1.494801 2.465251 3.758607 4.264952 14 H 2.706010 2.194071 3.425662 4.597964 4.845231 15 H 3.334387 2.185170 2.834864 4.200633 4.891121 16 H 4.596948 3.423761 2.172027 2.683215 4.060573 17 S 4.193053 3.036607 2.667578 3.669477 4.634058 18 O 4.485624 3.645456 3.111262 3.606065 4.403169 19 O 3.448745 2.392958 2.858448 4.102797 4.763619 6 7 8 9 10 6 C 0.000000 7 H 2.158985 0.000000 8 H 3.414657 4.987489 0.000000 9 H 2.160221 4.308401 2.482391 0.000000 10 H 1.088361 2.488048 4.308750 2.483723 0.000000 11 C 4.264122 4.625456 2.762290 4.657867 5.347451 12 H 4.891391 4.921504 3.607795 5.479387 5.970814 13 C 3.793087 2.777423 4.622295 5.349590 4.675968 14 H 4.076016 2.493108 5.545575 5.910743 4.771053 15 H 4.549607 3.583052 4.944684 5.971903 5.470576 16 H 4.844322 5.547631 2.463141 4.752281 5.910448 17 S 4.854751 4.839522 4.015429 5.508469 5.834615 18 O 4.793424 5.207704 3.805695 5.077347 5.668921 19 O 4.501934 3.771689 4.796078 5.781017 5.395483 11 12 13 14 15 11 C 0.000000 12 H 1.101604 0.000000 13 C 2.748576 2.704031 0.000000 14 H 3.843133 3.783545 1.106053 0.000000 15 H 2.775023 2.288747 1.106006 1.804472 0.000000 16 H 1.099423 1.766186 3.846705 4.938766 3.824405 17 S 1.881155 2.455416 2.751996 3.589552 3.135043 18 O 2.697074 3.595404 3.782839 4.509679 4.391184 19 O 2.634013 2.813065 1.448668 2.011294 2.067327 16 17 18 19 16 H 0.000000 17 S 2.485071 0.000000 18 O 2.928043 1.453058 0.000000 19 O 3.623754 1.673045 2.749371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849663 0.8585759 0.7101310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1458094062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000346 -0.000174 -0.000071 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) = -0.680551397451E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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 -0.000255914 -0.000277612 0.000018753 2 6 -0.002041133 -0.002035694 -0.004013545 3 6 -0.001878305 -0.002337138 -0.004582769 4 6 0.000186594 -0.000898001 -0.000356299 5 6 0.001764589 0.000502432 0.002126018 6 6 0.001328227 0.000467368 0.002179574 7 1 0.000027690 0.000013875 0.000134158 8 1 0.000120162 -0.000045458 0.000069691 9 1 0.000293948 0.000125447 0.000374946 10 1 0.000212893 0.000115476 0.000359143 11 6 -0.001406222 -0.003061593 -0.002846689 12 1 0.000228772 -0.000583497 0.000087043 13 6 -0.000181888 0.000241640 -0.003577149 14 1 0.000114364 -0.000058411 -0.000396026 15 1 0.000217409 0.000197180 -0.000287321 16 1 -0.000042999 -0.000385717 -0.000491899 17 16 -0.002300541 -0.000176118 0.012116573 18 8 0.005172838 0.006038663 0.000706489 19 8 -0.001560483 0.002157157 -0.001620690 ------------------------------------------------------------------- Cartesian Forces: Max 0.012116573 RMS 0.002404898 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 = 0.000000382 at pt 33 Maximum DWI gradient std dev = 0.003719268 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 = 0.26471 NET REACTION COORDINATE UP TO THIS POINT = 4.78002 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939951 1.187713 -0.446118 2 6 0 0.771637 0.928093 0.280150 3 6 0 0.522707 -0.361582 0.794326 4 6 0 1.460350 -1.383795 0.583649 5 6 0 2.590974 -1.133337 -0.194526 6 6 0 2.833438 0.148007 -0.707884 7 1 0 2.127514 2.184151 -0.842797 8 1 0 1.278715 -2.380907 0.979850 9 1 0 3.284942 -1.943806 -0.415570 10 1 0 3.713191 0.327886 -1.322934 11 6 0 -0.834303 -0.636089 1.324300 12 1 0 -1.122956 0.021050 2.160489 13 6 0 -0.366836 1.895448 0.334296 14 1 0 -0.196031 2.828067 -0.235814 15 1 0 -0.679420 2.149260 1.364461 16 1 0 -0.970120 -1.670168 1.675131 17 16 0 -1.973564 -0.289962 -0.117521 18 8 0 -1.705617 -1.307191 -1.121332 19 8 0 -1.508535 1.307804 -0.332258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399937 0.000000 3 C 2.438770 1.410534 0.000000 4 C 2.811244 2.431309 1.403024 0.000000 5 C 2.423717 2.790125 2.418917 1.395205 0.000000 6 C 1.395647 2.415733 2.802819 2.428960 1.401488 7 H 1.088771 2.162659 3.425833 3.900012 3.411858 8 H 3.899445 3.419969 2.164171 1.088209 2.158151 9 H 3.408276 3.879243 3.405469 2.154341 1.089638 10 H 2.156964 3.403361 3.890674 3.411775 2.160520 11 C 3.762595 2.473046 1.482466 2.524492 3.779764 12 H 4.187708 2.819199 2.172790 3.336687 4.546645 13 C 2.535981 1.494934 2.469231 3.762209 4.266361 14 H 2.701371 2.193741 3.428066 4.599445 4.843740 15 H 3.326239 2.184616 2.841565 4.203660 4.888902 16 H 4.597357 3.425003 2.171807 2.679650 4.057732 17 S 4.196081 3.029509 2.658564 3.671494 4.642437 18 O 4.468851 3.619037 3.086965 3.596689 4.398851 19 O 3.452455 2.391320 2.860418 4.110702 4.773271 6 7 8 9 10 6 C 0.000000 7 H 2.159262 0.000000 8 H 3.414823 4.988211 0.000000 9 H 2.159857 4.308386 2.482580 0.000000 10 H 1.088397 2.488097 4.308950 2.483403 0.000000 11 C 4.265783 4.628436 2.761862 4.658911 5.349468 12 H 4.888428 4.925879 3.596015 5.470494 5.967973 13 C 3.792288 2.773208 4.627287 5.351416 4.674429 14 H 4.072254 2.486346 5.548524 5.909336 4.766000 15 H 4.543104 3.571006 4.950215 5.969745 5.462099 16 H 4.842682 5.548970 2.458825 4.748837 5.908808 17 S 4.862881 4.844182 4.019153 5.520500 5.845848 18 O 4.784512 5.192296 3.804480 5.080261 5.663709 19 O 4.509873 3.774849 4.805932 5.792869 5.404453 11 12 13 14 15 11 C 0.000000 12 H 1.101981 0.000000 13 C 2.758135 2.723979 0.000000 14 H 3.852495 3.805364 1.106335 0.000000 15 H 2.789941 2.315095 1.106060 1.804251 0.000000 16 H 1.100385 1.766111 3.856864 4.948236 3.843052 17 S 1.869910 2.451446 2.749860 3.591061 3.133829 18 O 2.681545 3.588045 3.764051 4.490362 4.379418 19 O 2.641494 2.831641 1.446753 2.010763 2.067446 16 17 18 19 16 H 0.000000 17 S 2.474968 0.000000 18 O 2.914260 1.454025 0.000000 19 O 3.631504 1.677862 2.738554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923294 0.8589613 0.7096278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2489816840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000437 -0.000220 -0.000029 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) = -0.691269917136E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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=9.91D-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 -0.000122741 -0.000458223 -0.000258057 2 6 -0.001582140 -0.001719509 -0.003410152 3 6 -0.001220530 -0.001892471 -0.003539333 4 6 0.000289416 -0.000837759 -0.000643255 5 6 0.001878261 0.000345499 0.001984413 6 6 0.001546072 0.000375623 0.002083830 7 1 0.000014934 -0.000016466 0.000056668 8 1 0.000081151 -0.000055943 -0.000005370 9 1 0.000290493 0.000113782 0.000364080 10 1 0.000231385 0.000104184 0.000364541 11 6 -0.000372686 -0.002593650 -0.001249288 12 1 0.000257753 -0.000489227 0.000126538 13 6 -0.000277797 -0.000088949 -0.003257046 14 1 0.000055992 -0.000093311 -0.000385751 15 1 0.000171802 0.000155542 -0.000271774 16 1 0.000031819 -0.000307489 -0.000339350 17 16 -0.003429300 0.000425890 0.009198203 18 8 0.004328174 0.005728118 0.000237548 19 8 -0.002172056 0.001304358 -0.001056445 ------------------------------------------------------------------- Cartesian Forces: Max 0.009198203 RMS 0.001994303 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 = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003870414 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 = 0.26510 NET REACTION COORDINATE UP TO THIS POINT = 5.04512 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939683 1.186006 -0.447354 2 6 0 0.766835 0.922629 0.269455 3 6 0 0.519409 -0.367339 0.783801 4 6 0 1.461469 -1.386538 0.581298 5 6 0 2.597478 -1.132302 -0.188099 6 6 0 2.838951 0.149116 -0.700960 7 1 0 2.127865 2.183148 -0.841953 8 1 0 1.281468 -2.383476 0.978586 9 1 0 3.296954 -1.940036 -0.401632 10 1 0 3.723230 0.331955 -1.308648 11 6 0 -0.834650 -0.643964 1.321240 12 1 0 -1.113392 0.004882 2.167280 13 6 0 -0.367895 1.894655 0.323728 14 1 0 -0.194513 2.824096 -0.251265 15 1 0 -0.673192 2.155112 1.354504 16 1 0 -0.968280 -1.681737 1.663905 17 16 0 -1.978164 -0.289231 -0.107057 18 8 0 -1.695713 -1.293212 -1.121371 19 8 0 -1.514559 1.310377 -0.334188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399555 0.000000 3 C 2.438402 1.410599 0.000000 4 C 2.811547 2.431463 1.402587 0.000000 5 C 2.423728 2.789865 2.418291 1.395395 0.000000 6 C 1.395757 2.415303 2.802055 2.428966 1.401201 7 H 1.088767 2.162531 3.425667 3.900306 3.411783 8 H 3.899712 3.420240 2.164135 1.088174 2.158350 9 H 3.408286 3.879009 3.404906 2.154418 1.089632 10 H 2.156912 3.402877 3.889965 3.411844 2.160322 11 C 3.764789 2.474918 1.482847 2.524102 3.781016 12 H 4.189586 2.824758 2.172234 3.328858 4.539995 13 C 2.534101 1.495123 2.472972 3.765520 4.268240 14 H 2.697514 2.193381 3.430205 4.600530 4.842756 15 H 3.318580 2.184039 2.847939 4.206888 4.887126 16 H 4.597566 3.426053 2.171507 2.676352 4.055421 17 S 4.200197 3.024134 2.652848 3.675458 4.653369 18 O 4.451621 3.592839 3.064912 3.588257 4.396406 19 O 3.458333 2.391547 2.863854 4.119249 4.785068 6 7 8 9 10 6 C 0.000000 7 H 2.159353 0.000000 8 H 3.414769 4.988467 0.000000 9 H 2.159611 4.308282 2.482705 0.000000 10 H 1.088423 2.487952 4.308968 2.483210 0.000000 11 C 4.267740 4.631248 2.760664 4.660283 5.351915 12 H 4.885552 4.930119 3.585052 5.461975 5.965062 13 C 3.792196 2.769632 4.631591 5.353701 4.673755 14 H 4.069354 2.480558 5.550663 5.908461 4.762094 15 H 4.536970 3.559653 4.955884 5.967940 5.453880 16 H 4.841448 5.550025 2.454275 4.746092 5.907732 17 S 4.873342 4.848939 4.023640 5.535233 5.859658 18 O 4.777052 5.175220 3.802907 5.085581 5.660493 19 O 4.520630 3.779790 4.815152 5.806927 5.416763 11 12 13 14 15 11 C 0.000000 12 H 1.102034 0.000000 13 C 2.767214 2.743300 0.000000 14 H 3.861345 3.826443 1.106589 0.000000 15 H 2.803926 2.340485 1.106139 1.804208 0.000000 16 H 1.101022 1.766104 3.866150 4.956725 3.860598 17 S 1.863731 2.450906 2.747344 3.590963 3.132719 18 O 2.670076 3.583206 3.743515 4.467988 4.366514 19 O 2.649937 2.850017 1.445363 2.010160 2.067161 16 17 18 19 16 H 0.000000 17 S 2.468855 0.000000 18 O 2.904802 1.454850 0.000000 19 O 3.639168 1.680852 2.726013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8000019 0.8584551 0.7088013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3131829959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000478 -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) = -0.700441907994E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=2.06D-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=2.14D-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 -0.000041841 -0.000576394 -0.000442470 2 6 -0.001227881 -0.001498548 -0.002943776 3 6 -0.000751044 -0.001552987 -0.002727390 4 6 0.000390707 -0.000748542 -0.000738871 5 6 0.001910170 0.000249443 0.001830298 6 6 0.001666845 0.000317920 0.001992934 7 1 -0.000000112 -0.000038144 -0.000006079 8 1 0.000057966 -0.000062054 -0.000053297 9 1 0.000272217 0.000099764 0.000336534 10 1 0.000233536 0.000097501 0.000359212 11 6 0.000068535 -0.002035713 -0.000582558 12 1 0.000245475 -0.000381570 0.000115791 13 6 -0.000343526 -0.000335017 -0.002964726 14 1 0.000015854 -0.000118150 -0.000369535 15 1 0.000151185 0.000126119 -0.000254704 16 1 0.000050599 -0.000230835 -0.000237813 17 16 -0.003635518 0.000552728 0.007283974 18 8 0.003437682 0.005351818 -0.000129906 19 8 -0.002500848 0.000782660 -0.000467615 ------------------------------------------------------------------- Cartesian Forces: Max 0.007283974 RMS 0.001712551 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 = 0.004240154 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 = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 5.31059 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939622 1.183745 -0.449331 2 6 0 0.762539 0.917136 0.258796 3 6 0 0.517130 -0.372793 0.774386 4 6 0 1.463069 -1.389310 0.578529 5 6 0 2.604879 -1.131400 -0.181300 6 6 0 2.845534 0.150198 -0.693417 7 1 0 2.127636 2.181158 -0.843359 8 1 0 1.283834 -2.386448 0.975623 9 1 0 3.309798 -1.936391 -0.387060 10 1 0 3.734755 0.336306 -1.292876 11 6 0 -0.833939 -0.650900 1.319400 12 1 0 -1.103318 -0.009083 2.173721 13 6 0 -0.369207 1.893050 0.312747 14 1 0 -0.194136 2.818794 -0.268125 15 1 0 -0.666640 2.160795 1.344080 16 1 0 -0.965890 -1.691669 1.654955 17 16 0 -1.983370 -0.288421 -0.097405 18 8 0 -1.686921 -1.278427 -1.122381 19 8 0 -1.522098 1.312170 -0.334750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399303 0.000000 3 C 2.437986 1.410665 0.000000 4 C 2.811442 2.431597 1.402308 0.000000 5 C 2.423696 2.790054 2.418165 1.395561 0.000000 6 C 1.395877 2.415321 2.801684 2.428815 1.400954 7 H 1.088780 2.162404 3.425419 3.900212 3.411616 8 H 3.899593 3.420418 2.164056 1.088161 2.158421 9 H 3.408300 3.879212 3.404819 2.154547 1.089614 10 H 2.156901 3.402811 3.889667 3.411812 2.160180 11 C 3.766560 2.476360 1.483163 2.523962 3.782652 12 H 4.190790 2.829530 2.171698 3.322048 4.533922 13 C 2.532700 1.495381 2.476438 3.768522 4.270429 14 H 2.694280 2.192983 3.432048 4.601227 4.842113 15 H 3.311126 2.183364 2.853932 4.210103 4.885506 16 H 4.597611 3.426746 2.171217 2.673940 4.054150 17 S 4.204878 3.019978 2.649460 3.680596 4.665800 18 O 4.434761 3.567632 3.045609 3.581595 4.396226 19 O 3.465996 2.393306 2.868402 4.128352 4.798596 6 7 8 9 10 6 C 0.000000 7 H 2.159319 0.000000 8 H 3.414554 4.988359 0.000000 9 H 2.159457 4.308124 2.482738 0.000000 10 H 1.088440 2.487645 4.308885 2.483192 0.000000 11 C 4.269861 4.633467 2.759578 4.662087 5.354580 12 H 4.882549 4.933456 3.575723 5.454147 5.961840 13 C 3.792684 2.766552 4.635304 5.356251 4.673754 14 H 4.067170 2.475500 5.552103 5.907918 4.759102 15 H 4.530923 3.548702 4.961605 5.966225 5.445602 16 H 4.840897 5.550700 2.450606 4.744600 5.907492 17 S 4.885277 4.853416 4.028366 5.551337 5.875065 18 O 4.771596 5.157270 3.801935 5.093213 5.659594 19 O 4.533766 3.786078 4.823909 5.822638 5.431834 11 12 13 14 15 11 C 0.000000 12 H 1.101980 0.000000 13 C 2.775069 2.760480 0.000000 14 H 3.868897 3.845271 1.106827 0.000000 15 H 2.816776 2.363760 1.106256 1.804281 0.000000 16 H 1.101457 1.766097 3.873985 4.963680 3.876554 17 S 1.860086 2.451640 2.744552 3.589609 3.132143 18 O 2.661514 3.579960 3.722126 4.443577 4.353464 19 O 2.657709 2.865922 1.444241 2.009438 2.066505 16 17 18 19 16 H 0.000000 17 S 2.464780 0.000000 18 O 2.899008 1.455530 0.000000 19 O 3.645729 1.682556 2.712696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080743 0.8572600 0.7077130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3511599891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000494 -0.000226 -0.000048 Rot= 1.000000 0.000043 0.000075 -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) = -0.708466361303E-01 A.U. after 16 cycles NFock= 15 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=9.10D-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=9.48D-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=8.15D-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=5.72D-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 0.000019213 -0.000631209 -0.000556885 2 6 -0.000959066 -0.001323300 -0.002589464 3 6 -0.000443463 -0.001296718 -0.002168867 4 6 0.000465315 -0.000652159 -0.000704757 5 6 0.001862726 0.000198607 0.001700042 6 6 0.001688653 0.000281327 0.001887978 7 1 -0.000009455 -0.000051572 -0.000048321 8 1 0.000047389 -0.000060775 -0.000072306 9 1 0.000248865 0.000087396 0.000307871 10 1 0.000224257 0.000090727 0.000346030 11 6 0.000242089 -0.001545261 -0.000343391 12 1 0.000218005 -0.000282655 0.000087903 13 6 -0.000342520 -0.000455338 -0.002685116 14 1 -0.000007597 -0.000131806 -0.000348909 15 1 0.000145639 0.000108886 -0.000238221 16 1 0.000049556 -0.000169372 -0.000165663 17 16 -0.003418980 0.000421621 0.005933427 18 8 0.002591196 0.004911397 -0.000418043 19 8 -0.002621822 0.000500205 0.000076692 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933427 RMS 0.001491463 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 = 0.004571108 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 5.57623 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939776 