Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7628. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial\Method 3\endo\TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67835 -0.62049 1.54626 C 0.48965 -0.33515 0.8807 C 0.76275 0.99859 0.35234 C -0.12923 2.02195 0.52465 H 1.21483 -2.39385 0.93885 H -1.24503 0.12959 2.08543 C 1.42781 -1.40194 0.54137 C 1.93589 1.17362 -0.49839 H -0.05782 2.94968 -0.03007 C 2.77861 0.14898 -0.76689 C 2.51558 -1.17101 -0.23116 H 2.11 2.17178 -0.90123 H 3.66166 0.2791 -1.38871 H 3.21959 -1.96631 -0.47655 S -2.06551 -0.27959 -0.28938 O -1.76732 1.13226 -0.44911 H -0.8866 2.04205 1.30066 H -0.90998 -1.62697 1.87122 O -1.81703 -1.38212 -1.15874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678353 -0.620494 1.546257 2 6 0 0.489648 -0.335152 0.880699 3 6 0 0.762750 0.998589 0.352336 4 6 0 -0.129226 2.021951 0.524645 5 1 0 1.214827 -2.393846 0.938847 6 1 0 -1.245029 0.129589 2.085434 7 6 0 1.427813 -1.401939 0.541371 8 6 0 1.935886 1.173619 -0.498389 9 1 0 -0.057822 2.949676 -0.030071 10 6 0 2.778612 0.148981 -0.766893 11 6 0 2.515579 -1.171009 -0.231162 12 1 0 2.109996 2.171777 -0.901225 13 1 0 3.661656 0.279095 -1.388706 14 1 0 3.219592 -1.966305 -0.476548 15 16 0 -2.065506 -0.279590 -0.289376 16 8 0 -1.767320 1.132258 -0.449109 17 1 0 -0.886599 2.042053 1.300663 18 1 0 -0.909976 -1.626971 1.871224 19 8 0 -1.817029 -1.382121 -1.158740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374268 0.000000 3 C 2.474602 1.460348 0.000000 4 C 2.885784 2.462867 1.368423 0.000000 5 H 2.664180 2.183458 3.472317 4.634361 0.000000 6 H 1.083724 2.162516 2.791051 2.694831 3.705844 7 C 2.460973 1.460593 2.498115 3.761339 1.089601 8 C 3.772753 2.503972 1.459663 2.455800 3.913104 9 H 3.951706 3.452437 2.150887 1.083274 5.577783 10 C 4.230055 2.861521 2.457276 3.692101 3.438160 11 C 3.696415 2.457496 2.849567 4.214408 2.134527 12 H 4.643472 3.476417 2.182397 2.658885 5.003210 13 H 5.315914 3.948308 3.457247 4.590125 4.306865 14 H 4.593139 3.457654 3.938746 5.303127 2.491027 15 S 2.325932 2.810867 3.169317 3.115911 4.091356 16 O 2.870448 3.002597 2.657336 2.103117 4.822140 17 H 2.681947 2.778764 2.169906 1.084538 4.921799 18 H 1.082704 2.146831 3.463899 3.967049 2.443811 19 O 3.032106 3.252109 3.821831 4.155739 3.823037 6 7 8 9 10 6 H 0.000000 7 C 3.445837 0.000000 8 C 4.228990 2.823604 0.000000 9 H 3.719908 4.633596 2.710825 0.000000 10 C 4.932122 2.437533 1.353575 4.053660 0.000000 11 C 4.604383 1.354020 2.429966 4.862394 1.448643 12 H 4.934253 3.913809 1.090372 2.462412 2.134665 13 H 6.013947 3.397223 2.138018 4.776234 1.087818 14 H 5.557820 2.136619 3.392271 5.925171 2.180183 15 S 2.545650 3.762059 4.262234 3.811324 4.886428 16 O 2.775255 4.196675 3.703765 2.530017 4.661901 17 H 2.098060 4.218306 3.457917 1.811492 4.614356 18 H 1.801013 2.698964 4.642984 5.028597 4.870251 19 O 3.624516 3.663300 4.588272 4.809695 4.859808 11 12 13 14 15 11 C 0.000000 12 H 3.433322 0.000000 13 H 2.180872 2.495502 0.000000 14 H 1.090112 4.305261 2.463590 0.000000 15 S 4.667371 4.880407 5.858416 5.550883 0.000000 16 O 4.867829 4.039627 5.575348 5.871213 1.451807 17 H 4.923928 3.720849 5.570220 6.007180 3.050913 18 H 4.045041 5.589024 5.929591 4.762406 2.796226 19 O 4.435816 5.302644 5.729617 5.116073 1.425871 16 17 18 19 16 O 0.000000 17 H 2.159884 0.000000 18 H 3.705716 3.713196 0.000000 19 O 2.613073 4.317329 3.172283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574983 0.8107568 0.6888711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0619727705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825116269E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529593 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808462 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141845 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.101575 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838216 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826673 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.243005 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079303 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852580 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209036 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.058309 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857451 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808473 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645443 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848857 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826408 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621895 Mulliken charges: 1 1 C -0.529593 2 C 0.191538 3 C -0.141845 4 C -0.101575 5 H 0.161784 6 H 0.173327 7 C -0.243005 8 C -0.079303 9 H 0.147420 10 C -0.209036 11 C -0.058309 12 H 0.143521 13 H 0.153602 14 H 0.142549 15 S 1.191527 16 O -0.645443 17 H 0.151143 18 H 0.173592 19 O -0.621895 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182674 2 C 0.191538 3 C -0.141845 4 C 0.196988 7 C -0.081221 8 C 0.064219 10 C -0.055434 11 C 0.084240 15 S 1.191527 16 O -0.645443 19 O -0.621895 APT charges: 1 1 C -0.529593 2 C 0.191538 3 C -0.141845 4 C -0.101575 5 H 0.161784 6 H 0.173327 7 C -0.243005 8 C -0.079303 9 H 0.147420 10 C -0.209036 11 C -0.058309 12 H 0.143521 13 H 0.153602 14 H 0.142549 15 S 1.191527 16 O -0.645443 17 H 0.151143 18 H 0.173592 19 O -0.621895 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.182674 2 C 0.191538 3 C -0.141845 4 C 0.196988 7 C -0.081221 8 C 0.064219 10 C -0.055434 11 C 0.084240 15 S 1.191527 16 O -0.645443 19 O -0.621895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4337 Y= 1.3975 Z= 2.4956 Tot= 2.8930 N-N= 3.410619727705D+02 E-N=-6.107040904297D+02 KE=-3.438852626815D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.468 -5.279 124.268 -19.031 1.582 50.905 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001859 0.000002659 0.000006824 2 6 0.000004319 -0.000000388 -0.000004080 3 6 0.000005789 -0.000007008 0.000002695 4 6 -0.000000865 0.000007658 0.000006643 5 1 0.000000487 0.000000163 0.000001163 6 1 0.000000562 0.000000801 0.000000429 7 6 -0.000001199 0.000000110 -0.000000326 8 6 -0.000001251 0.000000268 0.000000677 9 1 0.000000324 0.000000694 -0.000003319 10 6 0.000000418 -0.000001508 0.000000270 11 6 -0.000000117 0.000000981 -0.000000862 12 1 -0.000000011 0.000000196 0.000000297 13 1 -0.000000140 -0.000000152 -0.000000277 14 1 0.000000367 -0.000000086 -0.000000014 15 16 -0.000003760 -0.000005326 -0.000005035 16 8 -0.000003980 0.000002368 -0.000002373 17 1 -0.000001225 -0.000000925 -0.000000321 18 1 -0.000000010 -0.000000853 -0.000001325 19 8 -0.000001567 0.000000351 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007658 RMS 0.000002689 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 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625306 -0.610790 1.580010 2 6 0 0.531257 -0.326024 0.904016 3 6 0 0.805971 1.011835 0.374670 4 6 0 -0.070778 2.040162 0.556331 5 1 0 1.256329 -2.385565 0.957841 6 1 0 -1.205139 0.141087 2.102399 7 6 0 1.470012 -1.393681 0.560469 8 6 0 1.980096 1.183200 -0.479158 9 1 0 0.006921 2.972606 0.010969 10 6 0 2.820345 0.158464 -0.747978 11 6 0 2.556615 -1.162978 -0.211466 12 1 0 2.154169 2.181276 -0.882380 13 1 0 3.703088 0.286476 -1.370780 14 1 0 3.260898 -1.957654 -0.457866 15 16 0 -2.028619 -0.271007 -0.276222 16 8 0 -1.741661 1.136393 -0.436824 17 1 0 -0.847639 2.051260 1.312992 18 1 0 -0.860340 -1.616473 1.904252 19 8 0 -1.777339 -1.375451 -1.139723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369560 0.000000 3 C 2.476753 1.464766 0.000000 4 C 2.895335 2.466205 1.363505 0.000000 5 H 2.660351 2.184110 3.476383 4.637832 0.000000 6 H 1.083705 2.160876 2.790666 2.698812 3.708478 7 C 2.458198 1.462592 2.502394 3.763685 1.089679 8 C 3.774479 2.508000 1.461834 2.452082 3.914702 9 H 3.962616 3.457372 2.148345 1.083009 5.582794 10 C 4.228922 2.864216 2.458919 3.687899 3.439193 11 C 3.693090 2.459038 2.852739 4.213409 2.133715 12 H 4.645910 3.480174 2.182981 2.653336 5.004855 13 H 5.314813 3.950995 3.459195 4.585982 4.306844 14 H 4.590159 3.459462 3.941782 5.301999 2.491111 15 S 2.351667 2.819388 3.178717 3.141303 4.096969 16 O 2.892493 3.017063 2.676652 2.143596 4.830862 17 H 2.684630 2.778506 2.166860 1.084515 4.923234 18 H 1.082485 2.145291 3.467595 3.976340 2.442844 19 O 3.051038 3.256958 3.829622 4.177961 3.824035 6 7 8 9 10 6 H 0.000000 7 C 3.448115 0.000000 8 C 4.230386 