1.181083 -0.451941 2 6 0 0.758707 0.911637 0.248085 3 6 0 0.515629 -0.377972 0.765733 4 6 0 1.465133 -1.392017 0.575725 5 6 0 2.612931 -1.130546 -0.174107 6 6 0 2.852914 0.151269 -0.685386 7 1 0 2.127026 2.178404 -0.846637 8 1 0 1.286145 -2.389571 0.971877 9 1 0 3.323143 -1.932833 -0.371957 10 1 0 3.747319 0.340835 -1.276001 11 6 0 -0.832656 -0.656852 1.317973 12 1 0 -1.093249 -0.020579 2.179075 13 6 0 -0.370553 1.890931 0.301507 14 1 0 -0.194539 2.812468 -0.286158 15 1 0 -0.659295 2.166649 1.333373 16 1 0 -0.963365 -1.699889 1.647943 17 16 0 -1.988762 -0.287805 -0.088424 18 8 0 -1.679611 -1.263219 -1.124361 19 8 0 -1.530797 1.313514 -0.333710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399128 0.000000 3 C 2.437535 1.410723 0.000000 4 C 2.811090 2.431709 1.402122 0.000000 5 C 2.423624 2.790502 2.418334 1.395728 0.000000 6 C 1.396007 2.415622 2.801561 2.428594 1.400731 7 H 1.088806 2.162270 3.425113 3.899888 3.411385 8 H 3.899239 3.420533 2.163959 1.088157 2.158422 9 H 3.408310 3.879665 3.405006 2.154713 1.089593 10 H 2.156920 3.403007 3.889625 3.411750 2.160085 11 C 3.767888 2.477349 1.483447 2.524130 3.784542 12 H 4.191119 2.833283 2.171118 3.316156 4.528274 13 C 2.531637 1.495693 2.479667 3.771298 4.272786 14 H 2.691506 2.192545 3.433617 4.601636 4.841673 15 H 3.303612 2.182575 2.859678 4.213232 4.883794 16 H 4.597579 3.427128 2.170986 2.672459 4.053876 17 S 4.209891 3.016701 2.647581 3.686430 4.679009 18 O 4.418905 3.543869 3.029059 3.577190 4.398465 19 O 3.475110 2.396209 2.873632 4.137942 4.813458 6 7 8 9 10 6 C 0.000000 7 H 2.159211 0.000000 8 H 3.414257 4.988033 0.000000 9 H 2.159360 4.307934 2.482712 0.000000 10 H 1.088449 2.487240 4.308764 2.483302 0.000000 11 C 4.271994 4.635077 2.758879 4.664189 5.357262 12 H 4.879229 4.935649 3.568048 5.446926 5.958127 13 C 3.793563 2.763834 4.638614 5.358929 4.674206 14 H 4.065506 2.471000 5.553044 5.907566 4.756785 15 H 4.524683 3.537820 4.967349 5.964371 5.436973 16 H 4.840991 5.551090 2.448065 4.744303 5.908007 17 S 4.898058 4.857652 4.033196 5.568020 5.891362 18 O 4.768360 5.139298 3.802445 5.103141 5.661056 19 O 4.548782 3.793521 4.832449 5.839604 5.449085 11 12 13 14 15 11 C 0.000000 12 H 1.101930 0.000000 13 C 2.781716 2.775144 0.000000 14 H 3.875128 3.861504 1.107051 0.000000 15 H 2.828860 2.384847 1.106408 1.804429 0.000000 16 H 1.101767 1.766084 3.880503 4.969226 3.891211 17 S 1.857614 2.452530 2.741812 3.587482 3.132623 18 O 2.655186 3.577802 3.700729 4.418060 4.341140 19 O 2.664170 2.878427 1.443287 2.008659 2.065555 16 17 18 19 16 H 0.000000 17 S 2.461786 0.000000 18 O 2.896439 1.456081 0.000000 19 O 3.650962 1.683485 2.699413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8164246 0.8555431 0.7064014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3685511017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.715556364834E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-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 0.000073038 -0.000637468 -0.000619638 2 6 -0.000753973 -0.001169288 -0.002317209 3 6 -0.000248987 -0.001093574 -0.001796023 4 6 0.000512130 -0.000553390 -0.000600551 5 6 0.001765211 0.000174146 0.001598196 6 6 0.001633167 0.000252375 0.001762715 7 1 -0.000011915 -0.000058527 -0.000072613 8 1 0.000044049 -0.000053948 -0.000070635 9 1 0.000224996 0.000078132 0.000284028 10 1 0.000207444 0.000082491 0.000326428 11 6 0.000308831 -0.001171585 -0.000273335 12 1 0.000188914 -0.000203721 0.000059178 13 6 -0.000296214 -0.000481579 -0.002421680 14 1 -0.000020941 -0.000137723 -0.000326451 15 1 0.000147797 0.000099870 -0.000224005 16 1 0.000045189 -0.000124378 -0.000114086 17 16 -0.003055444 0.000207813 0.004883381 18 8 0.001834549 0.004430057 -0.000632992 19 8 -0.002597842 0.000360300 0.000555290 ------------------------------------------------------------------- Cartesian Forces: Max 0.004883381 RMS 0.001305963 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 = 0.005045279 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 5.84192 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940173 1.178158 -0.455084 2 6 0 0.755293 0.906177 0.237230 3 6 0 0.514700 -0.382886 0.757528 4 6 0 1.467629 -1.394578 0.573174 5 6 0 2.621444 -1.129674 -0.166457 6 6 0 2.860830 0.152318 -0.677015 7 1 0 2.126307 2.175100 -0.851351 8 1 0 1.288650 -2.392596 0.968157 9 1 0 3.336829 -1.929288 -0.356211 10 1 0 3.760516 0.345401 -1.258405 11 6 0 -0.831018 -0.661989 1.316559 12 1 0 -1.083403 -0.029856 2.183132 13 6 0 -0.371750 1.888567 0.290107 14 1 0 -0.195472 2.805370 -0.305237 15 1 0 -0.650828 2.172970 1.322468 16 1 0 -0.960755 -1.706655 1.642483 17 16 0 -1.994120 -0.287504 -0.080079 18 8 0 -1.673986 -1.247918 -1.127256 19 8 0 -1.540345 1.314645 -0.330921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399004 0.000000 3 C 2.437059 1.410772 0.000000 4 C 2.810620 2.431821 1.401992 0.000000 5 C 2.423536 2.791088 2.418639 1.395894 0.000000 6 C 1.396142 2.416078 2.801550 2.428347 1.400528 7 H 1.088838 2.162141 3.424772 3.899453 3.411126 8 H 3.898767 3.420618 2.163862 1.088157 2.158393 9 H 3.408320 3.880252 3.405317 2.154897 1.089570 10 H 2.156956 3.403345 3.889692 3.411677 2.160019 11 C 3.768867 2.477999 1.483702 2.524497 3.786497 12 H 4.190644 2.836106 2.170463 3.310921 4.522838 13 C 2.530805 1.496032 2.482695 3.773921 4.275212 14 H 2.689099 2.192067 3.434936 4.601856 4.841369 15 H 3.295850 2.181670 2.865312 4.216243 4.881816 16 H 4.597533 3.427309 2.170824 2.671677 4.054297 17 S 4.215146 3.014106 2.646670 3.692703 4.692563 18 O 4.404521 3.521838 3.015134 3.575292 4.403162 19 O 3.485405 2.399916 2.879156 4.147913 4.829310 6 7 8 9 10 6 C 0.000000 7 H 2.159066 0.000000 8 H 3.413931 4.987598 0.000000 9 H 2.159299 4.307729 2.482669 0.000000 10 H 1.088453 2.486791 4.308634 2.483480 0.000000 11 C 4.274011 4.636236 2.758509 4.666385 5.359800 12 H 4.875510 4.936817 3.561648 5.440088 5.953868 13 C 3.794661 2.761397 4.641663 5.361651 4.674919 14 H 4.064220 2.467010 5.553647 5.907346 4.754978 15 H 4.518043 3.526751 4.973078 5.962206 5.427787 16 H 4.841524 5.551322 2.446436 4.744847 5.909016 17 S 4.911244 4.861811 4.038166 5.584865 5.908033 18 O 4.767382 5.122051 3.805030 5.115373 5.664774 19 O 4.565208 3.802048 4.840914 5.857522 5.467978 11 12 13 14 15 11 C 0.000000 12 H 1.101925 0.000000 13 C 2.787448 2.787533 0.000000 14 H 3.880299 3.875424 1.107265 0.000000 15 H 2.840686 2.404227 1.106589 1.804634 0.000000 16 H 1.101991 1.766069 3.886060 4.973694 3.905119 17 S 1.855706 2.453143 2.739418 3.584927 3.134567 18 O 2.650687 3.576469 3.679983 4.392136 4.330182 19 O 2.669161 2.887377 1.442455 2.007885 2.064379 16 17 18 19 16 H 0.000000 17 S 2.459482 0.000000 18 O 2.896651 1.456524 0.000000 19 O 3.654928 1.683959 2.686771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248761 0.8534256 0.7048922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3675122572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.721855868292E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-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=8.30D-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=9.83D-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 0.000120772 -0.000614377 -0.000646479 2 6 -0.000594554 -0.001028736 -0.002096208 3 6 -0.000126325 -0.000924594 -0.001537172 4 6 0.000538616 -0.000454427 -0.000466534 5 6 0.001644047 0.000163951 0.001516683 6 6 0.001529068 0.000225092 0.001619515 7 1 -0.000009709 -0.000060961 -0.000084407 8 1 0.000044083 -0.000044365 -0.000057407 9 1 0.000202201 0.000071749 0.000265130 10 1 0.000186613 0.000073174 0.000301710 11 6 0.000331199 -0.000908972 -0.000271081 12 1 0.000162160 -0.000146709 0.000034859 13 6 -0.000230336 -0.000453798 -0.002178871 14 1 -0.000029091 -0.000139434 -0.000303505 15 1 0.000152408 0.000095031 -0.000212945 16 1 0.000041869 -0.000093202 -0.000079724 17 16 -0.002668221 0.000009243 0.004015197 18 8 0.001187311 0.003935882 -0.000776773 19 8 -0.002482111 0.000295453 0.000958014 ------------------------------------------------------------------- Cartesian Forces: Max 0.004015197 RMS 0.001147495 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 = 0.005809010 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.10764 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940832 1.175073 -0.458676 2 6 0 0.752262 0.900803 0.226199 3 6 0 0.514196 -0.387523 0.749573 4 6 0 1.470535 -1.396913 0.571084 5 6 0 2.630288 -1.128736 -0.158301 6 6 0 2.869059 0.153327 -0.668467 7 1 0 2.125690 2.171414 -0.857140 8 1 0 1.291510 -2.395322 0.965053 9 1 0 3.350761 -1.925685 -0.339703 10 1 0 3.773989 0.349875 -1.240483 11 6 0 -0.829137 -0.666548 1.314925 12 1 0 -1.073906 -0.037414 2.185916 13 6 0 -0.372675 1.886149 0.278617 14 1 0 -0.196792 2.797671 -0.325270 15 1 0 -0.641074 2.179958 1.311393 16 1 0 -0.958011 -1.712351 1.638083 17 16 0 -1.999342 -0.287530 -0.072390 18 8 0 -1.670134 -1.232803 -1.130955 19 8 0 -1.550480 1.315707 -0.326317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398920 0.000000 3 C 2.436568 1.410809 0.000000 4 C 2.810106 2.431946 1.401896 0.000000 5 C 2.423450 2.791748 2.418983 1.396047 0.000000 6 C 1.396274 2.416605 2.801560 2.428086 1.400346 7 H 1.088871 2.162031 3.424412 3.898975 3.410863 8 H 3.898248 3.420692 2.163771 1.088155 2.158354 9 H 3.408336 3.880912 3.405667 2.155083 1.089548 10 H 2.156997 3.403750 3.889772 3.411589 2.159967 11 C 3.769610 2.478456 1.483921 2.524921 3.788356 12 H 4.189587 2.838245 2.169729 3.306071 4.517454 13 C 2.530127 1.496375 2.485543 3.776434 4.277642 14 H 2.687017 2.191558 3.436023 4.601952 4.841171 15 H 3.287732 2.180658 2.870932 4.219118 4.879475 16 H 4.597489 3.427393 2.170717 2.671297 4.055058 17 S 4.220592 3.012078 2.646411 3.699302 4.706218 18 O 4.391914 3.501735 3.003694 3.575986 4.410274 19 O 3.496650 2.404171 2.884687 4.158145 4.845860 6 7 8 9 10 6 C 0.000000 7 H 2.158904 0.000000 8 H 3.413599 4.987115 0.000000 9 H 2.159263 4.307523 2.482632 0.000000 10 H 1.088454 2.486331 4.308502 2.483687 0.000000 11 C 4.275827 4.637122 2.758299 4.668487 5.362089 12 H 4.871433 4.937259 3.556041 5.433415 5.949142 13 C 3.795850 2.759193 4.644534 5.364362 4.675749 14 H 4.063223 2.463536 5.554021 5.907236 4.753570 15 H 4.510889 3.515337 4.978757 5.959629 5.417939 16 H 4.842251 5.551484 2.445356 4.745805 5.910223 17 S 4.924530 4.866018 4.043363 5.601661 5.924700 18 O 4.768598 5.106070 3.809992 5.129869 5.670568 19 O 4.582633 3.811592 4.849359 5.876136 5.488033 11 12 13 14 15 11 C 0.000000 12 H 1.101974 0.000000 13 C 2.792590 2.798144 0.000000 14 H 3.884703 3.887556 1.107468 0.000000 15 H 2.852715 2.422576 1.106792 1.804888 0.000000 16 H 1.102153 1.766060 3.891011 4.977399 3.918832 17 S 1.854098 2.453352 2.737541 3.582122 3.138192 18 O 2.647688 3.575763 3.660349 4.366302 4.320992 19 O 2.672704 2.892987 1.441726 2.007160 2.063018 16 17 18 19 16 H 0.000000 17 S 2.457682 0.000000 18 O 2.899078 1.456873 0.000000 19 O 3.657734 1.684139 2.675194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332753 0.8509962 0.7032066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3491784170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000541 -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) = -0.727478355077E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.91D-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=7.67D-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 0.000159347 -0.000577137 -0.000649769 2 6 -0.000468602 -0.000901166 -0.001903388 3 6 -0.000046836 -0.000781541 -0.001342779 4 6 0.000552347 -0.000358862 -0.000326486 5 6 0.001516385 0.000161619 0.001445617 6 6 0.001400347 0.000198784 0.001465238 7 1 -0.000005581 -0.000060600 -0.000088667 8 1 0.000045438 -0.000034043 -0.000039364 9 1 0.000180979 0.000067539 0.000249417 10 1 0.000164581 0.000063703 0.000273536 11 6 0.000331710 -0.000734597 -0.000297986 12 1 0.000138308 -0.000108813 0.000015930 13 6 -0.000162887 -0.000401841 -0.001958761 14 1 -0.000034648 -0.000139347 -0.000280506 15 1 0.000156192 0.000091607 -0.000205140 16 1 0.000039700 -0.000072660 -0.000059588 17 16 -0.002309178 -0.000134190 0.003281106 18 8 0.000654265 0.003453403 -0.000856475 19 8 -0.002311868 0.000268140 0.001278066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003453403 RMS 0.001012284 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 = 0.006882359 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.37338 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941748 1.171893 -0.462648 2 6 0 0.749588 0.895555 0.215025 3 6 0 0.514023 -0.391876 0.741782 4 6 0 1.473844 -1.398957 0.569598 5 6 0 2.639368 -1.127692 -0.149628 6 6 0 2.877426 0.154285 -0.659903 7 1 0 2.125283 2.167457 -0.863746 8 1 0 1.294837 -2.397608 0.962954 9 1 0 3.364869 -1.921968 -0.322380 10 1 0 3.787442 0.354164 -1.222615 11 6 0 -0.827090 -0.670767 1.312921 12 1 0 -1.064854 -0.043833 2.187552 13 6 0 -0.373264 1.883795 0.267092 14 1 0 -0.198413 2.789480 -0.346157 15 1 0 -0.630018 2.187708 1.300138 16 1 0 -0.955095 -1.717376 1.634209 17 16 0 -2.004383 -0.287826 -0.065385 18 8 0 -1.668053 -1.218100 -1.135312 19 8 0 -1.560971 1.316784 -0.319924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398875 0.000000 3 C 2.436067 1.410830 0.000000 4 C 2.809579 2.432088 1.401826 0.000000 5 C 2.423376 2.792449 2.419324 1.396179 0.000000 6 C 1.396399 2.417163 2.801551 2.427813 1.400185 7 H 1.088904 2.161949 3.424042 3.898481 3.410610 8 H 3.897714 3.420763 2.163689 1.088153 2.158307 9 H 3.408361 3.881615 3.406016 2.155259 1.089527 10 H 2.157039 3.404185 3.889821 3.411480 2.159924 11 C 3.770213 2.478841 1.484103 2.525289 3.790008 12 H 4.188222 2.839984 2.168925 3.301382 4.512031 13 C 2.529546 1.496704 2.488229 3.778859 4.280030 14 H 2.685228 2.191024 3.436888 4.601962 4.841060 15 H 3.279219 2.179551 2.876603 4.221859 4.876740 16 H 4.597432 3.427453 2.170641 2.671054 4.055855 17 S 4.226174 3.010544 2.646642 3.706195 4.719840 18 O 4.381233 3.483667 2.994592 3.579238 4.419686 19 O 3.508619 2.408794 2.890041 4.168525 4.862850 6 7 8 9 10 6 C 0.000000 7 H 2.158734 0.000000 8 H 3.413271 4.986612 0.000000 9 H 2.159247 4.307325 2.482610 0.000000 10 H 1.088451 2.485879 4.308369 2.483901 0.000000 11 C 4.277404 4.637877 2.758084 4.670357 5.364078 12 H 4.867117 4.937327 3.550780 5.426748 5.944108 13 C 3.797039 2.757172 4.647278 5.367023 4.676587 14 H 4.062447 2.460564 5.554228 5.907223 4.752472 15 H 4.503192 3.503497 4.984364 5.956604 5.407414 16 H 4.842962 5.551616 2.444482 4.746808 5.911377 17 S 4.937709 4.870312 4.048890 5.618303 5.941092 18 O 4.771879 5.091674 3.817417 5.146513 5.678209 19 O 4.600691 3.822023 4.857790 5.895203 5.508812 11 12 13 14 15 11 C 0.000000 12 H 1.102070 0.000000 13 C 2.797410 2.807528 0.000000 14 H 3.888584 3.898469 1.107661 0.000000 15 H 2.865289 2.440566 1.107010 1.805187 0.000000 16 H 1.102271 1.766064 3.895634 4.980579 3.932806 17 S 1.852671 2.453156 2.736244 3.579130 3.143534 18 O 2.645871 3.575497 3.642110 4.340887 4.313753 19 O 2.674906 2.895660 1.441089 2.006511 2.061501 16 17 18 19 16 H 0.000000 17 S 2.456265 0.000000 18 O 2.903072 1.457144 0.000000 19 O 3.659487 1.684096 2.664950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8415086 0.8483232 0.7013661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3146250023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000557 -0.000123 -0.000090 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) = -0.732518889786E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=7.47D-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 0.000185890 -0.000535105 -0.000638182 2 6 -0.000368753 -0.000788293 -0.001725736 3 6 0.000006886 -0.000661567 -0.001184474 4 6 0.000558345 -0.000270781 -0.000193891 5 6 0.001391630 0.000163862 0.001377567 6 6 0.001263071 0.000174849 0.001307806 7 1 -0.000001525 -0.000058737 -0.000088762 8 1 0.000047169 -0.000024160 -0.000020639 9 1 0.000161519 0.000064877 0.000235221 10 1 0.000143241 0.000054913 0.000243720 11 6 0.000319571 -0.000624274 -0.000335633 12 1 