2.825124 0.000000 9 H 3.722992 4.637569 2.708435 0.000000 10 C 4.932492 2.438152 1.352171 4.051019 0.000000 11 C 4.604927 1.352705 2.430759 4.863484 1.450382 12 H 4.935203 3.915380 1.090433 2.456614 2.133922 13 H 6.014549 3.396951 2.137242 4.773487 1.087890 14 H 5.559241 2.135965 3.392030 5.925845 2.180873 15 S 2.550643 3.768403 4.269156 3.840172 4.890751 16 O 2.779594 4.208409 3.722292 2.574827 4.676009 17 H 2.097553 4.219646 3.458529 1.809535 4.613500 18 H 1.801990 2.699246 4.646170 5.039476 4.871567 19 O 3.624728 3.665552 4.593622 4.838726 4.862618 11 12 13 14 15 11 C 0.000000 12 H 3.434549 0.000000 13 H 2.181588 2.495587 0.000000 14 H 1.090063 4.305322 2.462734 0.000000 15 S 4.671635 4.886393 5.861852 5.554886 0.000000 16 O 4.879864 4.058053 5.589269 5.882105 1.445307 17 H 4.923845 3.721212 5.570118 6.007280 3.051760 18 H 4.044441 5.592449 5.930592 4.762417 2.815959 19 O 4.437337 5.307851 5.731533 5.117394 1.424279 16 17 18 19 16 O 0.000000 17 H 2.167513 0.000000 18 H 3.719629 3.715107 0.000000 19 O 2.608582 4.315379 3.188223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487171 0.8073745 0.6867494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6962001210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.078759 0.017728 0.037942 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553600963917E-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=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-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=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000619784 0.000090755 0.001220083 2 6 0.000354760 0.000119138 0.000077431 3 6 0.000466963 -0.000016437 0.000173821 4 6 0.000876703 0.000847903 0.000977790 5 1 -0.000001553 -0.000007819 -0.000009262 6 1 0.000072687 -0.000052508 -0.000003470 7 6 -0.000062205 -0.000031987 0.000014227 8 6 0.000114161 0.000090583 0.000046963 9 1 0.000208917 0.000092805 0.000210169 10 6 0.000066396 -0.000146345 -0.000078925 11 6 0.000048960 -0.000013596 -0.000111262 12 1 0.000019994 -0.000000520 -0.000010148 13 1 -0.000004497 -0.000016446 -0.000018661 14 1 -0.000004181 -0.000005080 -0.000012842 15 16 -0.001143806 -0.000572586 -0.001539180 16 8 -0.001661344 -0.000081530 -0.000838942 17 1 0.000145853 0.000058969 -0.000109608 18 1 0.000089071 0.000011502 0.000134005 19 8 -0.000206664 -0.000366799 -0.000122188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661344 RMS 0.000470748 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 = 0.000002785 at pt 18 Maximum DWI gradient std dev = 0.071409084 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.26566 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613978 -0.609574 1.593956 2 6 0 0.532282 -0.325716 0.907196 3 6 0 0.808595 1.015343 0.377291 4 6 0 -0.054978 2.048610 0.567924 5 1 0 1.256095 -2.386383 0.956679 6 1 0 -1.204546 0.143575 2.101608 7 6 0 1.470674 -1.394450 0.559744 8 6 0 1.983135 1.183541 -0.479299 9 1 0 0.031782 2.986541 0.033841 10 6 0 2.820773 0.158205 -0.749142 11 6 0 2.556270 -1.164220 -0.212137 12 1 0 2.157442 2.181420 -0.883025 13 1 0 3.702799 0.284268 -1.373471 14 1 0 3.260236 -1.958717 -0.459810 15 16 0 -2.033750 -0.272238 -0.283493 16 8 0 -1.757736 1.132545 -0.444165 17 1 0 -0.847716 2.052792 1.307344 18 1 0 -0.850443 -1.614253 1.919557 19 8 0 -1.779291 -1.378831 -1.140930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366062 0.000000 3 C 2.478778 1.468192 0.000000 4 C 2.903647 2.469292 1.360051 0.000000 5 H 2.657131 2.184651 3.479610 4.641034 0.000000 6 H 1.083382 2.159497 2.790338 2.702379 3.710297 7 C 2.455890 1.464068 2.505741 3.765944 1.089740 8 C 3.776061 2.511016 1.463414 2.449269 3.915990 9 H 3.972783 3.461834 2.146397 1.082814 5.587386 10 C 4.228132 2.866152 2.460162 3.684866 3.439908 11 C 3.690538 2.460188 2.855221 4.213002 2.133135 12 H 4.648209 3.483069 2.183465 2.649092 5.006172 13 H 5.314051 3.952936 3.460643 4.582881 4.306778 14 H 4.587774 3.460799 3.944149 5.301466 2.491168 15 S 2.377890 2.829332 3.189581 3.166510 4.102526 16 O 2.914979 3.032636 2.697144 2.182404 4.840289 17 H 2.687931 2.778815 2.164409 1.084063 4.924963 18 H 1.082271 2.144092 3.470701 3.984500 2.441479 19 O 3.070718 3.263010 3.838517 4.200094 3.824748 6 7 8 9 10 6 H 0.000000 7 C 3.449589 0.000000 8 C 4.231302 2.826352 0.000000 9 H 3.726475 4.641127 2.705901 0.000000 10 C 4.932564 2.438583 1.351210 4.048582 0.000000 11 C 4.605158 1.351786 2.431428 4.864397 1.451601 12 H 4.935971 3.916641 1.090477 2.450978 2.133386 13 H 6.014815 3.396733 2.136699 4.770657 1.087956 14 H 5.560106 2.135514 3.391925 5.926397 2.181330 15 S 2.559137 3.775102 4.277031 3.871274 4.895764 16 O 2.786582 4.220920 3.741384 2.620718 4.690959 17 H 2.098402 4.221056 3.458526 1.807543 4.612635 18 H 1.802358 2.699071 4.648798 5.049906 4.872513 19 O 3.627961 3.668080 4.599930 4.869963 4.865856 11 12 13 14 15 11 C 0.000000 12 H 3.435472 0.000000 13 H 2.182050 2.495567 0.000000 14 H 1.090016 4.305346 2.462036 0.000000 15 S 4.676431 4.893461 5.865641 5.558920 0.000000 16 O 4.892813 4.076930 5.603626 5.893742 1.440630 17 H 4.923932 3.720918 5.569706 6.007521 3.056665 18 H 4.043802 5.595442 5.931309 4.762113 2.838071 19 O 4.439121 5.314110 5.733522 5.118303 1.422848 16 17 18 19 16 O 0.000000 17 H 2.177792 0.000000 18 H 3.735674 3.717799 0.000000 19 O 2.606330 4.317165 3.206987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395785 0.8037501 0.6844370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3035921654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000391 0.000183 0.000271 Rot= 1.000000 -0.000031 -0.000032 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585342688362E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-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=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001198423 0.000186991 0.001786517 2 6 0.000347922 0.000140097 0.000272725 3 6 0.000533795 0.000216209 0.000316678 4 6 0.001668582 0.001155442 0.001451478 5 1 -0.000003534 -0.000008995 -0.000014330 6 1 0.000063459 -0.000022663 0.000004510 7 6 0.000001494 -0.000061961 -0.000033441 8 6 0.000306878 0.000087252 0.000048936 9 1 0.000288953 0.000115783 0.000298787 10 6 0.000083913 -0.000131711 -0.000139060 11 6 0.000010647 -0.000095468 -0.000142157 12 1 0.000035902 0.000000236 -0.000007902 13 1 -0.000005754 -0.000024944 -0.000028969 14 1 -0.000008896 -0.000011015 -0.000022863 15 16 -0.001774425 -0.000644594 -0.002450118 16 8 -0.002654681 -0.000391186 -0.001231630 17 1 0.000112309 0.000059235 -0.000098185 18 1 0.000126314 0.000025256 0.000192142 19 8 -0.000331302 -0.000593964 -0.000203117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654681 RMS 0.000734850 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 = 0.000001787 at pt 14 Maximum DWI gradient std dev = 0.039648010 at pt 12 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.53130 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602806 -0.607907 1.607781 2 6 0 0.533714 -0.325121 0.910339 3 6 0 0.811657 1.018674 0.380067 4 6 0 -0.039670 2.056739 0.579410 5 1 0 1.255702 -2.387054 0.955428 6 1 0 -1.202941 0.146258 2.101896 7 6 0 1.471317 -1.395051 0.559087 8 6 0 1.986390 1.183908 -0.479130 9 1 0 0.057041 3.000212 0.057297 10 6 0 2.821313 0.157766 -0.750350 11 6 0 2.555935 -1.165462 -0.213018 12 1 0 2.161087 2.181571 -0.883319 13 1 0 3.702464 0.281940 -1.376395 14 1 0 3.259275 -1.960002 -0.462128 15 16 0 -2.039079 -0.273674 -0.290931 16 8 0 -1.773943 1.129157 -0.451289 17 1 0 -0.846592 2.055042 1.302808 18 1 0 -0.839784 -1.611486 1.935742 19 8 0 -1.781308 -1.382517 -1.142236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363111 0.000000 3 C 2.480676 1.471132 0.000000 4 C 2.911186 2.472153 1.357230 0.000000 5 H 2.654238 2.185146 3.482413 4.643993 0.000000 6 H 1.083086 2.158234 2.790055 2.705753 3.711736 7 C 2.453843 1.465342 2.508639 3.768069 1.089792 8 C 3.777530 2.513576 1.464759 2.446888 3.917095 9 H 3.982200 3.465940 2.144788 1.082634 5.591606 10 C 4.227485 2.867783 2.461244 3.682334 3.440483 11 C 3.688336 2.461195 2.857395 4.212800 2.132641 12 H 4.650362 3.485550 2.183903 2.645466 5.007299 13 H 5.313426 3.954574 3.461893 4.580246 4.306690 14 H 4.585669 3.461962 3.946218 5.301136 2.491213 15 S 2.404100 2.839887 3.201108 3.191544 4.107963 16 O 2.937468 3.048645 2.718213 2.220461 4.849880 17 H 2.691419 2.779290 2.162244 1.083712 4.926716 18 H 1.082076 2.143054 3.473489 3.991954 2.439997 19 O 3.090546 3.269629 3.847933 4.222066 3.825273 6 7 8 9 10 6 H 0.000000 7 C 