0.000117249 -0.000085572 0.000002083 13 6 -0.000103805 -0.000343980 -0.001761161 14 1 -0.000038743 -0.000138696 -0.000257517 15 1 0.000157437 0.000088015 -0.000200056 16 1 0.000037931 -0.000059917 -0.000050112 17 16 -0.001997253 -0.000215888 0.002661685 18 8 0.000230890 0.003001845 -0.000884356 19 8 -0.002110747 0.000258609 0.001512438 ------------------------------------------------------------------- Cartesian Forces: Max 0.003001845 RMS 0.000897437 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 = 0.008246164 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 6.63913 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.942885 1.168660 -0.466942 2 6 0 0.747245 0.890449 0.203789 3 6 0 0.514122 -0.395953 0.734140 4 6 0 1.477555 -1.400668 0.568805 5 6 0 2.648615 -1.126508 -0.140460 6 6 0 2.885791 0.155191 -0.651467 7 1 0 2.125095 2.163305 -0.870998 8 1 0 1.298704 -2.399377 0.962083 9 1 0 3.379094 -1.918084 -0.304267 10 1 0 3.800637 0.358221 -1.205137 11 6 0 -0.824937 -0.674854 1.310451 12 1 0 -1.056321 -0.049669 2.188207 13 6 0 -0.373497 1.881560 0.255578 14 1 0 -0.200280 2.780863 -0.367773 15 1 0 -0.617763 2.196229 1.288677 16 1 0 -0.952005 -1.722091 1.630361 17 16 0 -2.009238 -0.288306 -0.059071 18 8 0 -1.667664 -1.203962 -1.140171 19 8 0 -1.571606 1.317923 -0.311868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398870 0.000000 3 C 2.435565 1.410832 0.000000 4 C 2.809047 2.432242 1.401781 0.000000 5 C 2.423312 2.793176 2.419648 1.396282 0.000000 6 C 1.396510 2.417735 2.801514 2.427528 1.400048 7 H 1.088936 2.161898 3.423669 3.897980 3.410371 8 H 3.897174 3.420829 2.163616 1.088152 2.158252 9 H 3.408393 3.882345 3.406352 2.155418 1.089506 10 H 2.157078 3.404636 3.889828 3.411345 2.159887 11 C 3.770743 2.479239 1.484250 2.525532 3.791398 12 H 4.186810 2.841582 2.168067 3.296694 4.506532 13 C 2.529009 1.497013 2.490774 3.781206 4.282346 14 H 2.683689 2.190468 3.437549 4.601902 4.841014 15 H 3.270323 2.178369 2.882375 4.224481 4.873627 16 H 4.597337 3.427524 2.170572 2.670763 4.056475 17 S 4.231830 3.009445 2.647285 3.713394 4.733371 18 O 4.372486 3.467647 2.987659 3.584926 4.431217 19 O 3.521075 2.413650 2.895127 4.178959 4.880050 6 7 8 9 10 6 C 0.000000 7 H 2.158558 0.000000 8 H 3.412947 4.986098 0.000000 9 H 2.159251 4.307137 2.482600 0.000000 10 H 1.088446 2.485441 4.308231 2.484115 0.000000 11 C 4.278738 4.638594 2.757751 4.671917 5.365758 12 H 4.862712 4.937348 3.545512 5.419992 5.938957 13 C 3.798162 2.755271 4.649928 5.369605 4.677355 14 H 4.061830 2.458044 5.554309 5.907287 4.751600 15 H 4.494984 3.491211 4.989900 5.953142 5.396262 16 H 4.843512 5.551725 2.443564 4.747590 5.912306 17 S 4.950650 4.874663 4.054856 5.634751 5.957023 18 O 4.777037 5.078973 3.827248 5.165120 5.687439 19 O 4.619054 3.833132 4.866204 5.914492 5.529914 11 12 13 14 15 11 C 0.000000 12 H 1.102203 0.000000 13 C 2.802108 2.816194 0.000000 14 H 3.892121 3.908676 1.107843 0.000000 15 H 2.878630 2.458769 1.107238 1.805524 0.000000 16 H 1.102359 1.766089 3.900129 4.983395 3.947366 17 S 1.851372 2.452602 2.735502 3.575951 3.150483 18 O 2.644937 3.575504 3.625387 4.316091 4.308468 19 O 2.675928 2.895893 1.440537 2.005955 2.059850 16 17 18 19 16 H 0.000000 17 S 2.455129 0.000000 18 O 2.908001 1.457352 0.000000 19 O 3.660306 1.683864 2.656165 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8495014 0.8454620 0.6993944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2652049137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000570 -0.000108 -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) = -0.737057236788E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=3.79D-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 0.000199329 -0.000493144 -0.000617250 2 6 -0.000290353 -0.000691138 -0.001557922 3 6 0.000044623 -0.000563363 -0.001047797 4 6 0.000558742 -0.000193282 -0.000076041 5 6 0.001274052 0.000169010 0.001308281 6 6 0.001126850 0.000154565 0.001154125 7 1 0.000001423 -0.000056166 -0.000086642 8 1 0.000048824 -0.000015296 -0.000003508 9 1 0.000143882 0.000063289 0.000221494 10 1 0.000123598 0.000047305 0.000213931 11 6 0.000299806 -0.000557448 -0.000373001 12 1 0.000098876 -0.000072558 -0.000007408 13 6 -0.000057208 -0.000290029 -0.001584514 14 1 -0.000041816 -0.000137882 -0.000234579 15 1 0.000155506 0.000083475 -0.000196771 16 1 0.000035981 -0.000052579 -0.000047586 17 16 -0.001734806 -0.000245206 0.002146520 18 8 -0.000093370 0.002594695 -0.000874452 19 8 -0.001893940 0.000255749 0.001663120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594695 RMS 0.000799905 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 = 0.009870971 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 6.90490 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.944184 1.165395 -0.471509 2 6 0 0.745200 0.885480 0.192585 3 6 0 0.514451 -0.399786 0.726667 4 6 0 1.481664 -1.402029 0.568746 5 6 0 2.657979 -1.125154 -0.130848 6 6 0 2.894047 0.156058 -0.643272 7 1 0 2.125067 2.159004 -0.878780 8 1 0 1.303163 -2.400599 0.962535 9 1 0 3.393387 -1.913984 -0.285446 10 1 0 3.813400 0.362047 -1.188306 11 6 0 -0.822731 -0.678979 1.307472 12 1 0 -1.048349 -0.055394 2.188064 13 6 0 -0.373391 1.879458 0.244112 14 1 0 -0.202349 2.771858 -0.389972 15 1 0 -0.604490 2.205460 1.276975 16 1 0 -0.948775 -1.726792 1.626137 17 16 0 -2.013921 -0.288878 -0.053425 18 8 0 -1.668838 -1.190466 -1.145390 19 8 0 -1.582190 1.319140 -0.302348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398905 0.000000 3 C 2.435067 1.410814 0.000000 4 C 2.808508 2.432400 1.401760 0.000000 5 C 2.423255 2.793918 2.419959 1.396355 0.000000 6 C 1.396604 2.418317 2.801459 2.427230 1.399933 7 H 1.088967 2.161879 3.423295 3.897468 3.410146 8 H 3.896627 3.420886 2.163551 1.088152 2.158187 9 H 3.408428 3.883092 3.406676 2.155557 1.089485 10 H 2.157113 3.405098 3.889804 3.411186 2.159857 11 C 3.771247 2.479700 1.484365 2.525619 3.792516 12 H 4.185559 2.843238 2.167171 3.291897 4.500956 13 C 2.528468 1.497295 2.493206 3.783487 4.284564 14 H 2.682346 2.189896 3.438024 4.601779 4.841005 15 H 3.261085 2.177134 2.888282 4.227008 4.870180 16 H 4.597182 3.427622 2.170490 2.670315 4.056802 17 S 4.237487 3.008719 2.648304 3.720930 4.746789 18 O 4.365561 3.453593 2.982705 3.592865 4.444649 19 O 3.533775 2.418629 2.899911 4.189364 4.897246 6 7 8 9 10 6 C 0.000000 7 H 2.158376 0.000000 8 H 3.412627 4.985574 0.000000 9 H 2.159272 4.306961 2.482597 0.000000 10 H 1.088441 2.485021 4.308088 2.484328 0.000000 11 C 4.279852 4.639328 2.757242 4.673144 5.367155 12 H 4.858360 4.937577 3.539988 5.413098 5.933864 13 C 3.799172 2.753420 4.652510 5.372080 4.677988 14 H 4.061310 2.455889 5.554291 5.907399 4.750871 15 H 4.486330 3.478494 4.995377 5.949286 5.384565 16 H 4.843824 5.551805 2.442460 4.748006 5.912923 17 S 4.963269 4.878992 4.061353 5.650999 5.972381 18 O 4.783844 5.067914 3.839343 5.185470 5.697988 19 O 4.637423 3.844659 4.874592 5.933780 5.550977 11 12 13 14 15 11 C 0.000000 12 H 1.102363 0.000000 13 C 2.806821 2.824566 0.000000 14 H 3.895442 3.918589 1.108014 0.000000 15 H 2.892844 2.477610 1.107471 1.805890 0.000000 16 H 1.102428 1.766140 3.904626 4.985951 3.962708 17 S 1.850177 2.451758 2.735242 3.572556 3.158825 18 O 2.644626 3.575655 3.610171 4.291999 4.304997 19 O 2.675964 2.894216 1.440060 2.005500 2.058087 16 17 18 19 16 H 0.000000 17 S 2.454193 0.000000 18 O 2.913331 1.457509 0.000000 19 O 3.660325 1.683471 2.648839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8572142 0.8424595 0.6973181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2026355867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.741158637416E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 0.000200853 -0.000453349 -0.000590336 2 6 -0.000229760 -0.000609404 -0.001398738 3 6 0.000071546 -0.000484797 -0.000925925 4 6 0.000554101 -0.000127895 0.000023422 5 6 0.001164730 0.000175737 0.001236112 6 6 0.000996875 0.000138553 0.001009231 7 1 0.000002976 -0.000053337 -0.000083320 8 1 0.000050120 -0.000007689 0.000010955 9 1 0.000127973 0.000062425 0.000207751 10 1 0.000106042 0.000041038 0.000185467 11 6 0.000275835 -0.000518090 -0.000403291 12 1 0.000083093 -0.000066103 -0.000013421 13 6 -0.000023751 -0.000244326 -0.001426632 14 1 -0.000044038 -0.000136846 -0.000211849 15 1 0.000150452 0.000077756 -0.000194288 16 1 0.000033632 -0.000048681 -0.000048908 17 16 -0.001516234 -0.000237306 0.001726364 18 8 -0.000332344 0.002239197 -0.000839742 19 8 -0.001672101 0.000253117 0.001737150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239197 RMS 0.000716492 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 = 0.011717607 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.17070 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.945578 1.162109 -0.476304 2 6 0 0.743414 0.880626 0.181500 3 6 0 0.514981 -0.403418 0.719397 4 6 0 1.486163 -1.403045 0.569422 5 6 0 2.667421 -1.123604 -0.120850 6 6 0 2.902117 0.156905 -0.635399 7 1 0 2.125108 2.154584 -0.887008 8 1 0 1.308237 -2.401285 0.964313 9 1 0 3.407715 -1.909623 -0.266022 10 1 0 3.825613 0.365668 -1.172301 11 6 0 -0.820513 -0.683272 1.303986 12 1 0 -1.040941 -0.061372 2.187304 13 6 0 -0.372982 1.877471 0.232715 14 1 0 -0.204590 2.762489 -0.412605 15 1 0 -0.590421 2.215295 1.264995 16 1 0 -0.945453 -1.731703 1.621258 17 16 0 -2.018455 -0.289460 -0.048390 18 8 0 -1.671415 -1.177610 -1.150854 19 8 0 -1.592556 1.320431 -0.291618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398978 0.000000 3 C 2.434582 1.410775 0.000000 4 C 2.807957 2.432553 1.401764 0.000000 5 C 2.423198 2.794666 2.420265 1.396400 0.000000 6 C 1.396679 2.418904 2.801402 2.426924 1.399838 7 H 1.088997 2.161887 3.422926 3.896943 3.409929 8 H 3.896069 3.420929 2.163495 1.088154 2.158108 9 H 3.408460 3.883846 3.406994 2.155678 1.089465 10 H 2.157142 3.405571 3.889769 3.411007 2.159835 11 C 3.771754 2.480246 1.484455 2.525553 3.793381 12 H 4.184617 2.845089 2.166250 3.286927 4.495316 13 C 2.527879 1.497552 2.495555 3.785707 4.286667 14 H 2.681137 2.189310 3.438340 4.601597 4.841000 15 H 3.251556 2.175872 2.894348 4.229469 4.866451 16 H 4.596953 3.427745 2.170382 2.669669 4.056795 17 S 4.243079 3.008300 2.649675 3.728822 4.760092 18 O 4.360269 3.441351 2.979520 3.602842 4.459745 19 O 3.546487 2.423639 2.904397 4.199670 4.914253 6 7 8 9 10 6 C 0.000000 7 H 2.158187 0.000000 8 H 3.412311 4.985038 0.000000 9 H 2.159307 4.306795 2.482591 0.000000 10 H 1.088435 2.484619 4.307938 2.484538 0.000000 11 C 4.280782 4.640104 2.756542 4.674053 5.368311 12 H 4.854174 4.938190 3.534054 5.406050 5.928968 13 C 3.800032 2.751549 4.655049 5.374429 4.678442 14 H 4.060829 2.453996 5.554197 5.907526 4.750203 15 H 4.477308 3.465386 5.000812 5.945086 5.372420 16 H 4.843876 5.551843 2.441114 4.748005 5.913206 17 S 4.975525 4.883210 4.068445 5.667063 5.987111 18 O 4.792058 5.058331 3.853523 5.207334 5.709596 19 O 4.655542 3.856336 4.882943 5.952866 5.571691 11 12 13 14 15 11 C 0.000000 12 H 1.102542 0.000000 13 C 2.811639 2.832967 0.000000 14 H 3.898631 3.928512 1.108175 0.000000 15 H 2.907947 2.497366 1.107704 1.806275 0.000000 16 H 1.102487 1.766219 3.909208 4.988310 3.978915 17 S 1.849074 2.450691 2.735359 3.568915 3.168290 18 O 2.644739 3.575862 3.596347 4.268603 4.303102 19 O 2.675225 2.891144 1.439646 2.005149 2.056235 16 17 18 19 16 H 0.000000 17 S 2.453390 0.000000 18 O 2.918672 1.457626 0.000000 19 O 3.659694 1.682944 2.642862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8646367 0.8393552 0.6951649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1289077210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000582 -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) = -0.744874857076E-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=7.26D-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=3.80D-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 0.000192967 -0.000416328 -0.000559349 2 6 -0.000183529 -0.000541244 -0.001248680 3 6 0.000090595 -0.000422918 -0.000815737 4 6 0.000544104 -0.000074631 0.000103400 5 6 0.001063210 0.000182922 0.001160813 6 6 0.000875849 0.000126426 0.000876288 7 1 0.000003301 -0.000050467 -0.000079290 8 1 0.000050842 -0.000001361 0.000022371 9 1 0.000113591 0.000061979 0.000193845 10 1 0.000090590 0.000036016 0.000159202 11 6 0.000250171 -0.000494470 -0.000423078 12 1 0.000069746 -0.000063497 -0.000016846 13 6 -0.000002132 -0.000207872 -0.001285175 14 1 -0.000045507 -0.000135381 -0.000189581 15 1 0.000142729 0.000070953 -0.000191783 16 1 0.000030932 -0.000046676 -0.000051823 17 16 -0.001333228 -0.000207402 0.001390288 18 8 -0.000500774 0.001936661 -0.000790384 19 8 -0.001453458 0.000247290 0.001745521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936661 RMS 0.000644165 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 = 0.013738337 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 7.43653 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.947003 1.158809 -0.481289 2 6 0 0.741844 0.875857 0.170606 3 6 0 0.515685 -0.406903 0.712358 4 6 0 1.491035 -1.403735 0.570805 5 6 0 2.676913 -1.121837 -0.110529 6 6 0 2.909952 0.157757 -0.627892 7 1 0 2.125121 2.150064 -0.895618 8 1 0 1.313927 -2.401467 0.967356 9 1 0 3.422052 -1.904959 -0.246104 10 1 0 3.837213 0.369130 -1.157218 11 6 0 -0.818313 -0.687823 1.300024 12 1 0 -1.034073 -0.067863 2.186091 13 6 0 -0.372321 1.875565 0.221397 14 1 0 -0.206977 2.752769 -0.435536 15 1 0 -0.575779 2.225614 1.252702 16 1 0 -0.942087 -1.736975 1.615555 17 16 0 -2.022861 -0.289994 -0.043890 18 8 0 -1.675227 -1.165335 -1.156481 19 8 0 -1.602568 1.321776 -0.279942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399085 0.000000 3 C 2.434115 1.410715 0.000000 4 C 2.807391 2.432692 1.401792 0.000000 5 C 2.423134 2.795409 2.420575 1.396420 0.000000 6 C 1.396735 2.419495 2.801361 2.426614 1.399761 7 H 1.089027 2.161919 3.422565 3.896402 3.409717 8 H 3.895500 3.420956 2.163446 1.088158 2.158013 9 H 3.408483 3.884598 3.407314 2.155781 1.089446 10 H 2.157166 3.406053 3.889741 3.410816 2.159823 11 C 3.772280 2.480881 1.484526 2.525347 3.794026 12 H 4.184072 2.847221 2.165315 3.281749 4.489626 13 C 2.527206 1.497785 2.497850 3.787875 4.288639 14 H 2.680006 2.188713 3.438521 4.601358 4.840973 15 H 3.241793 2.174605 2.900588 4.231889 4.862493 16 H 4.596647 3.427884 2.170243 2.668826 4.056467 17 S 4.248550 3.008124 2.651376 3.737076 4.773289 18 O 4.356384 3.430722 2.977897 3.614632 4.476274 19 O 3.559011 2.428602 2.908606 4.209818 4.930914 6 7 8 9 10 6 C 0.000000 7 H 2.157991 0.000000 8 H 3.411999 4.984490 0.000000 9 H 2.159353 4.306635 2.482579 0.000000 10 H 1.088429 2.484234 4.307783 2.484747 0.000000 11 C 4.281567 4.640932 2.755664 4.674679 5.369274 12 H 4.850230 4.939295 3.527623 5.398846 5.924365 13 C 3.800720 2.749598 4.657562 5.376633 4.678686 14 H 4.060336 2.452266 5.554043 5.907636 4.749529 15 H 4.467995 3.451934 5.006225 5.940598 5.359920 16 H 4.843683 5.551831 2.439530 4.747599 5.913176 17 S 4.987402 4.887237 4.076161 5.682964 6.001201 18 O 4.801441 5.050006 3.869592 5.230495 5.722026 19 O 4.673205 3.867917 4.891240 5.971580 5.591813 11 12 13 14 15 11 C 0.000000 12 H 1.102733 0.000000 13 C 2.816612 2.841628 0.000000 14 H 3.901740 3.938652 1.108326 0.000000 15 H 2.923898 2.518191 1.107934 1.806669 0.000000 16 H 1.102542 1.766326 3.913918 4.990507 3.995993 17 S 1.848055 2.449461 2.735746 3.565000 3.178598 18 O 2.645134 3.576075 3.583738 4.245828 4.302497 19 O 2.673918 2.887145 1.439282 2.004900 2.054317 16 17 18 19 16 H 0.000000 17 S 2.452669 0.000000 18 O 2.923773 1.457714 0.000000 19 O 3.658566 1.682311 2.638052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717806 0.8361821 0.6929610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0461035699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.748246157582E-01 A.U. after 14 cycles NFock= 13 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=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=9.95D-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=6.95D-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 0.000178884 -0.000382023 -0.000525409 2 6 -0.000148469 -0.000484112 -0.001108503 3 6 0.000103570 -0.000374118 -0.000715779 4 6 0.000528520 -0.000032509 0.000164362 5 6 0.000968347 0.000189370 0.001082893 6 6 0.000764974 0.000117406 0.000756853 7 1 0.000002772 -0.000047648 -0.000074781 8 1 0.000050838 0.000003774 0.000030775 9 1 0.000100474 0.000061676 0.000179789 10 1 0.000077094 0.000032016 0.000135616 11 6 0.000224583 -0.000478438 -0.000431487 12 1 0.000058595 -0.000062874 -0.000018487 13 6 0.000009800 -0.000179814 -0.001157954 14 1 -0.000046323 -0.000133326 -0.000168054 15 1 0.000132989 0.000063341 -0.000188736 16 1 0.000028047 -0.000045443 -0.000054907 17 16 -0.001177703 -0.000167928 0.001125730 18 8 -0.000612551 0.001683535 -0.000733435 19 8 -0.001244439 0.000237115 0.001701512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701512 RMS 0.000580357 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 = 0.015897103 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 7.70237 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.948406 1.155497 -0.486426 2 6 0 0.740453 0.871142 0.159953 3 6 0 0.516543 -0.410287 0.705570 4 6 0 1.496252 -1.404127 0.572846 5 6 0 2.686431 -1.119840 -0.099945 6 6 0 2.917523 0.158635 -0.620766 7 1 0 2.125028 2.145456 -0.904556 8 1 0 1.320207 -2.401190 0.971562 9 1 0 3.436377 -1.899963 -0.225798 10 1 0 3.848178 0.372482 -1.143085 11 6 0 -0.816147 -0.692689 1.295632 12 1 0 -1.027700 -0.075033 2.184565 13 6 0 -0.371460 1.873701 0.210154 14 1 0 -0.209497 2.742701 -0.458658 15 1 0 -0.560769 2.236297 1.240059 16 1 0 -0.938715 -1.742704 1.608950 17 16 0 -2.027162 -0.290441 -0.039833 18 8 0 -1.680114 -1.153542 -1.162213 19 8 0 -1.612126 1.323147 -0.267575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399220 0.000000 3 C 2.433674 1.410636 0.000000 4 C 2.806809 2.432810 1.401843 0.000000 5 C 2.423057 2.796138 2.420895 1.396421 0.000000 6 C 1.396771 2.420088 2.801347 2.426303 1.399699 7 H 1.089058 2.161968 3.422215 3.895846 3.409506 8 H 3.894918 3.420962 2.163405 1.088164 2.157904 9 H 3.408492 3.885336 3.407640 2.155869 1.089427 10 H 2.157185 3.406542 3.889736 3.410618 2.159820 11 C 3.772834 2.481600 1.484583 2.525025 3.794488 12 H 4.183970 2.849678 2.164372 3.276349 4.483901 13 C 2.526424 1.497996 2.500117 3.789994 4.290471 14 H 2.678906 2.188108 3.438590 4.601062 4.840898 15 H 3.231849 2.173352 2.907007 4.234289 4.858351 16 H 4.596264 3.428030 2.170071 2.667811 4.055856 17 S 4.253860 3.008136 2.653380 3.745680 4.786384 18 O 4.353678 3.421493 2.977641 3.628020 4.494025 19 O 3.571189 2.433457 2.912565 4.219757 4.947108 6 7 8 9 10 6 C 0.000000 7 H 2.157787 0.000000 8 H 3.411690 4.983929 0.000000 9 H 2.159406 4.306479 2.482554 0.000000 10 H 1.088424 2.483864 4.307624 2.484955 0.000000 11 C 4.282245 4.641811 2.754633 4.675063 5.370089 12 H 4.846573 4.940945 3.520660 5.391494 5.920111 13 C 3.801221 2.747522 4.660061 5.378681 4.678702 14 H 4.059794 2.450619 5.553840 5.907703 4.748801 15 H 4.458460 3.438188 5.011631 5.935871 5.347149 16 H 4.843273 5.551759 2.437745 4.746837 5.912872 17 S 4.998906 4.891015 4.084490 5.698719 6.014670 18 O 4.811782 5.042706 3.887358 5.254760 5.735079 19 O 4.690261 3.879208 4.899462 5.989788 5.611168 11 12 13 14 15 11 C 0.000000 12 H 1.102931 0.000000 13 C 2.821767 2.850705 0.000000 14 H 3.904801 3.949141 1.108469 0.000000 15 H 2.940624 2.540150 1.108161 1.807064 0.000000 16 H 1.102598 1.766459 3.918775 4.992557 4.013898 17 S 1.847113 2.448116 2.736303 3.560797 3.189489 18 O 2.645719 3.576276 3.572138 4.223555 4.302890 19 O 2.672227 2.882612 1.438954 2.004749 2.052354 16 17 18 19 16 H 0.000000 17 S 2.451992 0.000000 18 O 2.928503 1.457780 0.000000 19 O 3.657085 1.681603 2.634196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786706 0.8329665 0.6907297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9562115467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000576 -0.000108 -0.000156 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) = -0.751303855681E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=9.15D-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 0.000161646 -0.000350062 -0.000489151 2 6 -0.000121733 -0.000435296 -0.000978801 3 6 0.000111731 -0.000334924 -0.000625286 4 6 0.000507314 -0.000000039 0.000207762 5 6 0.000879007 0.000194078 0.001003091 6 6 0.000664629 0.000110468 0.000651295 7 1 0.000001800 -0.000044905 -0.000069890 8 1 0.000050023 0.000007847 0.000036419 9 1 0.000088376 0.000061279 0.000165654 10 1 0.000065352 0.000028780 0.000114881 11 6 0.000200144 -0.000464641 -0.000429306 12 1 0.000049346 -0.000063025 -0.000018999 13 6 0.000014364 -0.000158441 -0.001043098 14 1 -0.000046605 -0.000130642 -0.000147505 15 1 0.000121929 0.000055255 -0.000184946 16 1 0.000025155 -0.000044233 -0.000057367 17 16 -0.001042982 -0.000127585 0.000919484 18 8 -0.000679719 0.001473163 -0.000673214 19 8 -0.001049778 0.000222924 0.001618976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618976 RMS 0.000523088 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 = 0.018184546 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 = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 7.96824 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.949751 1.152175 -0.491681 2 6 0 0.739206 0.866456 0.149572 3 6 0 0.517536 -0.413611 0.699044 4 6 0 1.501779 -1.404250 0.575485 5 6 0 2.695950 -1.117608 -0.089150 6 6 0 2.924821 0.159558 -0.614015 7 1 0 2.124776 2.140773 -0.913766 8 1 0 1.327034 -2.400503 0.976809 9 1 0 3.450666 -1.894620 -0.205203 10 1 0 3.858518 0.375766 -1.129882 11 6 0 -0.814024 -0.697901 1.290866 12 1 0 -1.021770 -0.082979 2.182838 13 6 0 -0.370447 1.871842 0.198970 14 1 0 -0.212144 2.732286 -0.481898 15 1 0 -0.545565 2.247243 1.227035 16 1 0 -0.935365 -1.748939 1.601426 17 16 0 -2.031374 -0.290784 -0.036131 18 8 0 -1.685932 -1.142125 -1.168014 19 8 0 -1.621166 1.324513 -0.254735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399379 0.000000 3 C 2.433259 1.410541 0.000000 4 C 2.806213 2.432904 1.401916 0.000000 5 C 2.422965 2.796846 2.421229 1.396405 0.000000 6 C 1.396787 2.420678 2.801369 2.425995 1.399650 7 H 1.089089 2.162030 3.421878 3.895276 3.409293 8 H 3.894324 3.420947 2.163372 1.088171 2.157781 9 H 3.408485 3.886054 3.407976 2.155944 1.089408 10 H 2.157198 3.407035 3.889762 3.410419 2.159828 11 C 3.773421 2.482395 1.484630 2.524607 3.794801 12 H 4.184328 2.852479 2.163429 3.270725 4.478151 13 C 2.525518 1.498189 2.502375 3.792067 4.292158 14 H 2.677805 2.187497 3.438564 4.600709 4.840759 15 H 3.221764 2.172128 2.913607 4.236690 4.854070 16 H 4.595808 3.428171 2.169865 2.666653 4.055006 17 S 4.258992 3.008288 2.655656 3.754604 4.799379 18 O 4.351946 3.413462 2.978575 3.642801 4.512809 19 O 3.582917 2.438162 2.916302 4.229444 4.962748 6 7 8 9 10 6 C 0.000000 7 H 2.157576 0.000000 8 H 3.411386 4.983357 0.000000 9 H 2.159465 4.306325 2.482515 0.000000 10 H 1.088419 2.483509 4.307462 2.485162 0.000000 11 C 4.282845 4.642737 2.753473 4.675247 5.370794 12 H 4.843221 4.943155 3.513161 5.384001 5.916230 13 C 3.801533 2.745295 4.662553 5.380566 4.678487 14 H 4.059179 2.448998 5.553595 5.907706 4.747985 15 H 4.448761 3.424191 5.017049 5.930953 5.334177 16 H 4.842683 5.551622 2.435802 4.745777 5.912338 17 S 5.010052 4.894516 4.093392 5.714335 6.027554 18 O 4.822897 5.036224 3.906629 5.279952 5.748598 19 O 4.706612 3.890075 4.907578 6.007391 5.629649 11 12 13 14 15 11 C 0.000000 12 H 1.103133 0.000000 13 C 2.827114 2.860294 0.000000 14 H 3.907830 3.960055 1.108605 0.000000 15 H 2.958043 2.563254 1.108382 1.807454 0.000000 16 H 1.102657 1.766614 3.923782 4.994464 4.032565 17 S 1.846241 2.446693 2.736951 3.556299 3.200749 18 O 2.646441 3.576466 3.561340 4.201651 4.304011 19 O 2.670303 2.877859 1.438650 2.004688 2.050363 16 17 18 19 16 H 0.000000 17 S 2.451335 0.000000 18 O 2.932809 1.457831 0.000000 19 O 3.655374 1.680846 2.631079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8853375 0.8297297 0.6884897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8610036896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.754072850297E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-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=2.17D-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 0.000143850 -0.000320053 -0.000451057 2 6 -0.000101090 -0.000392487 -0.000859758 3 6 0.000115934 -0.000302251 -0.000543802 4 6 0.000480917 0.000024322 0.000235492 5 6 0.000794186 0.000196179 0.000922280 6 6 0.000574648 0.000104828 0.000559163 7 1 0.000000737 -0.000042220 -0.000064666 8 1 0.000048380 0.000010995 0.000039652 9 1 0.000077105 0.000060596 0.000151536 10 1 0.000055167 0.000026078 0.000096955 11 6 0.000177409 -0.000449782 -0.000418189 12 1 0.000041691 -0.000063200 -0.000018878 13 6 0.000013675 -0.000141843 -0.000939111 14 1 -0.000046483 -0.000127424 -0.000128092 15 1 0.000110185 0.000047012 -0.000180466 16 1 0.000022389 -0.000042604 -0.000058837 17 16 -0.000924029 -0.000091568 0.000758918 18 8 -0.000712141 0.001297570 -0.000612061 19 8 -0.000872529 0.000205851 0.001510922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510922 RMS 0.000470944 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 = 0.020630438 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 = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 8.23411 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951020 1.148847 -0.497015 2 6 0 0.738078 0.861780 0.139478 3 6 0 0.518647 -0.416901 0.692779 4 6 0 1.507574 -1.404132 0.578651 5 6 0 2.705448 -1.115145 -0.078197 6 6 0 2.931850 0.160540 -0.607614 7 1 0 2.124343 2.136025 -0.923187 8 1 0 1.334344 -2.399451 0.982962 9 1 0 3.464889 -1.888928 -0.184409 10 1 0 3.868267 0.379019 -1.117552 11 6 0 -0.811947 -0.703465 1.285777 12 1 0 -1.016231 -0.091743 2.180995 13 6 0 -0.369327 1.869958 0.187820 14 1 0 -0.214918 2.721515 -0.505220 15 1 0 -0.530300 2.258383 1.213590 16 1 0 -0.932050 -1.755691 1.593007 17 16 0 -2.035509 -0.291018 -0.032704 18 8 0 -1.692551 -1.130979 -1.173857 19 8 0 -1.629655 1.325849 -0.241598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399558 0.000000 3 C 2.432874 1.410431 0.000000 4 C 2.805603 2.432972 1.402008 0.000000 5 C 2.422856 2.797528 2.421580 1.396376 0.000000 6 C 1.396785 2.421264 2.801430 2.425693 1.399612 7 H 1.089120 2.162103 3.421555 3.894693 3.409076 8 H 3.893718 3.420910 2.163347 1.088180 2.157644 9 H 3.408460 3.886746 3.408323 2.156008 1.089390 10 H 2.157206 3.407531 3.889826 3.410221 2.159846 11 C 3.774042 2.483257 1.484670 2.524111 3.794993 12 H 4.185138 2.855625 2.162490 3.264883 4.472381 13 C 2.524483 1.498368 2.504637 3.794097 4.293699 14 H 2.676685 2.186882 3.438456 4.600296 4.840543 15 H 3.211571 2.170944 2.920390 4.239114 4.849687 16 H 4.595283 3.428297 2.169628 2.665385 4.053963 17 S 4.263943 3.008549 2.658172 3.763803 4.812268 18 O 4.351015 3.406449 2.980542 3.658784 4.532452 19 O 3.594135 2.442691 2.919835 4.238845 4.977778 6 7 8 9 10 6 C 0.000000 7 H 2.157358 0.000000 8 H 3.411087 4.982775 0.000000 9 H 2.159526 4.306170 2.482461 0.000000 10 H 1.088415 2.483167 4.307299 2.485367 0.000000 11 C 4.283392 4.643708 2.752204 4.675264 5.371421 12 H 4.840179 4.945918 3.505139 5.376378 5.912728 13 C 3.801657 2.742904 4.665040 5.382285 4.678044 14 H 4.058476 2.447374 5.553305 5.907629 4.747066 15 H 4.438942 3.409973 5.022499 5.925886 5.321055 16 H 4.841941 5.551416 2.433747 4.744474 5.911612 17 S 5.020864 4.897741 4.102801 5.729808 6.039902 18 O 4.834639 5.030390 3.927211 5.305910 5.762461 19 O 4.722207 3.900442 4.915557 6.024320 5.647205 11 12 13 14 15 11 C 0.000000 12 H 1.103336 0.000000 13 C 2.832653 2.870453 0.000000 14 H 3.910832 3.971433 1.108737 0.000000 15 H 2.976084 2.587488 1.108598 1.807834 0.000000 16 H 1.102721 1.766787 3.928935 4.996219 4.051931 17 S 1.845428 2.445220 2.737628 3.551504 3.212218 18 O 2.647269 3.576654 3.551155 4.179975 4.305636 19 O 2.668264 2.873119 1.438360 2.004710 2.048358 16 17 18 19 16 H 0.000000 17 S 2.450677 0.000000 18 O 2.936693 1.457870 0.000000 19 O 3.653534 1.680063 2.628510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8918131 0.8264885 0.6862551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7619875410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 0.000071 -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) = -0.756573685096E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=7.58D-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 0.000127034 -0.000291537 -0.000411470 2 6 -0.000084677 -0.000353703 -0.000751403 3 6 0.000116929 -0.000274019 -0.000470888 4 6 0.000449707 0.000042073 0.000249710 5 6 0.000713392 0.000195332 0.000841166 6 6 0.000494646 0.000099603 0.000479600 7 1 -0.000000170 -0.000039557 -0.000059155 8 1 0.000045957 0.000013341 0.000040849 9 1 0.000066538 0.000059487 0.000137540 10 1 0.000046357 0.000023732 0.000081665 11 6 0.000156538 -0.000432055 -0.000400049 12 1 0.000035342 -0.000062962 -0.000018472 13 6 0.000009420 -0.000128269 -0.000844838 14 1 -0.000046097 -0.000123863 -0.000109882 15 1 0.000098285 0.000038864 -0.000175532 16 1 0.000019823 -0.000040342 -0.000059209 17 16 -0.000817274 -0.000062298 0.000632947 18 8 -0.000717600 0.001148860 -0.000551147 19 8 -0.000714146 0.000187314 0.001388568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388568 RMS 0.000422961 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 = 0.023304127 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 8.50000 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.952211 1.145520 -0.502389 2 6 0 0.737049 0.857105 0.129675 3 6 0 0.519858 -0.420177 0.686767 4 6 0 1.513589 -1.403800 0.582272 5 6 0 2.714900 -1.112460 -0.067132 6 6 0 2.938623 0.161589 -0.601528 7 1 0 2.123735 2.131227 -0.932752 8 1 0 1.342061 -2.398079 0.989882 9 1 0 3.479011 -1.882900 -0.163506 10 1 0 3.877472 0.382266 -1.106011 11 6 0 -0.809916 -0.709375 1.280413 12 1 0 -1.011033 -0.101326 2.179094 13 6 0 -0.368135 1.868027 0.176670 14 1 0 -0.217829 2.710371 -0.528628 15 1 0 -0.515068 2.269679 1.199678 16 1 0 -0.928775 -1.762946 1.583741 17 16 0 -2.039575 -0.291151 -0.029483 18 8 0 -1.699853 -1.120019 -1.179720 19 8 0 -1.637586 1.327131 -0.228292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399753 0.000000 3 C 2.432515 1.410308 0.000000 4 C 2.804980 2.433012 1.402118 0.000000 5 C 2.422729 2.798181 2.421948 1.396336 0.000000 6 C 1.396767 2.421845 2.801531 2.425397 1.399582 7 H 1.089152 2.162184 3.421246 3.894098 3.408853 8 H 3.893102 3.420850 2.163330 1.088190 2.157494 9 H 3.408414 3.887408 3.408682 2.156063 1.089372 10 H 2.157208 3.408027 3.889927 3.410026 2.159872 11 C 3.774700 2.484181 1.484705 2.523549 3.795087 12 H 4.186381 2.859107 2.161558 3.258833 4.466598 13 C 2.523320 1.498534 2.506912 3.796083 4.295096 14 H 2.675542 2.186264 3.438269 4.599816 4.840239 15 H 3.201286 2.169808 2.927366 4.241590 4.845241 16 H 4.594692 3.428402 2.169362 2.664032 4.052763 17 S 4.268726 3.008897 2.660894 3.773222 4.825039 18 O 4.350749 3.400298 2.983399 3.675780 4.552796 19 O 3.604824 2.447030 2.923180 4.247929 4.992166 6 7 8 9 10 6 C 0.000000 7 H 2.157134 0.000000 8 H 3.410791 4.982183 0.000000 9 H 2.159587 4.306011 2.482392 0.000000 10 H 1.088411 2.482836 4.307133 2.485571 0.000000 11 C 4.283903 4.644720 2.750843 4.675143 5.371992 12 H 4.837434 4.949207 3.496620 5.368639 5.909590 13 C 3.801601 2.740348 4.667520 5.383838 4.677385 14 H 4.057684 2.445741 5.552962 5.907460 4.746044 15 H 4.429037 3.395542 5.028012 5.920714 5.307818 16 H 4.841075 5.551139 2.431617 4.742979 5.910729 17 S 5.031368 4.900710 4.112628 5.745122 6.051764 18 O 4.846884 5.025079 3.948905 5.332477 5.776577 19 O 4.737033 3.910290 4.923356 6.040536 5.663835 11 12 13 14 15 11 C 0.000000 12 H 1.103540 0.000000 13 C 2.838383 2.881210 0.000000 14 H 3.913803 3.983286 1.108864 0.000000 15 H 2.994698 2.612834 1.108810 1.808203 0.000000 16 H 1.102791 1.766973 3.934226 4.997811 4.071943 17 S 1.844668 2.443716 2.738295 3.546412 3.223788 18 O 2.648182 3.576848 