3.450732 0.000000 8 C 4.232049 2.827405 0.000000 9 H 3.730012 4.644384 2.703535 0.000000 10 C 4.932551 2.438925 1.350417 4.046356 0.000000 11 C 4.605277 1.351019 2.432023 4.865221 1.452613 12 H 4.936667 3.917721 1.090513 2.445801 2.132924 13 H 6.014974 3.396529 2.136245 4.767975 1.088016 14 H 5.560748 2.135145 3.391857 5.926873 2.181702 15 S 2.569259 3.781917 4.285366 3.902987 4.901083 16 O 2.794796 4.233698 3.760834 2.666834 4.706317 17 H 2.099757 4.222436 3.458318 1.805878 4.611794 18 H 1.802541 2.698743 4.651139 5.059704 4.873293 19 O 3.632637 3.670725 4.606712 4.901705 4.869308 11 12 13 14 15 11 C 0.000000 12 H 3.436253 0.000000 13 H 2.182418 2.495509 0.000000 14 H 1.089971 4.305350 2.461424 0.000000 15 S 4.681400 4.901076 5.869604 5.562873 0.000000 16 O 4.906107 4.096179 5.618241 5.905616 1.436645 17 H 4.924080 3.720389 5.569195 6.007805 3.063486 18 H 4.043144 5.598179 5.931892 4.761673 2.861140 19 O 4.440972 5.320924 5.735591 5.118936 1.421513 16 17 18 19 16 O 0.000000 17 H 2.189542 0.000000 18 H 3.752558 3.720763 0.000000 19 O 2.604990 4.320734 3.226894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304515 0.8000260 0.6820465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9037783407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627954197017E-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=1.42D-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=2.26D-04 Max=2.94D-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=6.89D-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=2.02D-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 0.001494135 0.000303409 0.002087528 2 6 0.000400719 0.000183203 0.000374006 3 6 0.000632129 0.000321492 0.000416057 4 6 0.002031928 0.001286369 0.001705785 5 1 -0.000005912 -0.000007831 -0.000017065 6 1 0.000070891 -0.000003371 0.000018940 7 6 0.000034031 -0.000057190 -0.000050535 8 6 0.000443429 0.000090011 0.000093303 9 1 0.000333070 0.000126406 0.000346748 10 6 0.000109745 -0.000149373 -0.000178306 11 6 -0.000008250 -0.000141252 -0.000188049 12 1 0.000049153 0.000000980 -0.000002158 13 1 -0.000007011 -0.000031111 -0.000037642 14 1 -0.000014671 -0.000016815 -0.000032539 15 16 -0.002191549 -0.000767522 -0.003008484 16 8 -0.003223171 -0.000469965 -0.001407681 17 1 0.000110334 0.000065012 -0.000081735 18 1 0.000153240 0.000040130 0.000230011 19 8 -0.000412242 -0.000772581 -0.000268183 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223171 RMS 0.000888137 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 = 0.000001221 at pt 14 Maximum DWI gradient std dev = 0.022542889 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.79696 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591784 -0.605669 1.621429 2 6 0 0.535589 -0.324218 0.913496 3 6 0 0.815207 1.021871 0.383040 4 6 0 -0.024891 2.064469 0.590759 5 1 0 1.255169 -2.387546 0.954149 6 1 0 -1.200284 0.149362 2.103195 7 6 0 1.471964 -1.395475 0.558500 8 6 0 1.989953 1.184309 -0.478590 9 1 0 0.082199 3.013339 0.080921 10 6 0 2.821989 0.157142 -0.751612 11 6 0 2.555586 -1.166736 -0.214153 12 1 0 2.165260 2.181768 -0.883091 13 1 0 3.702106 0.279469 -1.379567 14 1 0 3.257953 -1.961557 -0.464914 15 16 0 -2.044618 -0.275319 -0.298560 16 8 0 -1.790326 1.126187 -0.458117 17 1 0 -0.844256 2.057845 1.299529 18 1 0 -0.828553 -1.608036 1.952626 19 8 0 -1.783412 -1.386515 -1.143664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360645 0.000000 3 C 2.482361 1.473609 0.000000 4 C 2.917753 2.474696 1.354962 0.000000 5 H 2.651713 2.185583 3.484804 4.646616 0.000000 6 H 1.082794 2.157062 2.789697 2.708624 3.712878 7 C 2.452074 1.466428 2.511110 3.769989 1.089837 8 C 3.778818 2.515697 1.465886 2.444951 3.918009 9 H 3.990569 3.469587 2.143484 1.082478 5.595351 10 C 4.226943 2.869132 2.462187 3.680296 3.440928 11 C 3.686474 2.462075 2.859293 4.212769 2.132227 12 H 4.652281 3.487624 2.184284 2.642490 5.008229 13 H 5.312903 3.955933 3.462965 4.578090 4.306588 14 H 4.583856 3.462969 3.948021 5.300980 2.491255 15 S 2.430271 2.851130 3.213391 3.216333 4.113318 16 O 2.959787 3.065106 2.739932 2.257715 4.859615 17 H 2.694748 2.779787 2.160327 1.083402 4.928324 18 H 1.081892 2.142164 3.475911 3.998481 2.438543 19 O 3.110536 3.276911 3.857974 4.243808 3.825685 6 7 8 9 10 6 H 0.000000 7 C 3.451595 0.000000 8 C 4.232534 2.828277 0.000000 9 H 3.733192 4.647275 2.701468 0.000000 10 C 4.932410 2.439176 1.349776 4.044431 0.000000 11 C 4.605298 1.350389 2.432545 4.865977 1.453439 12 H 4.937152 3.918611 1.090541 2.441306 2.132532 13 H 6.014980 3.396333 2.135875 4.765585 1.088070 14 H 5.561208 2.134850 3.391826 5.927305 2.182005 15 S 2.581023 3.788885 4.294263 3.934798 4.906745 16 O 2.804043 4.246743 3.780782 2.712611 4.722143 17 H 2.101176 4.223673 3.457964 1.804521 4.610987 18 H 1.802583 2.698360 4.653169 5.068517 4.873932 19 O 3.638825 3.673543 4.614081 4.933440 4.873017 11 12 13 14 15 11 C 0.000000 12 H 3.436904 0.000000 13 H 2.182706 2.495421 0.000000 14 H 1.089928 4.305345 2.460906 0.000000 15 S 4.686537 4.909382 5.873773 5.566717 0.000000 16 O 4.919752 4.116008 5.633189 5.917714 1.433298 17 H 4.924233 3.719728 5.568625 6.008075 3.072200 18 H 4.042533 5.600610 5.932374 4.761198 2.884924 19 O 4.442882 5.328467 5.737775 5.119252 1.420276 16 17 18 19 16 O 0.000000 17 H 2.202806 0.000000 18 H 3.769969 3.723636 0.000000 19 O 2.604552 4.326063 3.247743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213915 0.7961933 0.6795730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4978904916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.676065219210E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-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=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-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 0.001623134 0.000414957 0.002183867 2 6 0.000451809 0.000226314 0.000434994 3 6 0.000711601 0.000375701 0.000483244 4 6 0.002163520 0.001290980 0.001794774 5 1 -0.000008148 -0.000005426 -0.000018085 6 1 0.000078508 0.000013732 0.000033567 7 6 0.000054739 -0.000037971 -0.000054474 8 6 0.000546786 0.000091393 0.000148649 9 1 0.000345225 0.000122619 0.000362602 10 6 0.000133497 -0.000166673 -0.000201037 11 6 -0.000025859 -0.000170714 -0.000232660 12 1 0.000060236 0.000002027 0.000005930 13 1 -0.000007481 -0.000034846 -0.000043021 14 1 -0.000020907 -0.000021737 -0.000041145 15 16 -0.002422850 -0.000856442 -0.003294366 16 8 -0.003500747 -0.000481526 -0.001437709 17 1 0.000110097 0.000068481 -0.000058588 18 1 0.000167121 0.000053561 0.000247757 19 8 -0.000460281 -0.000884430 -0.000314300 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500747 RMS 0.000959496 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 = 0.000000837 at pt 33 Maximum DWI gradient std dev = 0.015852656 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.06264 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580916 -0.602851 1.634825 2 6 0 0.537886 -0.323014 0.916714 3 6 0 0.819244 1.024980 0.386225 4 6 0 -0.010582 2.071787 0.601940 5 1 0 1.254507 -2.387855 0.952876 6 1 0 -1.196690 0.152970 2.105350 7 6 0 1.472619 -1.395729 0.557982 8 6 0 1.993868 1.184752 -0.477677 9 1 0 0.106892 3.025750 0.104337 10 6 0 2.822806 0.156356 -0.752922 11 6 0 2.555186 -1.168058 -0.215554 12 1 0 2.170035 2.182047 -0.882266 13 1 0 3.701766 0.276860 -1.382932 14 1 0 3.256228 -1.963392 -0.468211 15 16 0 -2.050350 -0.277154 -0.306342 16 8 0 -1.806911 1.123512 -0.464635 17 1 0 -0.840826 2.061040 1.297470 18 1 0 -0.816983 -1.603906 1.969908 19 8 0 -1.785609 -1.390761 -1.145219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358569 0.000000 3 C 2.483805 1.475693 0.000000 4 C 2.923324 2.476887 1.353125 0.000000 5 H 2.649542 2.185961 3.486832 4.648872 0.000000 6 H 1.082514 2.155961 2.789226 2.710895 3.713806 7 C 2.450561 1.467355 2.513212 3.771668 1.089875 8 C 3.779908 2.517453 1.466832 2.443405 3.918757 9 H 3.997777 3.472741 2.142425 1.082338 5.598586 10 C 4.226471 2.870251 2.463012 3.678671 3.441267 11 C 3.684901 2.462850 2.860953 4.212845 2.131877 12 H 4.653938 3.489351 2.184608 2.640098 5.008987 13 H 5.312449 3.957064 3.463890 4.576353 4.306481 14 H 4.582303 3.463848 3.949598 5.300938 2.491293 15 S 2.456307 2.863029 3.226418 3.240857 4.118589 16 O 2.981799 3.081985 2.762310 2.294255 4.869427 17 H 2.697717 2.780203 2.158614 1.083135 4.929689 18 H 1.081720 2.141395 3.477978 4.004040 2.437212 19 O 3.130612 3.284856 3.868641 4.265269 3.826030 6 7 8 9 10 6 H 0.000000 7 C 3.452249 0.000000 8 C 