3.541424 4.158389 4.307586 19 O 2.666193 2.868548 1.438078 2.004810 2.046348 16 17 18 19 16 H 0.000000 17 S 2.450010 0.000000 18 O 2.940176 1.457902 0.000000 19 O 3.651638 1.679273 2.626335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8981268 0.8232574 0.6840361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6604152044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.758824023551E-01 A.U. after 14 cycles NFock= 13 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=8.17D-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=5.59D-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 0.000112344 -0.000264258 -0.000370883 2 6 -0.000071373 -0.000317729 -0.000653332 3 6 0.000115162 -0.000248497 -0.000406120 4 6 0.000414627 0.000054371 0.000252445 5 6 0.000636185 0.000191225 0.000760647 6 6 0.000423898 0.000094525 0.000411413 7 1 -0.000000772 -0.000036879 -0.000053414 8 1 0.000042844 0.000014981 0.000040373 9 1 0.000056606 0.000057870 0.000123772 10 1 0.000038757 0.000021623 0.000068774 11 6 0.000137487 -0.000410694 -0.000376712 12 1 0.000030051 -0.000062087 -0.000018005 13 6 0.000002843 -0.000116322 -0.000759390 14 1 -0.000045587 -0.000120219 -0.000092845 15 1 0.000086617 0.000030972 -0.000170486 16 1 0.000017486 -0.000037393 -0.000058515 17 16 -0.000720283 -0.000040322 0.000532509 18 8 -0.000702147 0.001020207 -0.000491066 19 8 -0.000574742 0.000168628 0.001260836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260836 RMS 0.000378495 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 = 0.026329184 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 8.76590 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.953334 1.142202 -0.507758 2 6 0 0.736105 0.852429 0.120157 3 6 0 0.521153 -0.423444 0.680991 4 6 0 1.519771 -1.403280 0.586269 5 6 0 2.724279 -1.109570 -0.056003 6 6 0 2.945161 0.162710 -0.595712 7 1 0 2.122980 2.126399 -0.942383 8 1 0 1.350097 -2.396429 0.997424 9 1 0 3.492990 -1.876565 -0.142580 10 1 0 3.886191 0.385527 -1.095157 11 6 0 -0.807930 -0.715610 1.274815 12 1 0 -1.006132 -0.111699 2.177175 13 6 0 -0.366900 1.866036 0.165474 14 1 0 -0.220894 2.698822 -0.552167 15 1 0 -0.499928 2.281133 1.185237 16 1 0 -0.925540 -1.770672 1.573692 17 16 0 -2.043578 -0.291196 -0.026415 18 8 0 -1.707731 -1.109181 -1.185580 19 8 0 -1.644972 1.328344 -0.214899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399962 0.000000 3 C 2.432182 1.410174 0.000000 4 C 2.804345 2.433026 1.402244 0.000000 5 C 2.422585 2.798805 2.422332 1.396288 0.000000 6 C 1.396733 2.422418 2.801671 2.425106 1.399561 7 H 1.089185 2.162271 3.420949 3.893491 3.408625 8 H 3.892477 3.420769 2.163319 1.088201 2.157334 9 H 3.408350 3.888040 3.409053 2.156111 1.089355 10 H 2.157205 3.408523 3.890066 3.409835 2.159907 11 C 3.775395 2.485160 1.484739 2.522930 3.795099 12 H 4.188027 2.862910 2.160637 3.252591 4.460807 13 C 2.522035 1.498690 2.509206 3.798029 4.296356 14 H 2.674379 2.185642 3.438001 4.599260 4.839842 15 H 3.190908 2.168725 2.934554 4.244155 4.840770 16 H 4.594038 3.428482 2.169069 2.662617 4.051437 17 S 4.273362 3.009318 2.663787 3.782799 4.837672 18 O 4.351041 3.394877 2.987013 3.693604 4.573691 19 O 3.614999 2.451180 2.926342 4.256670 5.005899 6 7 8 9 10 6 C 0.000000 7 H 2.156905 0.000000 8 H 3.410499 4.981583 0.000000 9 H 2.159649 4.305849 2.482309 0.000000 10 H 1.088407 2.482516 4.306965 2.485774 0.000000 11 C 4.284391 4.645774 2.749396 4.674905 5.372526 12 H 4.834968 4.952986 3.487638 5.360794 5.906794 13 C 3.801378 2.737634 4.669992 5.385231 4.676524 14 H 4.056805 2.444112 5.552551 5.907187 4.744925 15 H 4.419065 3.380881 5.033632 5.915484 5.294484 16 H 4.840104 5.550791 2.429441 4.741331 5.909714 17 S 5.041591 4.903465 4.122776 5.760249 6.063194 18 O 4.859532 5.020206 3.971501 5.359498 5.790880 19 O 4.751110 3.919642 4.930932 6.056016 5.679571 11 12 13 14 15 11 C 0.000000 12 H 1.103742 0.000000 13 C 2.844299 2.892576 0.000000 14 H 3.916735 3.995614 1.108989 0.000000 15 H 3.013861 2.639286 1.109017 1.808561 0.000000 16 H 1.102867 1.767167 3.939645 4.999218 4.092575 17 S 1.843950 2.442197 2.738927 3.541016 3.235403 18 O 2.649166 3.577056 3.532009 4.136759 4.309732 19 O 2.664138 2.864238 1.437799 2.004984 2.044337 16 17 18 19 16 H 0.000000 17 S 2.449326 0.000000 18 O 2.943293 1.457928 0.000000 19 O 3.649731 1.678488 2.624440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9043047 0.8200489 0.6818396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5573288696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000539 -0.000148 -0.000220 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) = -0.760839640411E-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=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=6.07D-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=2.76D-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 0.000100121 -0.000238017 -0.000329799 2 6 -0.000060359 -0.000283687 -0.000565036 3 6 0.000111082 -0.000224727 -0.000348959 4 6 0.000376559 0.000062199 0.000245735 5 6 0.000562477 0.000183934 0.000681483 6 6 0.000361617 0.000089346 0.000353332 7 1 -0.000001016 -0.000034152 -0.000047524 8 1 0.000039167 0.000015990 0.000038563 9 1 0.000047293 0.000055707 0.000110345 10 1 0.000032209 0.000019679 0.000058009 11 6 0.000120104 -0.000385651 -0.000349735 12 1 0.000025615 -0.000060493 -0.000017601 13 6 -0.000005250 -0.000105000 -0.000682054 14 1 -0.000045089 -0.000116789 -0.000076858 15 1 0.000075435 0.000023392 -0.000165725 16 1 0.000015375 -0.000033806 -0.000056862 17 16 -0.000631436 -0.000025107 0.000450669 18 8 -0.000670534 0.000906316 -0.000432238 19 8 -0.000453371 0.000150868 0.001134254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134254 RMS 0.000337122 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 = 0.029888192 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 9.03180 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.954409 1.138905 -0.513077 2 6 0 0.735236 0.847757 0.110912 3 6 0 0.522514 -0.426703 0.675430 4 6 0 1.526064 -1.402596 0.590561 5 6 0 2.733554 -1.106499 -0.044857 6 6 0 2.951487 0.163905 -0.590116 7 1 0 2.122126 2.121564 -0.951993 8 1 0 1.358353 -2.394542 1.005440 9 1 0 3.506776 -1.869961 -0.121716 10 1 0 3.894488 0.388817 -1.084876 11 6 0 -0.805987 -0.722140 1.269019 12 1 0 -1.001490 -0.122811 2.175261 13 6 0 -0.365645 1.863981 0.154176 14 1 0 -0.224136 2.686820 -0.575923 15 1 0 -0.484909 2.292786 1.170184 16 1 0 -0.922342 -1.778822 1.562931 17 16 0 -2.047519 -0.291168 -0.023457 18 8 0 -1.716080 -1.098419 -1.191412 19 8 0 -1.651839 1.329475 -0.201455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400183 0.000000 3 C 2.431872 1.410028 0.000000 4 C 2.803699 2.433015 1.402385 0.000000 5 C 2.422424 2.799402 2.422732 1.396231 0.000000 6 C 1.396684 2.422986 2.801845 2.424821 1.399546 7 H 1.089217 2.162363 3.420662 3.892874 3.408391 8 H 3.891841 3.420667 2.163314 1.088213 2.157163 9 H 3.408267 3.888642 3.409437 2.156152 1.089337 10 H 2.157196 3.409019 3.890239 3.409646 2.159949 11 C 3.776128 2.486194 1.484771 2.522258 3.795043 12 H 4.190039 2.867012 2.159729 3.246175 4.455010 13 C 2.520636 1.498840 2.511526 3.799937 4.297487 14 H 2.673209 2.185015 3.437644 4.598610 4.839342 15 H 3.180421 2.167699 2.941989 4.246860 4.836317 16 H 4.593325 3.428533 2.168753 2.661154 4.050009 17 S 4.277880 3.009805 2.666811 3.792464 4.850142 18 O 4.351810 3.390073 2.991255 3.712067 4.594985 19 O 3.624699 2.455148 2.929317 4.265040 5.018980 6 7 8 9 10 6 C 0.000000 7 H 2.156670 0.000000 8 H 3.410209 4.980975 0.000000 9 H 2.159711 4.305681 2.482214 0.000000 10 H 1.088404 2.482205 4.306796 2.485975 0.000000 11 C 4.284865 4.646869 2.747867 4.674566 5.373036 12 H 4.832758 4.957208 3.478233 5.352859 5.904309 13 C 3.800999 2.734769 4.672455 5.386472 4.675478 14 H 4.055846 2.442517 5.552047 5.906798 4.743724 15 H 4.409037 3.365944 5.039425 5.910247 5.281052 16 H 4.839044 5.550372 2.427237 4.739560 5.908586 17 S 5.051559 4.906056 4.133132 5.775157 6.074244 18 O 4.872494 5.015719 3.994776 5.386813 5.805316 19 O 4.764475 3.928552 4.938234 6.070754 5.694472 11 12 13 14 15 11 C 0.000000 12 H 1.103943 0.000000 13 C 2.850404 2.904553 0.000000 14 H 3.919614 4.008407 1.109114 0.000000 15 H 3.033585 2.666861 1.109221 1.808909 0.000000 16 H 1.102950 1.767366 3.945189 5.000414 4.113829 17 S 1.843267 2.440672 2.739511 3.535301 3.247051 18 O 2.650203 3.577280 3.522796 4.114944 4.311982 19 O 2.662121 2.860222 1.437521 2.005230 2.042324 16 17 18 19 16 H 0.000000 17 S 2.448625 0.000000 18 O 2.946077 1.457952 0.000000 19 O 3.647839 1.677715 2.622749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9103690 0.8168750 0.6796704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4536223366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000527 -0.000158 -0.000238 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) = -0.762635110463E-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=8.67D-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=2.14D-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 0.000090291 -0.000212732 -0.000288803 2 6 -0.000051144 -0.000251096 -0.000485867 3 6 0.000105076 -0.000202158 -0.000298772 4 6 0.000336540 0.000066339 0.000231534 5 6 0.000492337 0.000173701 0.000604443 6 6 0.000306944 0.000084017 0.000304048 7 1 -0.000000916 -0.000031355 -0.000041588 8 1 0.000035073 0.000016431 0.000035737 9 1 0.000038613 0.000053004 0.000097371 10 1 0.000026566 0.000017861 0.000049089 11 6 0.000104238 -0.000357353 -0.000320377 12 1 0.000021875 -0.000058192 -0.000017312 13 6 -0.000014403 -0.000093682 -0.000612189 14 1 -0.000044731 -0.000113881 -0.000061709 15 1 0.000064870 0.000016080 -0.000161656 16 1 0.000013471 -0.000029697 -0.000054383 17 16 -0.000549707 -0.000015603 0.000382438 18 8 -0.000626609 0.000803503 -0.000375147 19 8 -0.000348385 0.000134813 0.001013144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013144 RMS 0.000298580 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 = 0.034258194 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 = 0.26591 NET REACTION COORDINATE UP TO THIS POINT = 9.29771 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955463 1.135647 -0.518293 2 6 0 0.734435 0.843097 0.101923 3 6 0 0.523919 -0.429948 0.670058 4 6 0 1.532407 -1.401774 0.595063 5 6 0 2.742691 -1.103274 -0.033739 6 6 0 2.957627 0.165176 -0.584684 7 1 0 2.121231 2.116752 -0.961484 8 1 0 1.366728 -2.392461 1.013781 9 1 0 3.520315 -1.863137 -0.101002 10 1 0 3.902427 0.392145 -1.075046 11 6 0 -0.804088 -0.728933 1.263059 12 1 0 -0.997075 -0.134600 2.173364 13 6 0 -0.364390 1.861860 0.142704 14 1 0 -0.227591 2.674298 -0.600021 15 1 0 -0.470017 2.304711 1.154407 16 1 0 -0.919175 -1.787341 1.551533 17 16 0 -2.051398 -0.291085 -0.020576 18 8 0 -1.724798 -1.087707 -1.197190 19 8 0 -1.658221 1.330518 -0.187966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400415 0.000000 3 C 2.431580 1.409872 0.000000 4 C 2.803041 2.432980 1.402539 0.000000 5 C 2.422248 2.799974 2.423148 1.396167 0.000000 6 C 1.396622 2.423549 2.802050 2.424538 1.399536 7 H 1.089250 2.162460 3.420383 3.892246 3.408151 8 H 3.891196 3.420544 2.163315 1.088226 2.156984 9 H 3.408166 3.889217 3.409831 2.156187 1.089319 10 H 2.157183 3.409515 3.890443 3.409459 2.159997 11 C 3.776902 2.487281 1.484805 2.521536 3.794925 12 H 4.192376 2.871391 2.158838 3.239605 4.449211 13 C 2.519130 1.498985 2.513878 3.801812 4.298500 14 H 2.672050 2.184380 3.437181 4.597845 4.838729 15 H 3.169793 2.166735 2.949723 4.249776 4.831930 16 H 4.592557 3.428557 2.168418 2.659653 4.048494 17 S 4.282314 3.010355 2.669928 3.802144 4.862418 18 O 4.352990 3.385783 2.995996 3.730977 4.616526 19 O 3.633978 2.458946 2.932095 4.273015 5.031416 6 7 8 9 10 6 C 0.000000 7 H 2.156429 0.000000 8 H 3.409921 4.980357 0.000000 9 H 2.159773 4.305506 2.482109 0.000000 10 H 1.088402 2.481900 4.306624 2.486175 0.000000 11 C 4.285333 4.648010 2.746254 4.674136 5.373531 12 H 4.830772 4.961823 3.468448 5.344847 5.902097 13 C 3.800477 2.731759 4.674911 5.387571 4.674260 14 H 4.054817 2.440999 5.551420 5.906279 4.742459 15 H 4.398953 3.350655 5.045477 5.905062 5.267508 16 H 4.837907 5.549889 2.425016 4.737688 5.907362 17 S 5.061296 4.908545 4.143581 5.789801 6.084960 18 O 4.885691 5.011592 4.018496 5.414252 5.819840 19 O 4.777181 3.937099 4.945208 6.084753 5.708613 11 12 13 14 15 11 C 0.000000 12 H 1.104142 0.000000 13 C 2.856700 2.917143 0.000000 14 H 3.922422 4.021651 1.109238 0.000000 15 H 3.053916 2.695608 1.109422 1.809249 0.000000 16 H 1.103037 1.767567 3.950855 5.001370 4.135740 17 S 1.842610 2.439151 2.740041 3.529238 3.258758 18 O 2.651273 3.577517 3.513683 4.092788 4.314277 19 O 2.660141 2.856494 1.437242 2.005551 2.040305 16 17 18 19 16 H 0.000000 17 S 2.447905 0.000000 18 O 2.948558 1.457976 0.000000 19 O 3.645969 1.676962 2.621217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9163384 0.8137478 0.6775320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3501062939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.764224350633E-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=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.18D-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 0.000082489 -0.000188431 -0.000248545 2 6 -0.000043449 -0.000219735 -0.000415121 3 6 0.000097533 -0.000180545 -0.000254861 4 6 0.000295671 0.000067446 0.000211740 5 6 0.000425982 0.000160924 0.000530295 6 6 0.000259015 0.000078588 0.000262251 7 1 -0.000000533 -0.000028482 -0.000035722 8 1 0.000030729 0.000016358 0.000032194 9 1 0.000030607 0.000049796 0.000084961 10 1 0.000021691 0.000016154 0.000041736 11 6 0.000089756 -0.000326526 -0.000289639 12 1 0.000018707 -0.000055260 -0.000017140 13 6 -0.000024405 -0.000082057 -0.000549167 14 1 -0.000044629 -0.000111800 -0.000047099 15 1 0.000054956 0.000008893 -0.000158671 16 1 0.000011748 -0.000025219 -0.000051230 17 16 -0.000474493 -0.000010617 0.000324426 18 8 -0.000573637 0.000709513 -0.000320419 19 8 -0.000257737 0.000120998 0.000900010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900010 RMS 0.000262738 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 = 0.039775068 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 = 0.26591 NET REACTION COORDINATE UP TO THIS POINT = 9.56363 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.956524 1.132444 -0.523351 2 6 0 0.733694 0.838463 0.093176 3 6 0 0.525348 -0.433171 0.664849 4 6 0 1.538738 -1.400838 0.599691 5 6 0 2.751654 -1.099927 -0.022699 6 6 0 2.963603 0.166524 -0.579360 7 1 0 2.120360 2.111998 -0.970752 8 1 0 1.375113 -2.390231 1.022296 9 1 0 3.533545 -1.856153 -0.080531 10 1 0 3.910071 0.395524 -1.065539 11 6 0 -0.802234 -0.735948 1.256964 12 1 0 -0.992858 -0.146989 2.171489 13 6 0 -0.363155 1.859677 0.130975 14 1 0 -0.231304 2.661161 -0.624623 15 1 0 -0.455244 2.317014 1.137764 16 1 0 -0.916035 -1.796169 1.539584 17 16 0 -2.055211 -0.290964 -0.017748 18 8 0 -1.733777 -1.077026 -1.202889 19 8 0 -1.664156 1.331467 -0.174405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400659 0.000000 3 C 2.431304 1.409706 0.000000 4 C 2.802371 2.432924 1.402706 0.000000 5 C 2.422058 2.800526 2.423577 1.396095 0.000000 6 C 1.396548 2.424108 2.802281 2.424257 1.399533 7 H 1.089282 2.162563 3.420108 3.891605 3.407903 8 H 3.890540 3.420401 2.163320 1.088240 2.156795 9 H 3.408048 3.889768 3.410237 2.156216 1.089300 10 H 2.157165 3.410012 3.890672 3.409270 2.160051 11 C 3.777719 2.488423 1.484839 2.520762 3.794752 12 H 4.194993 2.876018 2.157965 3.232903 4.443413 13 C 2.517523 1.499128 2.516269 3.803663 4.299408 14 H 2.670922 2.183732 3.436590 4.596937 4.837989 15 H 3.158977 2.165837 2.957825 4.252989 4.827666 16 H 4.591740 3.428555 2.168066 2.658119 4.046903 17 S 4.286694 3.010964 2.673097 3.811761 4.874464 18 O 4.354521 3.381907 3.001106 3.750134 4.638153 19 O 3.642898 2.462588 2.934659 4.280566 5.043221 6 7 8 9 10 6 C 0.000000 7 H 2.156181 0.000000 8 H 3.409633 4.979729 0.000000 9 H 2.159834 4.305323 2.481995 0.000000 10 H 1.088399 2.481599 4.306448 2.486375 