4.232761 2.828988 0.000000 9 H 3.735806 4.649783 2.699759 0.000000 10 C 4.932148 2.439353 1.349258 4.042834 0.000000 11 C 4.605245 1.349868 2.433002 4.866673 1.454118 12 H 4.937392 3.919335 1.090562 2.437577 2.132197 13 H 6.014842 3.396145 2.135572 4.763558 1.088119 14 H 5.561536 2.134614 3.391821 5.927703 2.182257 15 S 2.594224 3.795995 4.303746 3.966299 4.912741 16 O 2.814097 4.260004 3.801295 2.757695 4.738436 17 H 2.102389 4.224703 3.457530 1.803441 4.610220 18 H 1.802535 2.697989 4.654908 5.076181 4.874463 19 O 3.646385 3.676543 4.622048 4.964728 4.876983 11 12 13 14 15 11 C 0.000000 12 H 3.437449 0.000000 13 H 2.182935 2.495317 0.000000 14 H 1.089886 4.305337 2.460477 0.000000 15 S 4.691793 4.918436 5.878165 5.570402 0.000000 16 O 4.933682 4.136546 5.648505 5.929954 1.430449 17 H 4.924349 3.719028 5.568033 6.008288 3.082583 18 H 4.041996 5.602733 5.932782 4.760746 2.909086 19 O 4.444815 5.336780 5.740100 5.119216 1.419127 16 17 18 19 16 O 0.000000 17 H 2.217497 0.000000 18 H 3.787580 3.726200 0.000000 19 O 2.604845 4.332929 3.269202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124660 0.7922627 0.6770236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0884459965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726065536628E-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=5.93D-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=8.53D-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 0.001640180 0.000510363 0.002146646 2 6 0.000495832 0.000264286 0.000469597 3 6 0.000771967 0.000397578 0.000525463 4 6 0.002151140 0.001223202 0.001776098 5 1 -0.000009970 -0.000002589 -0.000017797 6 1 0.000084671 0.000028079 0.000045489 7 6 0.000066867 -0.000013868 -0.000050504 8 6 0.000623680 0.000092921 0.000204490 9 1 0.000335425 0.000111318 0.000355012 10 6 0.000154198 -0.000179837 -0.000210548 11 6 -0.000044035 -0.000188811 -0.000272717 12 1 0.000069461 0.000003342 0.000014987 13 1 -0.000007094 -0.000036724 -0.000045435 14 1 -0.000027095 -0.000025600 -0.000048519 15 16 -0.002518583 -0.000914372 -0.003380629 16 8 -0.003583239 -0.000465260 -0.001380303 17 1 0.000110594 0.000069240 -0.000034750 18 1 0.000170082 0.000064452 0.000249700 19 8 -0.000484081 -0.000937719 -0.000346281 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583239 RMS 0.000975601 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= -0.0002760556 Current lowest Hessian eigenvalue = 0.0000119597 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000562 at pt 67 Maximum DWI gradient std dev = 0.012432018 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.32832 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570216 -0.599459 1.647903 2 6 0 0.540593 -0.321517 0.920036 3 6 0 0.823771 1.028045 0.389634 4 6 0 0.003303 2.078700 0.612915 5 1 0 1.253724 -2.387982 0.951634 6 1 0 -1.192260 0.157137 2.108220 7 6 0 1.473285 -1.395824 0.557534 8 6 0 1.998177 1.185249 -0.476385 9 1 0 0.130835 3.037345 0.127208 10 6 0 2.823774 0.155429 -0.754268 11 6 0 2.554703 -1.169443 -0.217234 12 1 0 2.175485 2.182439 -0.880777 13 1 0 3.701487 0.274118 -1.386432 14 1 0 3.254058 -1.965513 -0.472064 15 16 0 -2.056261 -0.279172 -0.314233 16 8 0 -1.823718 1.121031 -0.470838 17 1 0 -0.836400 2.064506 1.296571 18 1 0 -0.805295 -1.599115 1.987305 19 8 0 -1.787898 -1.395193 -1.146915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356812 0.000000 3 C 2.484997 1.477442 0.000000 4 C 2.927911 2.478719 1.351629 0.000000 5 H 2.647710 2.186283 3.488545 4.650757 0.000000 6 H 1.082251 2.154917 2.788620 2.712511 3.714588 7 C 2.449285 1.468148 2.514994 3.773093 1.089909 8 C 3.780797 2.518906 1.467628 2.442202 3.919366 9 H 4.003789 3.475404 2.141569 1.082208 5.601316 10 C 4.226044 2.871183 2.463733 3.677393 3.441526 11 C 3.683577 2.463534 2.862405 4.212983 2.131581 12 H 4.655325 3.490787 2.184880 2.638229 5.009603 13 H 5.312041 3.958008 3.464688 4.574984 4.306376 14 H 4.580987 3.464615 3.950975 5.300967 2.491332 15 S 2.482114 2.875563 3.240189 3.265113 4.123773 16 O 3.003400 3.099264 2.785364 2.330162 4.879267 17 H 2.700185 2.780466 2.157071 1.082907 4.930746 18 H 1.081558 2.140732 3.479710 4.008629 2.436080 19 O 3.150706 3.293469 3.879933 4.286413 3.826357 6 7 8 9 10 6 H 0.000000 7 C 3.452744 0.000000 8 C 4.232740 2.829565 0.000000 9 H 3.737725 4.651918 2.698435 0.000000 10 C 4.931772 2.439473 1.348836 4.041580 0.000000 11 C 4.605136 1.349436 2.433404 4.867324 1.454678 12 H 4.937374 3.919922 1.090577 2.434644 2.131913 13 H 6.014569 3.395967 2.135325 4.761942 1.088163 14 H 5.561767 2.134425 3.391837 5.928089 2.182470 15 S 2.608666 3.803233 4.313848 3.997191 4.919070 16 O 2.824778 4.273444 3.822438 2.801820 4.755197 17 H 2.103204 4.225483 3.457064 1.802600 4.609489 18 H 1.802438 2.697684 4.656384 5.082624 4.874914 19 O 3.655190 3.679736 4.630622 4.995230 4.881200 11 12 13 14 15 11 C 0.000000 12 H 3.437907 0.000000 13 H 2.183118 2.495208 0.000000 14 H 1.089846 4.305330 2.460123 0.000000 15 S 4.697125 4.928303 5.882806 5.573881 0.000000 16 O 4.947843 4.157915 5.664226 5.942269 1.427994 17 H 4.924389 3.718360 5.567443 6.008408 3.094443 18 H 4.041558 5.604560 5.933143 4.760367 2.933299 19 O 4.446735 5.345903 5.742588 5.118790 1.418056 16 17 18 19 16 O 0.000000 17 H 2.233535 0.000000 18 H 3.805108 3.728298 0.000000 19 O 2.605714 4.341139 3.290962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037249 0.7882431 0.6744018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6772515418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775608343150E-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=1.44D-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 0.001585910 0.000583334 0.002026412 2 6 0.000529136 0.000293979 0.000486788 3 6 0.000812930 0.000400350 0.000548282 4 6 0.002055514 0.001118881 0.001688681 5 1 -0.000011321 0.000000196 -0.000016656 6 1 0.000088396 0.000039677 0.000053878 7 6 0.000073022 0.000009625 -0.000042556 8 6 0.000679223 0.000094667 0.000254630 9 1 0.000312128 0.000097224 0.000331592 10 6 0.000171205 -0.000187025 -0.000209476 11 6 -0.000063022 -0.000198865 -0.000305843 12 1 0.000076939 0.000004751 0.000023981 13 1 -0.000005971 -0.000037192 -0.000045368 14 1 -0.000032889 -0.000028324 -0.000054531 15 16 -0.002518737 -0.000945585 -0.003322989 16 8 -0.003537355 -0.000442524 -0.001275224 17 1 0.000109983 0.000067579 -0.000013065 18 1 0.000164654 0.000072161 0.000240005 19 8 -0.000489745 -0.000942909 -0.000368542 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537355 RMS 0.000955449 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010540124 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.59401 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559703 -0.595516 1.660606 2 6 0 0.543699 -0.319738 0.923495 3 6 0 0.828791 1.031098 0.393272 4 6 0 0.016809 2.085234 0.623635 5 1 0 1.252824 -2.387935 0.950438 6 1 0 -1.187088 0.161887 2.111685 7 6 0 1.473961 -1.395771 0.557153 8 6 0 2.002915 1.185812 -0.474710 9 1 0 0.153839 3.048090 0.149249 10 6 0 2.824902 0.154379 -0.755633 11 6 0 2.554107 -1.170898 -0.219201 12 1 0 2.181673 2.182968 -0.878573 13 1 0 3.701313 0.271250 -1.390006 14 1 0 3.251406 -1.967921 -0.476511 15 16 0 -2.062340 -0.281369 -0.322178 16 8 0 -1.840763 1.118657 -0.476730 17 1 0 -0.831076 2.068162 1.296741 18 1 0 -0.793691 -1.593709 2.004552 19 8 0 -1.790276 -1.399745 -1.148773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355316 0.000000 3 C 2.485945 1.478909 0.000000 4 C 2.931569 2.480205 1.350402 0.000000 5 H 2.646197 2.186555 3.489988 4.652286 0.000000 6 H 1.082009 2.153922 2.787874 2.713471 3.715273 7 C 2.448225 1.468823 2.516504 3.774269 1.089937 8 C 3.781496 2.520113 1.468296 2.441298 3.919866 9 H 4.008641 3.477601 2.140879 1.082086 5.603573 10 C 4.225648 2.871958 2.464361 3.676407 3.441724 11 C 3.682465 2.464136 2.863673 4.213151 2.131331 12 H 4.656452 3.491983 2.185105 2.636820 5.010109 13 H 5.311664 3.958798 3.465376 4.573932 4.306279 14 H 4.579882 3.465285 3.952176 5.301038 2.491370 15 S 2.507596 2.888704 3.254701 3.289108 4.128859 16 O 3.024518 3.116933 2.809109 2.365513 4.889097 17 H 2.702077 2.780537 2.155672 1.082716 4.931467 18 H 1.081406 2.140163 3.481132 4.012289 2.435194 19 O 3.170757 3.302748 3.891838 4.307210 3.826704 6 7 8 9 10 6 H 0.000000 7 C 3.453122 0.000000 8 C 4.232491 2.830036 0.000000 9 H 3.738905 4.653709 2.697495 0.000000 10 C 4.931291 2.439551 1.348494 4.040662 0.000000 11 C 4.604984 1.349077 2.433759 4.867946 1.455145 12 H 4.937101 3.920400 1.090587 2.432481 