0.000000 11 C 4.285799 4.649201 2.744551 4.673621 5.374018 12 H 4.828979 4.966772 3.458333 5.336774 5.900117 13 C 3.799824 2.728611 4.677365 5.388543 4.672885 14 H 4.053726 2.439612 5.550628 5.905612 4.741150 15 H 4.388808 3.334907 5.051901 5.900000 5.253822 16 H 4.836701 5.549347 2.422778 4.735730 5.906055 17 S 5.070818 4.910992 4.154002 5.804133 6.095385 18 O 4.899039 5.007807 4.042419 5.441636 5.834405 19 O 4.789284 3.945372 4.951796 6.098019 5.722073 11 12 13 14 15 11 C 0.000000 12 H 1.104339 0.000000 13 C 2.863199 2.930346 0.000000 14 H 3.925134 4.035333 1.109364 0.000000 15 H 3.074929 2.725606 1.109622 1.809583 0.000000 16 H 1.103130 1.767768 3.956649 5.002044 4.158373 17 S 1.841970 2.437639 2.740517 3.522780 3.270574 18 O 2.652354 3.577758 3.504571 4.070117 4.316574 19 O 2.658182 2.853014 1.436965 2.005953 2.038273 16 17 18 19 16 H 0.000000 17 S 2.447171 0.000000 18 O 2.950767 1.458002 0.000000 19 O 3.644112 1.676230 2.619821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9222281 0.8106801 0.6754282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2475700801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.765621102590E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=9.12D-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= 6 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 0.000076139 -0.000165211 -0.000209718 2 6 -0.000037094 -0.000189539 -0.000352139 3 6 0.000088864 -0.000159892 -0.000216499 4 6 0.000255057 0.000066112 0.000188219 5 6 0.000363776 0.000146152 0.000459781 6 6 0.000217044 0.000073097 0.000226702 7 1 0.000000042 -0.000025548 -0.000030052 8 1 0.000026304 0.000015832 0.000028216 9 1 0.000023340 0.000046145 0.000073231 10 1 0.000017461 0.000014552 0.000035685 11 6 0.000076573 -0.000294072 -0.000258347 12 1 0.000016013 -0.000051808 -0.000017059 13 6 -0.000035194 -0.000070042 -0.000492318 14 1 -0.000044878 -0.000110831 -0.000032659 15 1 0.000045658 0.000001608 -0.000157125 16 1 0.000010180 -0.000020544 -0.000047554 17 16 -0.000405478 -0.000008987 0.000274389 18 8 -0.000514561 0.000623219 -0.000268771 19 8 -0.000179248 0.000109758 0.000796018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796018 RMS 0.000229584 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 = 0.000000062 at pt 48 Maximum DWI gradient std dev = 0.047029286 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 = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 9.82954 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.957623 1.129318 -0.528194 2 6 0 0.733008 0.833869 0.084657 3 6 0 0.526777 -0.436360 0.659778 4 6 0 1.544994 -1.399816 0.604360 5 6 0 2.760404 -1.096497 -0.011787 6 6 0 2.969435 0.167948 -0.574088 7 1 0 2.119579 2.107342 -0.979688 8 1 0 1.383400 -2.387898 1.030834 9 1 0 3.546401 -1.849077 -0.060400 10 1 0 3.917474 0.398960 -1.056233 11 6 0 -0.800428 -0.743144 1.250770 12 1 0 -0.988814 -0.159894 2.169640 13 6 0 -0.361961 1.857435 0.118895 14 1 0 -0.235333 2.647291 -0.649913 15 1 0 -0.440576 2.329823 1.120081 16 1 0 -0.912918 -1.805243 1.527173 17 16 0 -2.058954 -0.290826 -0.014952 18 8 0 -1.742904 -1.066363 -1.208482 19 8 0 -1.669683 1.332319 -0.160729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400914 0.000000 3 C 2.431038 1.409531 0.000000 4 C 2.801689 2.432851 1.402885 0.000000 5 C 2.421856 2.801062 2.424019 1.396016 0.000000 6 C 1.396461 2.424666 2.802533 2.423975 1.399534 7 H 1.089315 2.162670 3.419837 3.890952 3.407649 8 H 3.889873 3.420241 2.163328 1.088256 2.156598 9 H 3.407915 3.890299 3.410654 2.156240 1.089281 10 H 2.157142 3.410513 3.890923 3.409080 2.160109 11 C 3.778581 2.489621 1.484877 2.519934 3.794526 12 H 4.197841 2.880866 2.157113 3.226096 4.437622 13 C 2.515820 1.499272 2.518710 3.805501 4.300227 14 H 2.669853 2.183066 3.435841 4.595850 4.837106 15 H 3.147917 2.165012 2.966381 4.256602 4.823594 16 H 4.590881 3.428533 2.167704 2.656556 4.045246 17 S 4.291052 3.011630 2.676275 3.821237 4.886239 18 O 4.356342 3.378348 3.006452 3.769333 4.659697 19 O 3.651519 2.466088 2.936987 4.287665 5.054404 6 7 8 9 10 6 C 0.000000 7 H 2.155926 0.000000 8 H 3.409344 4.979091 0.000000 9 H 2.159896 4.305132 2.481873 0.000000 10 H 1.088397 2.481300 4.306270 2.486574 0.000000 11 C 4.286264 4.650446 2.742753 4.673026 5.374501 12 H 4.827345 4.971995 3.447939 5.328658 5.898325 13 C 3.799052 2.725322 4.679826 5.389404 4.671364 14 H 4.052584 2.438423 5.549625 5.904775 4.739820 15 H 4.378595 3.318572 5.058829 5.895144 5.239959 16 H 4.835437 5.548758 2.420520 4.733692 5.904675 17 S 5.080139 4.913458 4.164275 5.818095 6.105552 18 O 4.912446 5.004351 4.066297 5.468774 5.848951 19 O 4.800838 3.953462 4.957939 6.110555 5.734929 11 12 13 14 15 11 C 0.000000 12 H 1.104533 0.000000 13 C 2.869913 2.944166 0.000000 14 H 3.927719 4.049432 1.109493 0.000000 15 H 3.096724 2.756960 1.109821 1.809914 0.000000 16 H 1.103225 1.767964 3.962576 5.002388 4.181818 17 S 1.841340 2.436142 2.740935 3.515864 3.282567 18 O 2.653423 3.577996 3.495358 4.046727 4.318836 19 O 2.656216 2.849720 1.436688 2.006443 2.036220 16 17 18 19 16 H 0.000000 17 S 2.446427 0.000000 18 O 2.952733 1.458033 0.000000 19 O 3.642252 1.675525 2.618554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9280497 0.8076857 0.6733636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1468370742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.766839379057E-01 A.U. after 14 cycles NFock= 13 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=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=6.56D-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=2.18D-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 0.000070718 -0.000143274 -0.000173090 2 6 -0.000032026 -0.000160632 -0.000296289 3 6 0.000079438 -0.000140222 -0.000183010 4 6 0.000215908 0.000062873 0.000162742 5 6 0.000306135 0.000129968 0.000393735 6 6 0.000180310 0.000067689 0.000196232 7 1 0.000000709 -0.000022587 -0.000024709 8 1 0.000021971 0.000014918 0.000024071 9 1 0.000016887 0.000042137 0.000062298 10 1 0.000013773 0.000013052 0.000030686 11 6 0.000064644 -0.000261000 -0.000227248 12 1 0.000013719 -0.000047974 -0.000017026 13 6 -0.000046741 -0.000057711 -0.000440947 14 1 -0.000045555 -0.000111232 -0.000017956 15 1 0.000036894 -0.000006063 -0.000157328 16 1 0.000008750 -0.000015855 -0.000043518 17 16 -0.000342583 -0.000009668 0.000230917 18 8 -0.000452146 0.000544235 -0.000221017 19 8 -0.000110803 0.000101348 0.000701457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701457 RMS 0.000199216 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 = 0.056715062 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 = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 10.09546 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.958784 1.126294 -0.532761 2 6 0 0.732367 0.829333 0.076356 3 6 0 0.528182 -0.439500 0.654825 4 6 0 1.551112 -1.398735 0.608989 5 6 0 2.768895 -1.093023 -0.001059 6 6 0 2.975137 0.169447 -0.568817 7 1 0 2.118951 2.102828 -0.988176 8 1 0 1.391485 -2.385512 1.039251 9 1 0 3.558813 -1.841984 -0.040716 10 1 0 3.924681 0.402462 -1.047016 11 6 0 -0.798672 -0.750479 1.244511 12 1 0 -0.984925 -0.173222 2.167822 13 6 0 -0.360834 1.855134 0.106364 14 1 0 -0.239746 2.632547 -0.676092 15 1 0 -0.426003 2.343274 1.101158 16 1 0 -0.909824 -1.814495 1.514400 17 16 0 -2.062619 -0.290687 -0.012170 18 8 0 -1.752059 -1.055707 -1.213948 19 8 0 -1.674835 1.333072 -0.146886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401181 0.000000 3 C 2.430780 1.409346 0.000000 4 C 2.800993 2.432762 1.403074 0.000000 5 C 2.421642 2.801587 2.424472 1.395928 0.000000 6 C 1.396363 2.425224 2.802802 2.423689 1.399541 7 H 1.089346 2.162784 3.419566 3.890286 3.407387 8 H 3.889195 3.420064 2.163340 1.088272 2.156393 9 H 3.407767 3.890815 3.411079 2.156259 1.089260 10 H 2.157114 3.411019 3.891190 3.408884 2.160171 11 C 3.779490 2.490879 1.484918 2.519049 3.794248 12 H 4.200870 2.885904 2.156283 3.219212 4.431844 13 C 2.514024 1.499419 2.521211 3.807339 4.300973 14 H 2.668871 2.182375 3.434898 4.594544 4.836058 15 H 3.136549 2.164269 2.975486 4.260734 4.819792 16 H 4.589991 3.428496 2.167335 2.654963 4.043526 17 S 4.295409 3.012347 2.679418 3.830491 4.897692 18 O 4.358383 3.375002 3.011897 3.788365 4.680974 19 O 3.659897 2.469456 2.939053 4.294281 5.064971 6 7 8 9 10 6 C 0.000000 7 H 2.155662 0.000000 8 H 3.409055 4.978441 0.000000 9 H 2.159959 4.304931 2.481746 0.000000 10 H 1.088395 2.481002 4.306088 2.486772 0.000000 11 C 4.286731 4.651751 2.740849 4.672352 5.374982 12 H 4.825837 4.977427 3.437328 5.320523 5.896679 13 C 3.798172 2.721893 4.682305 5.390172 4.669709 14 H 4.051400 2.437509 5.548354 5.903743 4.738493 15 H 4.368306 3.301503 5.066411 5.890588 5.225883 16 H 4.834122 5.548133 2.418233 4.731581 5.903235 17 S 5.089260 4.915998 4.174280 5.831624 6.115482 18 O 4.925808 5.001204 4.089885 5.495459 5.863403 19 O 4.811890 3.961453 4.963578 6.122363 5.747247 11 12 13 14 15 11 C 0.000000 12 H 1.104726 0.000000 13 C 2.876857 2.958603 0.000000 14 H 3.930138 4.063924 1.109626 0.000000 15 H 3.119414 2.789789 1.110020 1.810246 0.000000 16 H 1.103324 1.768156 3.968644 5.002343 4.206173 17 S 1.840711 2.434664 2.741291 3.508412 3.294809 18 O 2.654455 3.578218 3.485933 4.022387 4.321020 19 O 2.654210 2.846537 1.436413 2.007031 2.034135 16 17 18 19 16 H 0.000000 17 S 2.445678 0.000000 18 O 2.954488 1.458071 0.000000 19 O 3.640369 1.674849 2.617413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9338105 0.8047800 0.6713446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0488014755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000475 -0.000188 -0.000333 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) = -0.767893859544E-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=9.52D-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 0.000065578 -0.000122836 -0.000139398 2 6 -0.000028151 -0.000133104 -0.000247136 3 6 0.000069692 -0.000121784 -0.000153793 4 6 0.000179237 0.000058287 0.000137027 5 6 0.000253645 0.000113160 0.000332936 6 6 0.000148294 0.000062330 0.000169844 7 1 0.000001363 -0.000019650 -0.000019822 8 1 0.000017894 0.000013703 0.000020003 9 1 0.000011331 0.000037877 0.000052287 10 1 0.000010542 0.000011648 0.000026522 11 6 0.000053952 -0.000228346 -0.000197081 12 1 0.000011761 -0.000043914 -0.000016991 13 6 -0.000058998 -0.000045214 -0.000394369 14 1 -0.000046697 -0.000113206 -0.000002538 15 1 0.000028563 -0.000014454 -0.000159520 16 1 0.000007438 -0.000011332 -0.000039290 17 16 -0.000285854 -0.000011755 0.000193006 18 8 -0.000389098 0.000472694 -0.000177840 19 8 -0.000050493 0.000095896 0.000616153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616153 RMS 0.000171840 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 = 0.069852293 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 = 0.26591 NET REACTION COORDINATE UP TO THIS POINT = 10.36137 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.960026 1.123395 -0.536994 2 6 0 0.731764 0.824873 0.068271 3 6 0 0.529541 -0.442577 0.649978 4 6 0 1.557029 -1.397625 0.613503 5 6 0 2.777081 -1.089548 0.009427 6 6 0 2.980711 0.171018 -0.563507 7 1 0 2.118528 2.098503 -0.996109 8 1 0 1.399270 -2.383122 1.047417 9 1 0 3.570708 -1.834957 -0.021593 10 1 0 3.931721 0.406030 -1.037796 11 6 0 -0.796974 -0.757908 1.238230 12 1 0 -0.981176 -0.186876 2.166040 13 6 0 -0.359801 1.852773 0.093282 14 1 0 -0.244620 2.616769 -0.703347 15 1 0 -0.411525 2.357501 1.080783 16 1 0 -0.906753 -1.823857 1.501371 17 16 0 -2.066194 -0.290567 -0.009392 18 8 0 -1.761112 -1.045043 -1.219269 19 8 0 -1.679637 1.333724 -0.132820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401459 0.000000 3 C 2.430526 1.409152 0.000000 4 C 2.800284 2.432661 1.403274 0.000000 5 C 2.421420 2.802105 2.424935 1.395831 0.000000 6 C 1.396254 2.425785 2.803084 2.423399 1.399552 7 H 1.089378 2.162903 3.419293 3.889606 3.407120 8 H 3.888505 3.419872 2.163354 1.088290 2.156181 9 H 3.407607 3.891320 3.411513 2.156272 1.089239 10 H 2.157081 3.411530 3.891470 3.408683 2.160237 11 C 3.780446 2.492197 1.484964 2.518106 3.793918 12 H 4.204031 2.891096 2.155480 3.212284 4.426092 13 C 2.512138 1.499572 2.523781 3.809193 4.301664 14 H 2.668015 2.181653 3.433717 4.592972 4.834823 15 H 3.124816 2.163617 2.985237 4.265504 4.816343 16 H 4.589079 3.428453 2.166967 2.653339 4.041749 17 S 4.299780 3.013107 2.682484 3.839443 4.908772 18 O 4.360561 3.371762 3.017307 3.807024 4.701795 19 O 3.668071 2.472696 2.940832 4.300381 5.074921 6 7 8 9 10 6 C 0.000000 7 H 2.155390 0.000000 8 H 3.408762 4.977780 0.000000 9 H 2.160023 4.304720 2.481614 0.000000 10 H 1.088393 2.480700 4.305901 2.486970 0.000000 11 C 4.287198 4.653118 2.738836 4.671599 5.375463 12 H 4.824424 4.983002 3.426563 5.312396 5.895139 13 C 3.797196 2.718321 4.684817 5.390867 4.667929 14 H 4.050188 2.436961 5.546752 5.902489 4.737198 15 H 4.357943 3.283554 5.074801 5.886435 5.211564 16 H 4.832766 5.547489 2.415904 4.729397 5.901745 17 S 5.098173 4.918655 4.183907 5.844652 6.125182 18 O 4.939000 4.998328 4.112948 5.521476 5.877661 19 O 4.822471 3.969410 4.968659 6.133436 5.759075 11 12 13 14 15 11 C 0.000000 12 H 1.104915 0.000000 13 C 2.884039 2.973651 0.000000 14 H 3.932335 4.078765 1.109764 0.000000 15 H 3.143109 2.824207 1.110218 1.810579 0.000000 16 H 1.103423 1.768340 3.974855 5.001836 4.231536 17 S 1.840078 2.433211 2.741573 3.500330 3.307367 18 O 2.655430 3.578416 3.476176 3.996848 4.323070 19 O 2.652131 2.843383 1.436141 2.007730 2.032009 16 17 18 19 16 H 0.000000 17 S 2.444931 0.000000 18 O 2.956073 1.458119 0.000000 19 O 3.638441 1.674211 2.616399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9395131 0.8019799 0.6693802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9544495096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000459 -0.000194 -0.000365 Rot= 1.000000 0.000240 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) = -0.768800179837E-01 A.U. after 14 cycles NFock= 13 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=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=6.38D-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=6.46D-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=5.42D-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 0.000060321 -0.000104198 -0.000109393 2 6 -0.000025463 -0.000107162 -0.000204334 3 6 0.000060022 -0.000104761 -0.000128400 4 6 0.000146070 0.000052880 0.000112602 5 6 0.000206843 0.000096493 0.000278209 6 6 0.000120584 0.000057123 0.000146737 7 1 0.000001913 -0.000016808 -0.000015506 8 1 0.000014214 0.000012294 0.000016223 9 1 0.000006745 0.000033497 0.000043319 10 1 0.000007711 0.000010333 0.000023011 11 6 0.000044510 -0.000197169 -0.000168588 12 1 0.000010093 -0.000039793 -0.000016915 13 6 -0.000071793 -0.000032768 -0.000351946 14 1 -0.000048297 -0.000116869 0.000014003 15 1 0.000020562 -0.000023875 -0.000163838 16 1 0.000006246 -0.000007147 -0.000035043 17 16 -0.000235492 -0.000014403 0.000160005 18 8 -0.000328039 0.000408909 -0.000139862 19 8 0.000003251 0.000093427 0.000539716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539716 RMS 0.000147749 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 80 Maximum DWI gradient std dev = 0.087694442 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 = 0.26591 NET REACTION COORDINATE UP TO THIS POINT = 10.62728 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.961356 1.120645 -0.540845 2 6 0 0.731188 0.820508 0.060407 3 6 0 0.530832 -0.445577 0.645236 4 6 0 1.562694 -1.396510 0.617844 5 6 0 2.784916 -1.086116 0.019616 6 6 0 2.986152 0.172654 -0.558133 7 1 0 2.118342 2.094408 -1.003393 8 1 0 1.406674 -2.380771 1.055226 9 1 0 3.582019 -1.828074 -0.003140 10 1 0 3.938605 0.409662 -1.028512 11 6 0 -0.795341 -0.765384 1.231971 12 1 0 -0.977561 -0.200755 2.164303 13 6 0 -0.358898 1.850339 0.079568 14 1 0 -0.250038 2.599795 -0.731825 15 1 0 -0.397163 2.372605 1.058749 16 1 0 -0.903712 -1.833262 1.488200 17 16 0 -2.069667 -0.290480 -0.006607 18 8 0 -1.769932 -1.034353 -1.224433 19 8 