2.131674 13 H 6.014172 3.395804 2.135123 4.760747 1.088202 14 H 5.561930 2.134274 3.391868 5.928479 2.182653 15 S 2.624162 3.810582 4.324602 4.027281 4.925738 16 O 2.835947 4.287034 3.844265 2.844820 4.772426 17 H 2.103512 4.225993 3.456600 1.801958 4.608794 18 H 1.802320 2.697478 4.657626 5.087854 4.875309 19 O 3.665121 3.683129 4.639801 5.024706 4.885665 11 12 13 14 15 11 C 0.000000 12 H 3.438298 0.000000 13 H 2.183267 2.495102 0.000000 14 H 1.089808 4.305330 2.459833 0.000000 15 S 4.702494 4.939047 5.887728 5.577112 0.000000 16 O 4.962183 4.180219 5.680386 5.954591 1.425853 17 H 4.924333 3.717772 5.566871 6.008415 3.107605 18 H 4.041237 5.606112 5.933477 4.760096 2.957259 19 O 4.448610 5.355858 5.745256 5.117941 1.417054 16 17 18 19 16 O 0.000000 17 H 2.250829 0.000000 18 H 3.822310 3.729839 0.000000 19 O 2.607016 4.350515 3.312742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952060 0.7841434 0.6717095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2656557934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823229113644E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-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=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.88D-08 Max=6.41D-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 0.001488641 0.000631705 0.001859335 2 6 0.000550467 0.000314436 0.000491273 3 6 0.000835588 0.000391913 0.000555729 4 6 0.001915811 0.001001691 0.001559867 5 1 -0.000012271 0.000002668 -0.000015099 6 1 0.000089575 0.000048464 0.000058885 7 6 0.000074844 0.000029887 -0.000033434 8 6 0.000716982 0.000096249 0.000296243 9 1 0.000282049 0.000083230 0.000298961 10 6 0.000184476 -0.000188199 -0.000200041 11 6 -0.000081816 -0.000202925 -0.000330646 12 1 0.000082711 0.000006028 0.000032188 13 1 -0.000004326 -0.000036613 -0.000043400 14 1 -0.000038027 -0.000029908 -0.000059060 15 16 -0.002454636 -0.000956170 -0.003164783 16 8 -0.003409528 -0.000421828 -0.001148754 17 1 0.000107790 0.000064334 0.000004790 18 1 0.000153470 0.000076536 0.000222579 19 8 -0.000481799 -0.000911498 -0.000384632 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409528 RMS 0.000912476 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 = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009161707 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.85970 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549397 -0.591061 1.672884 2 6 0 0.547190 -0.317688 0.927110 3 6 0 0.834300 1.034167 0.397139 4 6 0 0.029982 2.091428 0.634046 5 1 0 1.251805 -2.387721 0.949294 6 1 0 -1.181263 0.167214 2.115639 7 6 0 1.474643 -1.395583 0.556835 8 6 0 2.008110 1.186451 -0.472648 9 1 0 0.175812 3.058004 0.170234 10 6 0 2.826201 0.153223 -0.756994 11 6 0 2.553375 -1.172429 -0.221456 12 1 0 2.188654 2.183651 -0.875620 13 1 0 3.701285 0.268264 -1.393590 14 1 0 3.248245 -1.970614 -0.481571 15 16 0 -2.068582 -0.283752 -0.330115 16 8 0 -1.858058 1.116316 -0.482322 17 1 0 -0.824952 2.071965 1.297852 18 1 0 -0.782343 -1.587753 2.021411 19 8 0 -1.792734 -1.404350 -1.150818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354036 0.000000 3 C 2.486667 1.480140 0.000000 4 C 2.934384 2.481376 1.349390 0.000000 5 H 2.644976 2.186781 3.491204 4.653494 0.000000 6 H 1.081789 2.152970 2.786996 2.713822 3.715894 7 C 2.447357 1.469398 2.517782 3.775215 1.089962 8 C 3.782023 2.521119 1.468859 2.440645 3.920282 9 H 4.012425 3.479378 2.140328 1.081969 5.605409 10 C 4.225272 2.872604 2.464904 3.675659 3.441879 11 C 3.681536 2.464663 2.864776 4.213331 2.131120 12 H 4.657341 3.492984 2.185292 2.635804 5.010532 13 H 5.311309 3.959457 3.465966 4.573150 4.306194 14 H 4.578965 3.465868 3.953223 5.301132 2.491410 15 S 2.532660 2.902417 3.269944 3.312862 4.133829 16 O 3.045101 3.134977 2.833548 2.400379 4.898882 17 H 2.703385 2.780407 2.154397 1.082557 4.931857 18 H 1.081263 2.139678 3.482279 4.015100 2.434573 19 O 3.190708 3.312682 3.904337 4.327643 3.827101 6 7 8 9 10 6 H 0.000000 7 C 3.453410 0.000000 8 C 4.232042 2.830427 0.000000 9 H 3.739374 4.655197 2.696910 0.000000 10 C 4.930718 2.439601 1.348215 4.040057 0.000000 11 C 4.604799 1.348776 2.434075 4.868551 1.455536 12 H 4.936597 3.920798 1.090592 2.431015 2.131473 13 H 6.013666 3.395656 2.134957 4.759953 1.088238 14 H 5.562045 2.134153 3.391913 5.928886 2.182811 15 S 2.640533 3.818021 4.336038 4.056474 4.932754 16 O 2.847499 4.300742 3.866816 2.886626 4.790122 17 H 2.103286 4.226244 3.456161 1.801478 4.608132 18 H 1.802199 2.697388 4.658666 5.091952 4.875666 19 O 3.676064 3.686720 4.649578 5.053014 4.890367 11 12 13 14 15 11 C 0.000000 12 H 3.438637 0.000000 13 H 2.183390 2.495006 0.000000 14 H 1.089772 4.305337 2.459593 0.000000 15 S 4.707869 4.950728 5.892967 5.580062 0.000000 16 O 4.976660 4.203542 5.697008 5.966864 1.423965 17 H 4.924173 3.717294 5.566330 6.008305 3.121905 18 H 4.041035 5.607415 5.933798 4.759952 2.980689 19 O 4.450411 5.366650 5.748115 5.116641 1.416116 16 17 18 19 16 O 0.000000 17 H 2.269272 0.000000 18 H 3.838988 3.730803 0.000000 19 O 2.608622 4.360889 3.334301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869378 0.7799726 0.6689473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8546606489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868076725499E-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=7.40D-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=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001368183 0.000656291 0.001670722 2 6 0.000559663 0.000326006 0.000485313 3 6 0.000841673 0.000376984 0.000550776 4 6 0.001757342 0.000886319 0.001409140 5 1 -0.000012935 0.000004718 -0.000013487 6 1 0.000088496 0.000054525 0.000061063 7 6 0.000073247 0.000045997 -0.000025204 8 6 0.000739653 0.000097113 0.000328397 9 1 0.000250029 0.000070785 0.000262303 10 6 0.000194353 -0.000184226 -0.000184174 11 6 -0.000098982 -0.000202202 -0.000346434 12 1 0.000086828 0.000006978 0.000039182 13 1 -0.000002348 -0.000035285 -0.000040078 14 1 -0.000042303 -0.000030403 -0.000061993 15 16 -0.002349730 -0.000951670 -0.002940313 16 8 -0.003232251 -0.000405817 -0.001017331 17 1 0.000104063 0.000060359 0.000018136 18 1 0.000138893 0.000077800 0.000200741 19 8 -0.000463873 -0.000854270 -0.000396758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232251 RMS 0.000856177 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008093028 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.12539 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539320 -0.586146 1.684695 2 6 0 0.551042 -0.315380 0.930880 3 6 0 0.840287 1.037277 0.401225 4 6 0 0.042867 2.097335 0.644095 5 1 0 1.250658 -2.387352 0.948189 6 1 0 -1.174871 0.173085 2.119995 7 6 0 1.475322 -1.395271 0.556568 8 6 0 2.013785 1.187170 -0.470198 9 1 0 0.196745 3.067148 0.190003 10 6 0 2.827684 0.151977 -0.758324 11 6 0 2.552493 -1.174035 -0.223992 12 1 0 2.196467 2.184496 -0.871898 13 1 0 3.701445 0.265170 -1.397120 14 1 0 3.244563 -1.973579 -0.487241 15 16 0 -2.074981 -0.286326 -0.337977 16 8 0 -1.875606 1.113944 -0.487628 17 1 0 -0.818125 2.075907 1.299749 18 1 0 -0.771390 -1.581325 2.037686 19 8 0 -1.795262 -1.408944 -1.153079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352938 0.000000 3 C 2.487189 1.481175 0.000000 4 C 2.936471 2.482273 1.348550 0.000000 5 H 2.644013 2.186968 3.492228 4.654422 0.000000 6 H 1.081593 2.152062 2.786011 2.713652 3.716471 7 C 2.446657 1.469886 2.518867 3.775961 1.089984 8 C 3.782401 2.521962 1.469335 2.440198 3.920636 9 H 4.015278 3.480793 2.139892 1.081858 5.606884 10 C 4.224912 2.873140 2.465372 3.675106 3.442004 11 C 3.680761 2.465121 2.865737 4.213509 2.130943 12 H 4.658020 3.493825 2.185447 2.635113 5.010895 13 H 5.310971 3.960008 3.466472 4.572590 4.306124 14 H 4.578214 3.466374 3.954134 5.301237 2.491450 15 S 2.557215 2.916648 3.285898 3.336402 4.138648 16 O 3.065119 3.153372 2.858672 2.434829 4.908582 17 H 2.704153 2.780096 2.153236 1.082427 4.931951 18 H 1.081129 2.139266 3.483185 4.017169 2.434207 19 O 3.210506 3.323238 3.917394 4.347706 3.827564 6 7 8 9 10 6 H 0.000000 7 C 3.453631 0.000000 8 C 4.231430 2.830758 0.000000 9 H 3.739225 4.656427 2.696630 0.000000 10 C 4.930073 2.439632 1.347988 4.039726 0.000000 11 C 4.604590 1.348524 2.434361 4.869145 1.455867 12 H 4.935901 3.921135 1.090594 2.430143 2.131306 13 H 6.013073 3.395525 2.134822 4.759513 1.088270 14 H 5.562126 2.134056 3.391967 5.929316 2.182948 15 S 2.657608 3.825522 4.348180 4.084763 4.940134 16 O 2.859361 4.314536 3.890119 2.927256 4.808284 17 H 2.102571 4.226262 3.455760 1.801126 4.607504 18 H 1.802089 2.697413 4.659532 5.095048 4.875996 19 O 3.687914 3.690502 4.659933 5.080095 4.895298 11 12 13 14 15 11 C 0.000000 12 H 3.438934 0.000000 13 H 2.183491 2.494921 0.000000 14 H 1.089740 4.305352 2.459394 0.000000 15 S 4.713229 4.963395 5.898562 5.582710 0.000000 16 O 4.991233 4.227945 5.714114 5.979041 1.422288 17 H 4.923918 3.716934 5.565823 6.008086 3.137192 18 H 4.040949 5.608498 5.934113 4.759937 3.003356 19 O 4.452119 5.378269 5.751175 5.114880 1.415240 16 17 18 19 16 O 0.000000 17 H 2.288745 0.000000 18 H 3.854994 3.731230 0.000000 19 O 2.610411 4.372110 3.355444 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789428 0.7757402 0.6661153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4450361293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909720892821E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-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=6.78D-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 0.001238220 0.000660033 0.001477709 2 6 0.000557215 0.000329656 0.000470182 3 6 0.000833288 0.000358462 0.000535686 4 6 0.001596051 0.000780872 0.001250462 5 1 -0.000013469 0.000006328 -0.000012101 6 1 0.000085629 0.000058068 0.000061068 7 6 0.000068751 0.000057968 -0.000019369 8 6 0.000749529 0.000096766 0.000351114 9 1 0.000219181 0.000060372 0.000225391 10 6 0.000201456 -0.000176246 -0.000163524 11 6 -0.000113161 -0.000197572 -0.000353059 12 1 0.000089369 0.000007466 0.000044739 13 1 -0.000000190 -0.000033449 -0.000035860 14 1 -0.000045566 -0.000029908 -0.000063272 15 16 -0.002221037 -0.000936422 -0.002676776 16 8 -0.003028288 -0.000394329 -0.000890459 17 1 0.000099151 0.000056315 0.000027004 18 1 0.000122848 0.000076466 0.000177097 19 8 -0.000438976 -0.000780845 -0.000406032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028288 RMS 0.000793229 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007241894 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.39108 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529491 -0.580831 1.696007 2 6 0 0.555222 -0.312831 0.934789 3 6 0 0.846729 1.040442 0.405511 4 6 0 0.055513 2.103014 0.653729 5 1 0 1.249364 -2.386841 0.947098 6 1 0 -1.167993 0.179449 2.124679 7 6 0 1.475982 -1.394846 0.556335 8 6 0 2.019953 1.187972 -0.467362 9 1 0 0.216704 3.075610 0.208461 10 6 0 2.829367 0.150657 -0.759592 11 6 0 2.551457 -1.175712 -0.226787 12 1 0 2.205136 2.185501 -0.867406 13 1 0 3.701837 0.261981 -1.400529 14 1 0 3.240369 -1.976797 -0.493490 15 16 0 -2.081533 -0.289100 -0.345696 16 8 0 -1.893406 1.111491 -0.492660 17 1 0 -0.810686 2.080007 1.302258 18 1 0 -0.760931 -1.574511 2.053219 19 8 0 -1.797847 -1.413467 -1.155585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351990 0.000000 3 C 2.487546 1.482046 0.000000 4 C 2.937958 2.482944 1.347848 0.000000 5 H 2.643268 2.187122 3.493094 4.655121 0.000000 6 H 1.081420 2.151197 2.784951 2.713073 3.717009 7 C 2.446098 1.470301 2.519789 3.776539 1.090003 8 C 3.782657 2.522672 1.469737 2.439913 3.920943 9 H 4.017357 3.481907 2.139548 1.081752 5.608060 10 C 4.224567 2.873584 2.465774 3.674703 3.442106 11 C 3.680117 2.465518 2.866572 4.213679 2.130795 12 H 4.658525 3.494536 2.185577 2.634679 5.011211 13 H 5.310650 3.960468 3.466905 4.572205 4.306069 14 H 4.577604 3.466811 3.954927 5.301347 2.491491 15 S 2.581180 2.931327 3.302531 3.359765 4.143273 16 O 3.084555 3.172078 2.884458 2.468929 4.918153 17 H 2.704472 2.779642 2.152179 1.082321 4.931803 18 H 1.081002 2.138920 3.483890 4.018625 2.434064 19 O 3.230106 3.334367 3.930964 4.367402 3.828084 6 7 8 9 10 6 H 0.000000 7 C 3.453797 0.000000 8 C 4.230697 2.831043 0.000000 9 H 3.738586 4.657443 2.696594 0.000000 10 C 4.929375 2.439650 1.347803 4.039614 0.000000 11 C 4.604363 1.348312 2.434619 4.869727 1.456149 12 H 4.935060 3.921426 1.090593 2.429741 2.131168 13 H 6.012416 3.395412 2.134712 4.759360 1.088300 14 H 5.562181 2.133977 3.392028 5.929763 2.183069 15 S 2.675228 3.833047 4.361046 4.112208 4.947892 16 O 2.871479 4.328382 3.914187 2.966799 4.826908 17 H 2.101468 4.226092 3.455401 1.800874 4.606908 18 H 1.801994 2.697540 4.660253 5.097306 4.876305 19 O 3.700572 3.694452 4.670838 5.105962 4.900450 11 12 13 14 15 11 C 0.000000 12 H 3.439198 0.000000 13 H 2.183576 2.494848 0.000000 14 H 1.089710 4.305374 2.459227 0.000000 15 S 4.718560 4.977083 5.904551 5.585051 0.000000 16 O 5.005875 4.253466 5.731721 5.991090 1.420790 17 H 4.923585 3.716685 5.565352 6.007779 3.153327 18 H 4.040963 5.609393 5.934423 4.760037 3.025072 19 O 4.453722 5.390686 5.754446 5.112664 1.414426 16 17 18 19 16 O 0.000000 17 H 2.309120 0.000000 18 H 3.870220 3.731209 0.000000 19 O 2.612281 4.384044 3.376026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712397 0.7714561 0.6632136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0374022930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948014047214E-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=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-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 0.001107965 0.000647100 0.001291322 2 6 0.000544187 0.000326690 0.000446919 3 6 0.000812810 0.000338144 0.000512380 4 6 0.001441467 0.000688779 0.001093700 5 1 -0.000013999 0.000007527 -0.000011142 6 1 0.000081500 0.000059459 0.000059506 7 6 0.000061614 0.000066225 -0.000016889 8 6 0.000748640 0.000094905 0.000364861 9 1 0.000191219 0.000051920 0.000190700 10 6 0.000206557 -0.000165426 -0.000139460 11 6 -0.000123335 -0.000189728 -0.000350908 12 1 0.000090450 0.000007425 0.000048795 13 1 0.000002061 -0.000031297 -0.000031100 14 1 -0.000047730 -0.000028567 -0.000062927 15 16 -0.002080431 -0.000913621 -0.002395669 16 8 -0.002813502 -0.000386158 -0.000772906 17 1 0.000093481 0.000052586 0.000031935 18 1 0.000106754 0.000073196 0.000153537 19 8 -0.000409708 -0.000699160 -0.000412653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813502 RMS 0.000728262 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 = 0.006571916 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.65676 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519928 -0.575175 1.706795 2 6 0 0.559685 -0.310057 0.938803 3 6 0 0.853597 1.043675 0.409966 4 6 0 0.067968 2.108529 0.662904 5 1 0 1.247889 -2.386203 0.945972 6 1 0 -1.160702 0.186246 2.129631 7 6 0 1.476603 -1.394318 0.556104 8 6 0 2.026619 1.188854 -0.464150 9 1 0 0.235802 3.083489 0.225574 10 6 0 2.831271 0.149277 -0.760760 11 6 0 2.550272 -1.177450 -0.229811 12 1 0 2.214669 2.186655 -0.862161 13 1 0 3.702507 0.258710 -1.403743 14 1 0 3.235690 -1.980239 -0.500254 15 16 0 -2.088233 -0.292082 -0.353204 16 8 0 -1.911454 1.108911 -0.497430 17 1 0 -0.802721 2.084301 1.305205 18 1 0 -0.751031 -1.567397 2.067899 19 8 0 -1.800475 -1.417865 -1.158362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351171 0.000000 3 C 2.487772 1.482782 0.000000 4 C 2.938979 2.483438 1.347259 0.000000 5 H 2.642699 2.187250 3.493828 4.655638 0.000000 6 H 1.081269 2.150377 2.783852 2.712212 3.717507 7 C 2.445653 1.470653 2.520576 3.776983 1.090019 8 C 3.782816 2.523273 1.470081 2.439748 3.921211 9 H 4.018826 3.482779 2.139279 1.081653 5.608996 10 C 4.224238 2.873952 2.466119 3.674416 3.442193 11 C 3.679580 2.465860 2.867301 4.213839 2.130669 12 H 4.658891 3.495142 2.185688 2.634436 5.011491 13 H 5.310345 3.960852 3.467276 4.571951 4.306028 14 H 4.577110 3.467189 3.955619 5.301455 2.491531 15 S 2.604480 2.946366 3.319795 3.382989 4.147640 16 O 3.103400 3.191044 2.910864 2.502743 4.927543 17 H 2.704451 2.779091 2.151219 1.082237 4.931476 18 H 1.080884 2.138630 3.484432 4.019603 2.434100 19 O 3.249469 3.345996 3.944987 4.386747 3.828633 6 7 8 9 10 6 H 0.000000 7 C 3.453918 0.000000 8 C 4.229887 2.831292 0.000000 9 H 3.737603 4.658283 2.696737 0.000000 10 C 4.928649 2.439661 1.347650 4.039668 0.000000 11 C 4.604125 1.348133 2.434855 4.870293 1.456390 12 H 4.934126 3.921682 1.090589 2.429691 2.131054 13 H 6.011721 3.395314 2.134620 4.759422 1.088327 14 H 5.562214 2.133913 3.392095 5.930219 2.183176 15 S 2.693248 3.840549 4.374641 4.138914 4.956049 16 O 2.883815 4.342236 3.939025 3.005395 4.845996 17 H 2.100105 4.225785 3.455085 1.800697 4.606346 18 H 1.801917 2.697745 4.660851 5.098896 4.876593 19 O 3.713944 3.698539 4.682260 5.130682 4.905822 11 12 13 14 15 11 C 0.000000 12 H 3.439433 0.000000 13 H 2.183647 2.494784 0.000000 14 H 1.089682 4.305400 2.459086 0.000000 15 S 4.723858 4.991808 5.910979 5.587097 0.000000 16 O 5.020564 