0 -1.684107 1.334277 -0.118483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401748 0.000000 3 C 2.430275 1.408949 0.000000 4 C 2.799564 2.432551 1.403482 0.000000 5 C 2.421190 2.802619 2.425404 1.395725 0.000000 6 C 1.396135 2.426348 2.803373 2.423103 1.399568 7 H 1.089408 2.163028 3.419019 3.888915 3.406846 8 H 3.887805 3.419668 2.163369 1.088309 2.155962 9 H 3.407435 3.891819 3.411953 2.156279 1.089216 10 H 2.157042 3.412046 3.891758 3.408474 2.160305 11 C 3.781450 2.493574 1.485016 2.517102 3.793536 12 H 4.207274 2.896408 2.154705 3.205349 4.420383 13 C 2.510168 1.499736 2.526426 3.811074 4.302317 14 H 2.667325 2.180895 3.432251 4.591085 4.833379 15 H 3.112671 2.163069 2.995717 4.271026 4.813333 16 H 4.588159 3.428408 2.166604 2.651684 4.039919 17 S 4.304164 3.013897 2.685433 3.848024 4.919421 18 O 4.362776 3.368520 3.022555 3.825119 4.721968 19 O 3.676061 2.475805 2.942296 4.305937 5.084244 6 7 8 9 10 6 C 0.000000 7 H 2.155108 0.000000 8 H 3.408468 4.977109 0.000000 9 H 2.160089 4.304500 2.481479 0.000000 10 H 1.088392 2.480395 4.305712 2.487167 0.000000 11 C 4.287666 4.654548 2.736710 4.670769 5.375943 12 H 4.823081 4.988656 3.415713 5.304313 5.893671 13 C 3.796136 2.714608 4.687371 5.391510 4.666039 14 H 4.048964 2.436881 5.544753 5.900988 4.735973 15 H 4.347518 3.264597 5.084135 5.882788 5.196988 16 H 4.831378 5.546840 2.413527 4.727145 5.900218 17 S 5.106856 4.921452 4.193060 5.857112 6.134641 18 O 4.951884 4.995666 4.135276 5.546614 5.891601 19 O 4.832595 3.977371 4.973138 6.143765 5.770438 11 12 13 14 15 11 C 0.000000 12 H 1.105103 0.000000 13 C 2.891457 2.989289 0.000000 14 H 3.934245 4.093889 1.109907 0.000000 15 H 3.167891 2.860296 1.110415 1.810916 0.000000 16 H 1.103521 1.768516 3.981203 5.000780 4.257973 17 S 1.839433 2.431788 2.741762 3.491515 3.320283 18 O 2.656330 3.578584 3.465961 3.969858 4.324902 19 O 2.649945 2.840183 1.435870 2.008551 2.029834 16 17 18 19 16 H 0.000000 17 S 2.444192 0.000000 18 O 2.957528 1.458180 0.000000 19 O 3.636447 1.673621 2.615511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9451554 0.7993027 0.6674819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8648371934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000441 -0.000199 -0.000400 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) = -0.769575055389E-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=9.87D-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 0.000054667 -0.000087607 -0.000083655 2 6 -0.000023886 -0.000083070 -0.000167685 3 6 0.000050794 -0.000089386 -0.000106519 4 6 0.000117187 0.000047177 0.000090715 5 6 0.000166278 0.000080774 0.000230281 6 6 0.000096920 0.000052080 0.000126361 7 1 0.000002292 -0.000014152 -0.000011840 8 1 0.000011045 0.000010800 0.000012900 9 1 0.000003167 0.000029166 0.000035507 10 1 0.000005265 0.000009109 0.000020012 11 6 0.000036358 -0.000168467 -0.000142510 12 1 0.000008678 -0.000035775 -0.000016761 13 6 -0.000084864 -0.000020583 -0.000313304 14 1 -0.000050282 -0.000122157 0.000031926 15 1 0.000012807 -0.000034572 -0.000170218 16 1 0.000005171 -0.000003454 -0.000030965 17 16 -0.000191832 -0.000016980 0.000131584 18 8 -0.000271414 0.000353205 -0.000107571 19 8 0.000051649 0.000093893 0.000471742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471742 RMS 0.000127297 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 = 0.000000086 at pt 15 Maximum DWI gradient std dev = 0.111571949 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 10.89318 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962768 1.118060 -0.544282 2 6 0 0.730628 0.816253 0.052777 3 6 0 0.532037 -0.448486 0.640607 4 6 0 1.568065 -1.395411 0.621972 5 6 0 2.792363 -1.082762 0.029457 6 6 0 2.991441 0.174346 -0.552687 7 1 0 2.118404 2.090577 -1.009966 8 1 0 1.413639 -2.378495 1.062608 9 1 0 3.592692 -1.821404 0.014549 10 1 0 3.945323 0.413346 -1.019144 11 6 0 -0.793781 -0.772867 1.225780 12 1 0 -0.974080 -0.214760 2.162622 13 6 0 -0.358162 1.847814 0.065169 14 1 0 -0.256079 2.581478 -0.761596 15 1 0 -0.382961 2.388632 1.034890 16 1 0 -0.900711 -1.842647 1.474995 17 16 0 -2.073023 -0.290439 -0.003812 18 8 0 -1.778396 -1.023615 -1.229437 19 8 0 -1.688247 1.334733 -0.103847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402047 0.000000 3 C 2.430025 1.408740 0.000000 4 C 2.798834 2.432435 1.403697 0.000000 5 C 2.420954 2.803133 2.425878 1.395611 0.000000 6 C 1.396006 2.426913 2.803665 2.422801 1.399588 7 H 1.089438 2.163157 3.418742 3.888215 3.406568 8 H 3.887098 3.419455 2.163386 1.088329 2.155737 9 H 3.407255 3.892314 3.412398 2.156281 1.089192 10 H 2.156997 3.412567 3.892049 3.408258 2.160375 11 C 3.782497 2.495007 1.485074 2.516041 3.793106 12 H 4.210559 2.901803 2.153960 3.198443 4.414738 13 C 2.508125 1.499912 2.529147 3.812990 4.302948 14 H 2.666852 2.180094 3.430450 4.588835 4.831709 15 H 3.100093 2.162637 3.006978 4.277380 4.810837 16 H 4.587241 3.428370 2.166254 2.650004 4.038044 17 S 4.308548 3.014701 2.688232 3.856175 4.929590 18 O 4.364919 3.365172 3.027530 3.842492 4.741323 19 O 3.683862 2.478771 2.943424 4.310924 5.092928 6 7 8 9 10 6 C 0.000000 7 H 2.154818 0.000000 8 H 3.408172 4.976431 0.000000 9 H 2.160157 4.304271 2.481340 0.000000 10 H 1.088390 2.480085 4.305518 2.487363 0.000000 11 C 4.288131 4.656038 2.734478 4.669867 5.376420 12 H 4.821790 4.994332 3.404847 5.296313 5.892255 13 C 3.795008 2.710762 4.689974 5.392121 4.664056 14 H 4.047753 2.437383 5.542292 5.899220 4.734860 15 H 4.337055 3.244549 5.094510 5.879737 5.182166 16 H 4.829970 5.546201 2.411102 4.724831 5.898668 17 S 5.115279 4.924392 4.201671 5.868945 6.143834 18 O 4.964317 4.993136 4.156712 5.570687 5.905085 19 O 4.842255 3.985341 4.976985 6.153335 5.781334 11 12 13 14 15 11 C 0.000000 12 H 1.105289 0.000000 13 C 2.899095 3.005474 0.000000 14 H 3.935786 4.109200 1.110056 0.000000 15 H 3.193788 2.898077 1.110610 1.811257 0.000000 16 H 1.103618 1.768681 3.987666 4.999077 4.285496 17 S 1.838775 2.430399 2.741830 3.481871 3.333561 18 O 2.657147 3.578719 3.455167 3.941195 4.326412 19 O 2.647632 2.836872 1.435599 2.009505 2.027608 16 17 18 19 16 H 0.000000 17 S 2.443468 0.000000 18 O 2.958901 1.458255 0.000000 19 O 3.634378 1.673094 2.614744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9507314 0.7967641 0.6656622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7810023491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000420 -0.000205 -0.000437 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) = -0.770236178461E-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=1.00D-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=1.91D-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 0.000048597 -0.000073254 -0.000062504 2 6 -0.000023303 -0.000061117 -0.000137074 3 6 0.000042344 -0.000075890 -0.000087962 4 6 0.000093067 0.000041647 0.000072233 5 6 0.000132338 0.000066746 0.000189668 6 6 0.000077155 0.000047261 0.000108475 7 1 0.000002470 -0.000011769 -0.000008858 8 1 0.000008453 0.000009338 0.000010143 9 1 0.000000574 0.000025070 0.000028927 10 1 0.000003212 0.000007984 0.000017431 11 6 0.000029506 -0.000143094 -0.000119576 12 1 0.000007480 -0.000032022 -0.000016516 13 6 -0.000097741 -0.000008926 -0.000278368 14 1 -0.000052496 -0.000128764 0.000051203 15 1 0.000005259 -0.000046607 -0.000178314 16 1 0.000004228 -0.000000360 -0.000027253 17 16 -0.000154994 -0.000019100 0.000107343 18 8 -0.000221452 0.000305972 -0.000080873 19 8 0.000095302 0.000096885 0.000411876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411876 RMS 0.000110809 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 114 Maximum DWI gradient std dev = 0.142392931 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 11.15908 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.964245 1.115651 -0.547293 2 6 0 0.730072 0.812119 0.045394 3 6 0 0.533147 -0.451298 0.636108 4 6 0 1.573121 -1.394343 0.625875 5 6 0 2.799397 -1.079514 0.038917 6 6 0 2.996557 0.176084 -0.547184 7 1 0 2.118695 2.087030 -1.015807 8 1 0 1.420144 -2.376314 1.069541 9 1 0 3.602702 -1.814994 0.031411 10 1 0 3.951851 0.417069 -1.009709 11 6 0 -0.792301 -0.780320 1.219694 12 1 0 -0.970736 -0.228814 2.161008 13 6 0 -0.357629 1.845170 0.050078 14 1 0 -0.262805 2.561706 -0.792624 15 1 0 -0.368988 2.405542 1.009104 16 1 0 -0.897763 -1.851965 1.461842 17 16 0 -2.076251 -0.290449 -0.001008 18 8 0 -1.786410 -1.012806 -1.234284 19 8 0 -1.692045 1.335099 -0.088913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402353 0.000000 3 C 2.429775 1.408526 0.000000 4 C 2.798101 2.432317 1.403918 0.000000 5 C 2.420716 2.803645 2.426352 1.395489 0.000000 6 C 1.395870 2.427477 2.803958 2.422495 1.399612 7 H 1.089467 2.163290 3.418465 3.887510 3.406288 8 H 3.886388 3.419237 2.163403 1.088351 2.155508 9 H 3.407069 3.892804 3.412843 2.156278 1.089168 10 H 2.156947 3.413088 3.892340 3.408035 2.160446 11 C 3.783582 2.496490 1.485140 2.514929 3.792630 12 H 4.213857 2.907251 2.153249 3.191598 4.409179 13 C 2.506023 1.500103 2.531932 3.814942 4.303570 14 H 2.666649 2.179251 3.428266 4.586185 4.829806 15 H 3.087097 2.162329 3.019025 4.284598 4.808903 16 H 4.586334 3.428340 2.165919 2.648306 4.036135 17 S 4.312906 3.015503 2.690863 3.863869 4.939248 18 O 4.366887 3.361638 3.032161 3.859043 4.759740 19 O 3.691440 2.481572 2.944206 4.315332 5.100956 6 7 8 9 10 6 C 0.000000 7 H 2.154522 0.000000 8 H 3.407875 4.975750 0.000000 9 H 2.160226 4.304038 2.481200 0.000000 10 H 1.088388 2.479772 4.305323 2.487557 0.000000 11 C 4.288591 4.657581 2.732152 4.668899 5.376891 12 H 4.820546 4.999987 3.394019 5.288429 5.890880 13 C 3.793829 2.706804 4.692623 5.392715 4.662000 14 H 4.046588 2.438580 5.539316 5.897176 4.733912 15 H 4.326594 3.223397 5.105957 5.877341 5.167135 16 H 4.828550 5.545579 2.408637 4.722466 5.897104 17 S 5.123412 4.927454 4.209713 5.880119 6.152729 18 O 4.976178 4.990648 4.177170 5.593570 5.917991 19 O 4.851425 3.993279 4.980193 6.162136 5.791736 11 12 13 14 15 11 C 0.000000 12 H 1.105473 0.000000 13 C 2.906912 3.022140 0.000000 14 H 3.936868 4.124574 1.110208 0.000000 15 H 3.220755 2.937484 1.110800 1.811597 0.000000 16 H 1.103712 1.768835 3.994199 4.996627 4.314040 17 S 1.838101 2.429048 2.741740 3.471316 3.347154 18 O 2.657877 3.578823 3.443694 3.910700 4.327468 19 O 2.645182 2.833417 1.435325 2.010597 2.025332 16 17 18 19 16 H 0.000000 17 S 2.442764 0.000000 18 O 2.960233 1.458348 0.000000 19 O 3.632231 1.672647 2.614085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9562342 0.7943752 0.6639330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7038200875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000397 -0.000211 -0.000474 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) = -0.770801860062E-01 A.U. after 15 cycles NFock= 14 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=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 0.000042509 -0.000061277 -0.000045949 2 6 -0.000023641 -0.000041652 -0.000112295 3 6 0.000034940 -0.000064385 -0.000072707 4 6 0.000073964 0.000036618 0.000057524 5 6 0.000105035 0.000054905 0.000156629 6 6 0.000061163 0.000042947 0.000093085 7 1 0.000002459 -0.000009727 -0.000006548 8 1 0.000006443 0.000008018 0.000007973 9 1 -0.000001124 0.000021382 0.000023595 10 1 0.000001563 0.000006977 0.000015233 11 6 0.000023962 -0.000121744 -0.000100286 12 1 0.000006511 -0.000028692 -0.000016234 13 6 -0.000109749 0.000001810 -0.000247366 14 1 -0.000054693 -0.000136097 0.000071408 15 1 -0.000002045 -0.000059748 -0.000187470 16 1 0.000003430 0.000002106 -0.000024003 17 16 -0.000125151 -0.000020366 0.000087302 18 8 -0.000179757 0.000267159 -0.000059699 19 8 0.000134181 0.000101765 0.000359808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359808 RMS 0.000098436 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 = 0.179865905 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 11.42497 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.965762 1.113420 -0.549893 2 6 0 0.729514 0.808109 0.038270 3 6 0 0.534159 -0.454012 0.631751 4 6 0 1.577868 -1.393310 0.629564 5 6 0 2.806021 -1.076379 0.047989 6 6 0 3.001482 0.177859 -0.541647 7 1 0 2.119178 2.083771 -1.020939 8 1 0 1.426206 -2.374234 1.076043 9 1 0 3.612062 -1.808860 0.047437 10 1 0 3.958164 0.420815 -1.000251 11 6 0 -0.790904 -0.787724 1.213734 12 1 0 -0.967530 -0.242867 2.159466 13 6 0 -0.357329 1.842367 0.034334 14 1 0 -0.270255 2.540428 -0.824754 15 1 0 -0.355332 2.423208 0.981383 16 1 0 -0.894878 -1.861185 1.448791 17 16 0 -2.079350 -0.290509 0.001804 18 8 0 -1.793937 -1.001908 -1.238982 19 8 0 -1.695478 1.335383 -0.073717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402661 0.000000 3 C 2.429529 1.408309 0.000000 4 C 2.797370 2.432197 1.404141 0.000000 5 C 2.420479 2.804152 2.426823 1.395362 0.000000 6 C 1.395729 2.428036 2.804248 2.422186 1.399639 7 H 1.089496 2.163423 3.418188 3.886807 3.406010 8 H 3.885681 3.419015 2.163422 1.088373 2.155275 9 H 3.406880 3.893289 3.413286 2.156270 1.089143 10 H 2.156893 3.413606 3.892629 3.407808 2.160516 11 C 3.784698 2.498013 1.485214 2.513776 3.792117 12 H 4.217148 2.912727 2.152572 3.184834 4.403721 13 C 2.503884 1.500310 2.534761 3.816922 4.304189 14 H 2.666772 2.178365 3.425662 4.583109 4.827675 15 H 3.073732 2.162151 3.031804 4.292651 4.807544 16 H 4.585442 3.428316 2.165604 2.646604 4.034207 17 S 4.317211 3.016290 2.693324 3.871110 4.948390 18 O 4.368615 3.357878 3.036423 3.874755 4.777181 19 O 3.698741 2.484179 2.944640 4.319162 5.108316 6 7 8 9 10 6 C 0.000000 7 H 2.154224 0.000000 8 H 3.407579 4.975073 0.000000 9 H 2.160297 4.303801 2.481057 0.000000 10 H 1.088386 2.479459 4.305126 2.487748 0.000000 11 C 4.289045 4.659165 2.729753 4.667878 5.377355 12 H 4.819344 5.005595 3.383269 5.280688 5.889545 13 C 3.792618 2.702769 4.695304 5.393301 4.659898 14 H 4.045509 2.440576 5.535785 5.894863 4.733189 15 H 4.316180 3.201204 5.118427 5.875617 5.151960 16 H 4.827129 5.544978 2.406158 4.720068 5.895537 17 S 5.131234 4.930602 4.217205 5.890640 6.161304 18 O 4.987401 4.988128 4.196659 5.615236 5.930244 19 O 4.860067 4.001113 4.982783 6.170164 5.801600 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 C 2.914850 3.039199 0.000000 14 H 3.937398 4.139865 1.110361 0.000000 15 H 3.248660 2.978358 1.110982 1.811935 0.000000 16 H 1.103803 1.768980 4.000743 4.993331 4.343455 17 S 1.837414 2.427739 2.741455 3.459801 3.360963 18 O 2.658527 3.578902 3.431483 3.878316 4.327935 19 O 2.642606 2.829821 1.435043 2.011827 2.023015 16 17 18 19 16 H 0.000000 17 S 2.442082 0.000000 18 O 2.961552 1.458458 0.000000 19 O 3.630019 1.672300 2.613516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9616610 0.7921385 0.6623014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6337895173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000371 -0.000219 -0.000510 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) = -0.771290453267E-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 0.000036698 -0.000051560 -0.000033493 2 6 -0.000024532 -0.000024895 -0.000093198 3 6 0.000028797 -0.000055108 -0.000060630 4 6 0.000059481 0.000032369 0.000046485 5 6 0.000084182 0.000045619 0.000130877 6 6 0.000048850 0.000039185 0.000080426 7 1 0.000002311 -0.000008058 -0.000004828 8 1 0.000004973 0.000006904 0.000006356 9 1 -0.000002092 0.000018249 0.000019461 10 1 0.000000332 0.000006122 0.000013414 11 6 0.000019660 -0.000104729 -0.000084944 12 1 0.000005754 -0.000025907 -0.000015968 13 6 -0.000120232 0.000011260 -0.000220918 14 1 -0.000056586 -0.000143316 0.000091681 15 1 -0.000009009 -0.000073476 -0.000196713 16 1 0.000002791 0.000003981 -0.000021352 17 16 -0.000102063 -0.000020831 0.000071420 18 8 -0.000147209 0.000236589 -0.000043390 19 8 0.000167894 0.000107602 0.000315313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315313 RMS 0.000089984 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 = 0.221839735 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 11.69087 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.967296 1.111366 -0.552110 2 6 0 0.728955 0.804219 0.031407 3 6 0 0.535085 -0.456639 0.627541 4 6 0 1.582334 -1.392310 0.633065 5 6 0 2.812263 -1.073346 0.056692 6 6 0 3.006212 0.179673 -0.536097 7 1 0 2.119804 2.080791 -1.025415 8 1 0 1.431877 -2.372250 1.082161 9 1 0 3.620827 -1.802981 0.062671 10 1 0 3.964248 0.424586 -0.990811 11 6 0 -0.789588 -0.795073 1.207899 12 1 0 -0.964454 -0.256909 2.157991 13 6 0 -0.357279 1.839362 0.018017 14 1 0 -0.278432 2.517652 -0.857736 15 1 0 -0.342086 2.441418 0.951804 16 1 0 -0.892065 -1.870301 1.435843 17 16 0 -2.082327 -0.290608 0.004623 18 8 0 -1.801010 -0.990912 -1.243538 19 8 0 -1.698509 1.335596 -0.058334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402969 0.000000 3 C 2.429289 1.408092 0.000000 4 C 2.796647 2.432075 1.404365 0.000000 5 C 2.420243 2.804650 2.427289 1.395231 0.000000 6 C 1.395584 2.428584 2.804534 2.421879 1.399668 7 H 1.089523 2.163555 3.417916 3.886112 3.405736 8 H 3.884984 3.418793 2.163442 1.088397 2.155042 9 H 3.406690 3.893764 3.413724 2.156259 1.089118 10 H 2.156836 3.414114 3.892914 3.407580 2.160586 11 C 3.785836 2.499568 1.485299 2.512596 3.791575 12 H 4.220425 2.918216 2.151927 3.178155 4.398366 13 C 2.501734 1.500534 2.537607 3.818912 4.304806 14 H 2.667272 2.177442 3.422611 4.579601 4.825333 15 H 3.060072 2.162100 3.045211 4.301448 4.806735 16 H 4.584566 3.428295 2.165307 2.644915 4.032275 17 S 4.321450 3.017062 2.695633 3.877941 4.957055 18 O 4.370100 3.353909 3.040350 3.889701 4.793713 19 O 3.705702 2.486563 2.944737 4.322434 5.115007 6 7 8 9 10 6 C 0.000000 7 H 2.153927 0.000000 8 H 3.407287 4.974405 0.000000 9 H 2.160368 4.303567 2.480913 0.000000 10 H 1.088385 2.479151 4.304929 2.487934 0.000000 11 C 4.289492 4.660778 2.727307 4.666817 5.377811 12 H 4.818185 5.011144 3.372608 5.273093 5.888251 13 C 3.791396 2.698700 4.697995 5.393884 4.657781 14 H 4.044562 2.443461 5.531682 5.892303 4.732755 15 H 4.305861 3.178105 5.131797 5.874534 5.136719 16 H 4.825713 5.544392 2.403695 4.717661 5.893974 17 S 5.138751 4.933803 4.224210 5.900559 6.169559 18 O 4.998012 4.985552 4.215274 5.635775 5.941861 19 O 4.868143 4.008751 4.984794 6.177430 5.810876 11 12 13 14 15 11 C 0.000000 12 H 1.105837 0.000000 13 C 2.922833 3.056551 0.000000 14 H 3.937293 4.154928 1.110512 0.000000 15 H 3.277303 3.020463 1.111153 1.812264 0.000000 16 H 1.103891 1.769117 4.007221 4.989106 4.373521 17 S 1.836717 2.426472 2.740937 3.447321 3.374841 18 O 2.659111 3.578964 3.418527 3.844101 4.327687 19 O 2.639931 2.826129 1.434750 2.013187 2.020669 16 17 18 19 16 H 0.000000 17 S 2.441422 0.000000 18 O 2.962868 1.458585 0.000000 19 O 3.627767 1.672070 2.613016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9670177 0.7900460 0.6607663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5708761143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.000346 -0.000229 -0.000543 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) = -0.771719667407E-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=1.04D-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 0.000031648 -0.000043913 -0.000024394 2 6 -0.000025680 -0.000011056 -0.000079353 3 6 0.000023946 -0.000048006 -0.000051594 4 6 0.000049121 0.000028980 0.000038590 5 6 0.000069080 0.000038824 0.000111826 6 6 0.000039958 0.000036245 0.000070701 7 1 0.000002096 -0.000006747 -0.000003585 8 1 0.000003959 0.000006016 0.000005202 9 1 -0.000002525 0.000015741 0.000016410 10 1 -0.000000507 0.000005449 0.000011996 11 6 0.000016479 -0.000092055 -0.000073520 12 1 0.000005209 -0.000023751 -0.000015811 13 6 -0.000128631 0.000019033 -0.000199724 14 1 -0.000057919 -0.000149568 0.000110946 15 1 -0.000015489 -0.000087071 -0.000205032 16 1 0.000002315 0.000005374 -0.000019351 17 16 -0.000085196 -0.000020608 0.000059694 18 8 -0.000123774 0.000213717 -0.000031177 19 8 0.000195911 0.000113396 0.000278174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278174 RMS 0.000084847 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 = 0.264332278 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 11.95677 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.968837 1.109486 -0.553981 2 6 0 0.728402 0.800438 0.024795 3 6 0 0.535943 -0.459195 0.623465 4 6 0 1.586565 -1.391338 0.636404 5 6 0 2.818177 -1.070389 0.065067 6 6 0 3.010763 0.181537 -0.530541 7 1 0 2.120536 2.078084 -1.029295 8 1 0 1.437227 -2.370352 1.087944 9 1 0 3.629082 -1.797308 0.077202 10 1 0 3.970117 0.428398 -0.981402 11 6 0 -0.788342 -0.802377 1.202162 12 1 0 -0.961485 -0.270966 2.156571 13 6 0 -0.357483 1.836111 0.001227 14 1 0 -0.287305 2.493444 -0.891270 15 1 0 -0.329335 2.459916 0.920512 16 1 0 -0.889323 -1.879327 1.422949 17 16 0 -2.085203 -0.290725 0.007457 18 8 0 -1.807737 -0.979824 -1.247949 19 8 0 -1.701103 1.335749 -0.042864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403271 0.000000 3 C 2.429058 1.407878 0.000000 4 C 2.795938 2.431952 1.404587 0.000000 5 C 2.420012 2.805133 2.427747 1.395099 0.000000 6 C 1.395439 2.429116 2.804817 2.421577 1.399699 7 H 1.089550 2.163683 3.417650 3.885431 3.405469 8 H 3.884302 3.418571 2.163464 1.088420 2.154809 9 H 3.406502 3.894223 3.414155 2.156245 1.089094 10 H 2.156778 3.414610 3.893195 3.407353 2.160654 11 C 3.786990 2.501144 1.485394 2.511402 3.791015 12 H 4.223686 2.923712 2.151310 3.171546 4.393098 13 C 2.499600 1.500773 2.540436 3.820890 4.305419 14 H 2.668197 2.176489 3.419098 4.575665 4.822811 15 H 3.046208 2.162171 3.059110 4.310864 4.806420 16 H 4.583703 3.428266 2.165026 2.643257 4.030358 17 S 4.325627 3.017833 2.697824 3.884431 4.965313 18 O 4.371420 3.349807 3.044023 3.904025 4.809500 19 O 3.712262 2.488701 2.944519 4.325179 5.121039 6 7 8 9 10 6 C 0.000000 7 H 2.153637 0.000000 8 H 3.406999 4.973751 0.000000 9 H 2.160439 4.303337 2.480767 0.000000 10 H 1.088383 2.478852 4.304733 2.488114 0.000000 11 C 4.289935 4.662406 2.724839 4.665732 5.378261 12 H 4.817061 5.016636 3.362025 5.265625 5.886992 13 C 3.790180 2.694644 4.700667 5.394460 4.655677 14 H 4.043796 2.447299 5.527007 5.889531 4.732671 15 H 4.295674 3.154269 5.145898 5.874027 5.121487 16 H 4.824309 5.543813 2.401286 4.715268 5.892424 17 S 5.146002 4.937039 4.230818 5.909967 6.177530 18 O 5.008130 4.982965 4.233173 5.655378 5.952959 19 O 4.875624 4.016097 4.986284 6.183958 5.819525 11 12 13 14 15 11 C 0.000000 12 H 1.106017 0.000000 13 C 2.930786 3.074101 0.000000 14 H 3.936487 4.169629 1.110658 0.000000 15 H 3.306444 3.063522 1.111310 1.812580 0.000000 16 H 1.103977 1.769247 4.013555 4.983890 4.403982 17 S 1.836016 2.425247 2.740162 3.433911 3.388624 18 O 2.659642 3.579019 3.404874 3.808218 4.326628 19 O 2.637197 2.822425 1.434441 2.014665 2.018314 16 17 18 19 16 H 0.000000 17 S 2.440779 0.000000 18 O 2.964167 1.458729 0.000000 19 O 3.625508 1.671970 2.612562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9723210 0.7880795 0.6593175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5144893967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoIRC.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) = -0.772105915835E-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=7.52D-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=1.49D-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 0.000027658 -0.000038033 -0.000017779 2 6 -0.000026792 -0.000000141 -0.000070178 3 6 0.000020309 -0.000042920 -0.000045322 4 6 0.000042207 0.000026421 0.000033152 5 6 0.000058791 0.000034249 0.000098597 6 6 0.000034090 0.000034301 0.000063951 7 1 0.000001876 -0.000005742 -0.000002698 8 1 0.000003310 0.000005333 0.000004410 9 1 -0.000002605 0.000013841 0.000014284 10 1 -0.000001024 0.000004974 0.000010998 11 6 0.000014243 -0.000083427 -0.000065707 12 1 0.000004862 -0.000022258 -0.000015842 13 6 -0.000134682 0.000024821 -0.000184298 14 1 -0.000058534 -0.000154232 0.000128239 15 1 -0.000021344 -0.000099836 -0.000211664 16 1 0.000001992 0.000006419 -0.000017994 17 16 -0.000073739 -0.000019859 0.000052038 18 8 -0.000108624 0.000197758 -0.000022286 19 8 0.000218007 0.000118332 0.000248102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248102 RMS 0.000082157 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 = 0.000000165 at pt 27 Maximum DWI gradient std dev = 0.302661741 at pt 180 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 12.22267 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001391 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 -12.22267 2 -0.07176 -11.95677 3 -0.07172 -11.69087 4 -0.07167 -11.42497 5 -0.07162 -11.15908 6 -0.07155 -10.89318 7 -0.07147 -10.62728 8 -0.07138 -10.36137 9 -0.07128 -10.09546 10 -0.07115 -9.82954 11 -0.07101 -9.56363 12 -0.07086 -9.29771 13 -0.07068 -9.03180 14 -0.07047 -8.76590 15 -0.07025 -8.50000 16 -0.07000 -8.23411 17 -0.06972 -7.96824 18 -0.06942 -7.70237 19 -0.06908 -7.43653 20 -0.06871 -7.17070 21 -0.06830 -6.90490 22 -0.06784 -6.63913 23 -0.06734 -6.37338 24 -0.06678 -6.10764 25 -0.06615 -5.84192 26 -0.06544 -5.57623 27 -0.06464 -5.31059 28 -0.06372 -5.04512 29 -0.06264 -4.78002 30 -0.06134 -4.51532 31 -0.05966 -4.25065 32 -0.05745 -3.98616 33 -0.05449 -3.72147 34 -0.05060 -3.45614 35 -0.04579 -3.19044 36 -0.04023 -2.92461 37 -0.03421 -2.65872 38 -0.02800 -2.39283 39 -0.02193 -2.12692 40 -0.01628 -1.86102 41 -0.01131 -1.59512 42 -0.00725 -1.32923 43 -0.00418 -1.06335 44 -0.00208 -0.79748 45 -0.00081 -0.53164 46 -0.00018 -0.26585 47 0.00000 0.00000 48 -0.00013 0.26583 49 -0.00044 0.53167 50 -0.00087 0.79753 51 -0.00135 1.06341 52 -0.00185 1.32929 53 -0.00234 1.59518 54 -0.00282 1.86107 55 -0.00327 2.12696 56 -0.00368 2.39285 57 -0.00407 2.65874 58 -0.00442 2.92463 59 -0.00474 3.19052 60 -0.00503 3.45641 61 -0.00529 3.72230 62 -0.00552 3.98819 63 -0.00574 4.25408 64 -0.00593 4.51997 65 -0.00611 4.78586 66 -0.00627 5.05175 67 -0.00642 5.31764 68 -0.00655 5.58353 69 -0.00667 5.84942 70 -0.00678 6.11531 71 -0.00689 6.38120 72 -0.00698 6.64708 73 -0.00706 6.91296 74 -0.00714 7.17883 75 -0.00721 7.44470 76 -0.00727 7.71055 77 -0.00733 7.97638 78 -0.00739 8.24221 79 -0.00744 8.50801 80 -0.00748 8.77381 81 -0.00753 9.03959 82 -0.00757 9.30537 83 -0.00761 9.57116 84 -0.00765 9.83695 -------------------------------------------------------------------------- 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 1.968837 1.109486 -0.553981 2 6 0 0.728402 0.800438 0.024795 3 6 0 0.535943 -0.459195 0.623465 4 6 0 1.586565 -1.391338 0.636404 5 6 0 2.818177 -1.070389 0.065067 6 6 0 3.010763 0.181537 -0.530541 7 1 0 2.120536 2.078084 -1.029295 8 1 0 1.437227 -2.370352 1.087944 9 1 0 3.629082 -1.797308 0.077202 10 1 0 3.970117 0.428398 -0.981402 11 6 0 -0.788342 -0.802377 1.202162 12 1 0 -0.961485 -0.270966 2.156571 13 6 0 -0.357483 1.836111 0.001227 14 1 0 -0.287305 2.493444 -0.891270 15 1 0 -0.329335 2.459916 0.920512 16 1 0 -0.889323 -1.879327 1.422949 17 16 0 -2.085203 -0.290725 0.007457 18 8 0 -1.807737 -0.979824 -1.247949 19 8 0 -1.701103 1.335749 -0.042864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403271 0.000000 3 C 2.429058 1.407878 0.000000 4 C 2.795938 2.431952 1.404587 0.000000 5 C 2.420012 2.805133 2.427747 1.395099 0.000000 6 C 1.395439 2.429116 2.804817 2.421577 1.399699 7 H 1.089550 2.163683 3.417650 3.885431 3.405469 8 H 3.884302 3.418571 2.163464 1.088420 2.154809 9 H 3.406502 3.894223 3.414155 2.156245 1.089094 10 H 2.156778 3.414610 3.893195 3.407353 2.160654 11 C 3.786990 2.501144 1.485394 2.511402 3.791015 12 H 4.223686 2.923712 2.151310 3.171546 4.393098 13 C 2.499600 1.500773 2.540436 3.820890 4.305419 14 H 2.668197 2.176489 3.419098 4.575665 4.822811 15 H 3.046208 2.162171 3.059110 4.310864 4.806420 16 H 4.583703 3.428266 2.165026 2.643257 4.030358 17 S 4.325627 3.017833 2.697824 3.884431 4.965313 18 O 4.371420 3.349807 3.044023 3.904025 4.809500 19 O 3.712262 2.488701 2.944519 4.325179 5.121039 6 7 8 9 10 6 C 0.000000 7 H 2.153637 0.000000 8 H 3.406999 4.973751 0.000000 9 H 2.160439 4.303337 2.480767 0.000000 10 H 1.088383 2.478852 4.304733 2.488114 0.000000 11 C 4.289935 4.662406 2.724839 4.665732 5.378261 12 H 4.817061 5.016636 3.362025 5.265625 5.886992 13 C 3.790180 2.694644 4.700667 5.394460 4.655677 14 H 4.043796 2.447299 5.527007 5.889531 4.732671 15 H 4.295674 3.154269 5.145898 5.874027 5.121487 16 H 4.824309 5.543813 2.401286 4.715268 5.892424 17 S 5.146002 4.937039 4.230818 5.909967 6.177530 18 O 5.008130 4.982965 4.233173 5.655378 5.952959 19 O 4.875624 4.016097 4.986284 6.183958 5.819525 11 12 13 14 15 11 C 0.000000 12 H 1.106017 0.000000 13 C 2.930786 3.074101 0.000000 14 H 3.936487 4.169629 1.110658 0.000000 15 H 3.306444 3.063522 1.111310 1.812580 0.000000 16 H 1.103977 1.769247 4.013555 4.983890 4.403982 17 S 1.836016 2.425247 2.740162 3.433911 3.388624 18 O 2.659642 3.579019 3.404874 3.808218 4.326628 19 O 2.637197 2.822425 1.434441 2.014665 2.018314 16 17 18 19 16 H 0.000000 17 S 2.440779 0.000000 18 O 2.964167 1.458729 0.000000 19 O 3.625508 1.671970 2.612562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9723210 0.7880795 0.6593175 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06660 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86485 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60550 -0.57989 -0.56729 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52638 -0.51489 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44767 -0.43997 -0.40670 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32351 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11515 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 0.27439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125246 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.111289 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899497 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.194255 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.111175 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164424 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846209 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854430 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850093 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.609076 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807106 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.010976 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853564 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.860711 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.810780 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.777238 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.675177 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.585869 Mulliken charges: 1 1 C -0.125246 2 C -0.111289 3 C 0.100503 4 C -0.194255 5 C -0.111175 6 C -0.164424 7 H 0.147115 8 H 0.153791 9 H 0.145570 10 H 0.149907 11 C -0.609076 12 H 0.192894 13 C -0.010976 14 H 0.146436 15 H 0.139289 16 H 0.189220 17 S 1.222762 18 O -0.675177 19 O -0.585869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021869 2 C -0.111289 3 C 0.100503 4 C -0.040464 5 C 0.034395 6 C -0.014517 11 C -0.226962 13 C 0.274749 17 S 1.222762 18 O -0.675177 19 O -0.585869 APT charges: 1 1 C -0.125246 2 C -0.111289 3 C 0.100503 4 C -0.194255 5 C -0.111175 6 C -0.164424 7 H 0.147115 8 H 0.153791 9 H 0.145570 10 H 0.149907 11 C -0.609076 12 H 0.192894 13 C -0.010976 14 H 0.146436 15 H 0.139289 16 H 0.189220 17 S 1.222762 18 O -0.675177 19 O -0.585869 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021869 2 C -0.111289 3 C 0.100503 4 C -0.040464 5 C 0.034395 6 C -0.014517 11 C -0.226962 13 C 0.274749 17 S 1.222762 18 O -0.675177 19 O -0.585869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7462 Y= 0.9005 Z= 3.7629 Tot= 3.9405 N-N= 3.445144893967D+02 E-N=-6.173510250906D+02 KE=-3.445372774467D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.267 -2.017 97.417 -11.219 -8.926 52.366 This type of calculation cannot be archived. EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 30 minutes 29.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 17:11:45 2017.