4.280123 5.749852 6.002994 1.419448 17 H 4.923196 3.716531 5.564914 6.007406 3.170183 18 H 4.041055 5.610128 5.934725 4.760230 3.045698 19 O 4.455223 5.403859 5.757945 5.110023 1.413672 16 17 18 19 16 O 0.000000 17 H 2.330271 0.000000 18 H 3.884600 3.730854 0.000000 19 O 2.614143 4.396571 3.395946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638452 0.7671303 0.6602422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6323013383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982992153968E-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=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000983341 0.000622119 0.001118050 2 6 0.000522175 0.000318479 0.000416763 3 6 0.000782763 0.000317101 0.000482583 4 6 0.001298645 0.000610459 0.000945533 5 1 -0.000014625 0.000008373 -0.000010726 6 1 0.000076563 0.000059153 0.000056886 7 6 0.000052051 0.000071310 -0.000018155 8 6 0.000738816 0.000091494 0.000370377 9 1 0.000166847 0.000045108 0.000159622 10 6 0.000210450 -0.000152844 -0.000113120 11 6 -0.000128949 -0.000179309 -0.000340905 12 1 0.000090215 0.000006865 0.000051384 13 1 0.000004365 -0.000028982 -0.000026048 14 1 -0.000048767 -0.000026556 -0.000061093 15 16 -0.001935930 -0.000885398 -0.002113438 16 8 -0.002598722 -0.000379841 -0.000666415 17 1 0.000087461 0.000049312 0.000033754 18 1 0.000091540 0.000068684 0.000131310 19 8 -0.000378238 -0.000615528 -0.000416362 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598722 RMS 0.000664390 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 = 0.006072694 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.92245 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510645 -0.569234 1.717042 2 6 0 0.564378 -0.307077 0.942869 3 6 0 0.860853 1.046980 0.414547 4 6 0 0.080281 2.113939 0.671591 5 1 0 1.246190 -2.385454 0.944747 6 1 0 -1.153067 0.193415 2.134798 7 6 0 1.477155 -1.393698 0.555839 8 6 0 2.033780 1.189809 -0.460580 9 1 0 0.254180 3.090890 0.241359 10 6 0 2.833420 0.147852 -0.761784 11 6 0 2.548956 -1.179237 -0.233020 12 1 0 2.225058 2.187941 -0.856204 13 1 0 3.703510 0.255373 -1.406682 14 1 0 3.230576 -1.983872 -0.507443 15 16 0 -2.095074 -0.295279 -0.360444 16 8 0 -1.929745 1.106172 -0.501941 17 1 0 -0.794304 2.088828 1.308428 18 1 0 -0.741725 -1.560058 2.081656 19 8 0 -1.803133 -1.422094 -1.161426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350461 0.000000 3 C 2.487900 1.483406 0.000000 4 C 2.939656 2.483800 1.346761 0.000000 5 H 2.642265 2.187355 3.494453 4.656017 0.000000 6 H 1.081138 2.149606 2.782752 2.711187 3.717959 7 C 2.445298 1.470952 2.521250 3.777324 1.090034 8 C 3.782905 2.523783 1.470376 2.439669 3.921447 9 H 4.019839 3.483464 2.139069 1.081561 5.609740 10 C 4.223927 2.874257 2.466415 3.674212 3.442265 11 C 3.679131 2.466156 2.867939 4.213986 2.130562 12 H 4.659150 3.495660 2.185785 2.634331 5.011741 13 H 5.310059 3.961173 3.467595 4.571791 4.305997 14 H 4.576710 3.467515 3.956225 5.301559 2.491568 15 S 2.627055 2.961663 3.337631 3.406112 4.151674 16 O 3.121653 3.210202 2.937838 2.536331 4.936691 17 H 2.704204 2.778491 2.150352 1.082170 4.931032 18 H 1.080774 2.138387 3.484846 4.020227 2.434265 19 O 3.268559 3.358040 3.959399 4.405761 3.829151 6 7 8 9 10 6 H 0.000000 7 C 3.453999 0.000000 8 C 4.229040 2.831510 0.000000 9 H 3.736417 4.658980 2.696999 0.000000 10 C 4.927914 2.439665 1.347524 4.039832 0.000000 11 C 4.603880 1.347980 2.435070 4.870833 1.456597 12 H 4.933148 3.921908 1.090584 2.429881 2.130958 13 H 6.011011 3.395229 2.134544 4.759630 1.088352 14 H 5.562225 2.133860 3.392163 5.930670 2.183271 15 S 2.711537 3.847976 4.388958 4.165010 4.964624 16 O 2.896333 4.356055 3.964623 3.043210 4.865555 17 H 2.098616 4.225388 3.454806 1.800578 4.605816 18 H 1.801859 2.698003 4.661347 5.099984 4.876860 19 O 3.727942 3.702715 4.694159 5.154354 4.911422 11 12 13 14 15 11 C 0.000000 12 H 3.439644 0.000000 13 H 2.183708 2.494728 0.000000 14 H 1.089657 4.305430 2.458966 0.000000 15 S 4.729126 5.007564 5.917890 5.588874 0.000000 16 O 5.035292 4.307912 5.768533 6.014758 1.418246 17 H 4.922773 3.716450 5.564504 6.006990 3.187649 18 H 4.041204 5.610732 5.935015 4.760486 3.065138 19 O 4.456635 5.417733 5.761698 5.107007 1.412981 16 17 18 19 16 O 0.000000 17 H 2.352079 0.000000 18 H 3.898095 3.730283 0.000000 19 O 2.615928 4.409591 3.415143 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567756 0.7627727 0.6572019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2302450255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000504 0.000243 0.000352 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101480408836E-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=1.99D-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=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000867779 0.000589497 0.000961150 2 6 0.000493134 0.000306332 0.000381270 3 6 0.000745641 0.000296038 0.000447988 4 6 0.001169672 0.000544548 0.000810072 5 1 -0.000015407 0.000008930 -0.000010886 6 1 0.000071248 0.000057615 0.000053593 7 6 0.000040366 0.000073779 -0.000023022 8 6 0.000721726 0.000086695 0.000368590 9 1 0.000146092 0.000039571 0.000132734 10 6 0.000213805 -0.000139408 -0.000085485 11 6 -0.000129908 -0.000166960 -0.000324377 12 1 0.000088829 0.000005849 0.000052615 13 1 0.000006703 -0.000026622 -0.000020896 14 1 -0.000048724 -0.000024074 -0.000058020 15 16 -0.001792711 -0.000853172 -0.001842151 16 8 -0.002391040 -0.000374137 -0.000570966 17 1 0.000081412 0.000046472 0.000033346 18 1 0.000077730 0.000063547 0.000111125 19 8 -0.000346346 -0.000534500 -0.000416681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391040 RMS 0.000603594 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 = 0.005742738 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.18814 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501649 -0.563056 1.726741 2 6 0 0.569243 -0.303912 0.946927 3 6 0 0.868456 1.050359 0.419206 4 6 0 0.092498 2.119293 0.679771 5 1 0 1.244208 -2.384613 0.943340 6 1 0 -1.145144 0.200905 2.140133 7 6 0 1.477607 -1.392997 0.555492 8 6 0 2.041425 1.190828 -0.456676 9 1 0 0.271987 3.097908 0.255876 10 6 0 2.835844 0.146397 -0.762619 11 6 0 2.547532 -1.181056 -0.236364 12 1 0 2.236272 2.189332 -0.849594 13 1 0 3.704907 0.251987 -1.409257 14 1 0 3.225093 -1.987657 -0.514948 15 16 0 -2.102048 -0.298693 -0.367365 16 8 0 -1.948272 1.103250 -0.506191 17 1 0 -0.785493 2.093624 1.311789 18 1 0 -0.733027 -1.552553 2.094456 19 8 0 -1.805809 -1.426120 -1.164789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349842 0.000000 3 C 2.487960 1.483937 0.000000 4 C 2.940095 2.484066 1.346338 0.000000 5 H 2.641932 2.187443 3.494987 4.656295 0.000000 6 H 1.081025 2.148884 2.781680 2.710097 3.718363 7 C 2.445011 1.471208 2.521830 3.777586 1.090047 8 C 3.782941 2.524217 1.470632 2.439647 3.921655 9 H 4.020524 3.484005 2.138903 1.081475 5.610335 10 C 4.223635 2.874510 2.466672 3.674065 3.442326 11 C 3.678751 2.466412 2.868498 4.214120 2.130470 12 H 4.659330 3.496104 2.185871 2.634318 5.011963 13 H 5.309792 3.961442 3.467871 4.571693 4.305974 14 H 4.576381 3.467797 3.956757 5.301656 2.491603 15 S 2.648857 2.977110 3.355969 3.429167 4.155290 16 O 3.139312 3.229480 2.965318 2.569745 4.945529 17 H 2.703831 2.777880 2.149571 1.082116 4.930522 18 H 1.080673 2.138185 3.485163 4.020607 2.434513 19 O 3.287348 3.370396 3.974126 4.424470 3.829560 6 7 8 9 10 6 H 0.000000 7 C 3.454045 0.000000 8 C 4.228190 2.831700 0.000000 9 H 3.735145 4.659561 2.697331 0.000000 10 C 4.927190 2.439663 1.347419 4.040063 0.000000 11 C 4.603630 1.347849 2.435265 4.871338 1.456777 12 H 4.932168 3.922106 1.090578 2.430224 2.130876 13 H 6.010306 3.395156 2.134480 4.759923 1.088376 14 H 5.562215 2.133816 3.392231 5.931102 2.183356 15 S 2.729983 3.855268 4.403978 4.190629 4.973641 16 O 2.908998 4.369790 3.990965 3.080415 4.885600 17 H 2.097114 4.224942 3.454559 1.800501 4.605317 18 H 1.801816 2.698291 4.661760 5.100708 4.877105 19 O 3.742486 3.706924 4.706491 5.177099 4.917265 11 12 13 14 15 11 C 0.000000 12 H 3.439833 0.000000 13 H 2.183760 2.494677 0.000000 14 H 1.089634 4.305461 2.458865 0.000000 15 S 4.734376 5.024324 5.925328 5.590421 0.000000 16 O 5.050061 4.336809 5.787799 6.026400 1.417168 17 H 4.922334 3.716424 5.564119 6.006549 3.205629 18 H 4.041387 5.611227 5.935288 4.760780 3.083333 19 O 4.457983 5.432243 5.765744 5.103685 1.412351 16 17 18 19 16 O 0.000000 17 H 2.374436 0.000000 18 H 3.910687 3.729602 0.000000 19 O 2.617587 4.423018 3.433588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500472 0.7583929 0.6540937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8317476184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104366215702E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 0.000762965 0.000552918 0.000821659 2 6 0.000459123 0.000291458 0.000342218 3 6 0.000703789 0.000275387 0.000410234 4 6 0.001054728 0.000488962 0.000689332 5 1 -0.000016344 0.000009273 -0.000011572 6 1 0.000065878 0.000055260 0.000049914 7 6 0.000027087 0.000074139 -0.000030886 8 6 0.000698902 0.000080846 0.000360666 9 1 0.000128627 0.000034979 0.000110047 10 6 0.000217044 -0.000125875 -0.000057477 11 6 -0.000126582 -0.000153326 -0.000302950 12 1 0.000086477 0.000004486 0.000052672 13 1 0.000009069 -0.000024311 -0.000015778 14 1 -0.000047700 -0.000021320 -0.000054006 15 16 -0.001654004 -0.000817861 -0.001589946 16 8 -0.002194751 -0.000368120 -0.000485691 17 1 0.000075537 0.000043953 0.000031498 18 1 0.000065534 0.000058275 0.000093274 19 8 -0.000315380 -0.000459122 -0.000413209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194751 RMS 0.000547014 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 = 0.005573701 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.45383 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492947 -0.556681 1.735884 2 6 0 0.574220 -0.300582 0.950910 3 6 0 0.876360 1.053808 0.423885 4 6 0 0.104656 2.124634 0.687440 5 1 0 1.241885 -2.383699 0.941661 6 1 0 -1.136982 0.208673 2.145591 7 6 0 1.477924 -1.392225 0.555015 8 6 0 2.049536 1.191899 -0.452473 9 1 0 0.289363 3.104627 0.269209 10 6 0 2.838576 0.144924 -0.763215 11 6 0 2.546034 -1.182893 -0.239787 12 1 0 2.248272 2.190799 -0.842403 13 1 0 3.706764 0.248571 -1.411378 14 1 0 3.219320 -1.991554 -0.522649 15 16 0 -2.109140 -0.302324 -0.373932 16 8 0 -1.967028 1.100131 -0.510168 17 1 0 -0.776341 2.098712 1.315177 18 1 0 -0.724937 -1.544927 2.106294 19 8 0 -1.808495 -1.429923 -1.168450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349303 0.000000 3 C 2.487974 1.484391 0.000000 4 C 2.940376 2.484267 1.345978 0.000000 5 H 2.641671 2.187518 3.495447 4.656498 0.000000 6 H 1.080928 2.148212 2.780659 2.709018 3.718715 7 C 2.444774 1.471427 2.522330 3.777790 1.090060 8 C 3.782943 2.524587 1.470855 2.439663 3.921837 9 H 4.020985 3.484438 2.138773 1.081397 5.610811 10 C 4.223363 2.874719 2.466894 3.673958 3.442377 11 C 3.678427 2.466634 2.868990 4.214239 2.130390 12 H 4.659452 3.496484 2.185951 2.634366 5.012158 13 H 5.309545 3.961667 3.468110 4.571634 4.305957 14 H 4.576108 3.468042 3.957224 5.301740 2.491633 15 S 2.669851 2.992597 3.374732 3.452177 4.158398 16 O 3.156373 3.248798 2.993235 2.603026 4.953988 17 H 2.703409 2.777287 2.148871 1.082073 4.929985 18 H 1.080580 2.138016 3.485408 4.020827 2.434809 19 O 3.305809 3.382962 3.989097 4.442899 3.829762 6 7 8 9 10 6 H 0.000000 7 C 3.454061 0.000000 8 C 4.227359 2.831866 0.000000 9 H 3.733875 4.660047 2.697695 0.000000 10 C 4.926487 2.439658 1.347331 4.040324 0.000000 11 C 4.603378 1.347735 2.435442 4.871803 1.456933 12 H 4.931214 3.922279 1.090571 2.430655 2.130806 13 H 6.009617 3.395091 2.134426 4.760258 1.088398 14 H 5.562182 2.133780 3.392299 5.931504 2.183432 15 S 2.748492 3.862364 4.419667 4.215894 4.983118 16 O 2.921769 4.383394 4.018026 3.117168 4.906147 17 H 2.095686 4.224476 3.454342 1.800455 4.604848 18 H 1.801787 2.698588 4.662103 5.101180 4.877325 19 O 3.757499 3.711106 4.719213 5.199040 4.923376 11 12 13 14 15 11 C 0.000000 12 H 3.440001 0.000000 13 H 2.183806 2.494631 0.000000 14 H 1.089614 4.305491 2.458780 0.000000 15 S 4.739625 5.042040 5.933340 5.591789 0.000000 16 O 5.064882 4.366772 5.807689 6.037953 1.416204 17 H 4.921892 3.716438 5.563754 6.006096 3.224038 18 H 4.041586 5.611634 5.935539 4.761090 3.100259 19 O 4.459301 5.447320 5.770134 5.100139 1.411781 16 17 18 19 16 O 0.000000 17 H 2.397246 0.000000 18 H 3.922371 3.728889 0.000000 19 O 2.619091 4.436780 3.451271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436765 0.7540003 0.6509197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4373396152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000506 0.000252 0.000321 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106980824881E-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=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000669327 0.000515103 0.000699192 2 6 0.000422220 0.000274838 0.000301452 3 6 0.000659258 0.000255432 0.000370951 4 6 0.000952875 0.000441593 0.000583699 5 1 -0.000017385 0.000009487 -0.000012677 6 1 0.000060673 0.000052416 0.000046045 7 6 0.000012846 0.000072897 -0.000040852 8 6 0.000671767 0.000074346 0.000347928 9 1 0.000113963 0.000031077 0.000091239 10 6 0.000220326 -0.000112855 -0.000029961 11 6 -0.000119614 -0.000139019 -0.000278317 12 1 0.000083353 0.000002908 0.000051762 13 1 0.000011408 -0.000022117 -0.000010830 14 1 -0.000045853 -0.000018477 -0.000049406 15 16 -0.001521751 -0.000780171 -0.001361619 16 8 -0.002012069 -0.000361272 -0.000409476 17 1 0.000069966 0.000041636 0.000028834 18 1 0.000054971 0.000053196 0.000077798 19 8 -0.000286281 -0.000391017 -0.000405762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012069 RMS 0.000495184 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 = 0.005555324 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.71952 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484542 -0.550136 1.744473 2 6 0 0.579252 -0.297109 0.954751 3 6 0 0.884519 1.057320 0.428532 4 6 0 0.116786 2.129988 0.694602 5 1 0 1.239156 -2.382730 0.939618 6 1 0 -1.128621 0.216688 2.151132 7 6 0 1.478073 -1.391393 0.554358 8 6 0 2.058088 1.193008 -0.448008 9 1 0 0.306427 3.111117 0.281458 10 6 0 2.841648 0.143446 -0.763526 11 6 0 2.544497 -1.184730 -0.243235 12 1 0 2.261003 2.192314 -0.834712 13 1 0 3.709147 0.245139 -1.412955 14 1 0 3.213340 -1.995523 -0.530427 15 16 0 -2.116339 -0.306164 -0.380121 16 8 0 -1.986006 1.096805 -0.513854 17 1 0 -0.766888 2.104103 1.318507 18 1 0 -0.717442 -1.537209 2.117183 19 8 0 -1.811186 -1.433490 -1.172397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348830 0.000000 3 C 2.487960 1.484780 0.000000 4 C 2.940559 2.484422 1.345669 0.000000 5 H 2.641463 2.187582 3.495843 4.656648 0.000000 6 H 1.080846 2.147591 2.779703 2.707995 3.719019 7 C 2.444575 1.471615 2.522763 3.777949 1.090071 8 C 3.782921 2.524903 1.471053 2.439701 3.921996 9 H 4.021295 3.484789 2.138668 1.081326 5.611195 10 C 4.223110 2.874891 2.467088 3.673875 3.442418 11 C 3.678148 2.466826 2.869423 4.214342 2.130319 12 H 4.659533 3.496811 2.186025 2.634455 5.012329 13 H 5.309317 3.961856 3.468319 4.571598 4.305944 14 H 4.575877 3.468253 3.957633 5.301810 2.491659 15 S 2.690014 3.008019 3.393841 3.475156 4.160911 16 O 3.172829 3.268080 3.021517 2.636203 4.961997 17 H 2.702989 2.776730 2.148245 1.082038 4.929446 18 H 1.080494 2.137876 3.485599 4.020946 2.435126 19 O 3.323917 3.395632 4.004240 4.461069 3.829654 6 7 8 9 10 6 H 0.000000 7 C 3.454051 0.000000 8 C 4.226564 2.832010 0.000000 9 H 3.732662 4.660453 2.698069 0.000000 10 C 4.925813 2.439649 1.347256 4.040594 0.000000 11 C 4.603125 1.347636 2.435603 4.872223 1.457070 12 H 4.930305 3.922429 1.090563 2.431131 2.130745 13 H 6.008954 3.395033 2.134379 4.760606 1.088418 14 H 5.562127 2.133748 3.392364 5.931869 2.183502 15 S 2.766984 3.869208 4.435985 4.240907 4.993073 16 O 2.934598 4.396823 4.045774 3.153604 4.927217 17 H 2.094385 4.224011 3.454151 1.800431 4.604407 18 H 1.801770 2.698883 4.662387 5.101483 4.877521 19 O 3.772907 3.715196 4.732284 5.220290 4.929784 11 12 13 14 15 11 C 0.000000 12 H 3.440151 0.000000 13 H 2.183845 2.494589 0.000000 14 H 1.089594 4.305521 2.458708 0.000000 15 S 4.744893 5.060649 5.941967 5.593032 0.000000 16 O 5.079773 4.397746 5.828249 6.049460 1.415343 17 H 4.921456 3.716484 5.563409 6.005639 3.242798 18 H 4.041789 5.611966 5.935767 4.761401 3.115912 19 O 4.460628 5.462894 5.774924 5.096457 1.411270 16 17 18 19 16 O 0.000000 17 H 2.420422 0.000000 18 H 3.933146 3.728201 0.000000 19 O 2.620427 4.450811 3.468194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376793 0.7496034 0.6476822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0475651261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109349141337E-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=1.91D-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=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000586529 0.000477826 0.000592586 2 6 0.000384241 0.000257323 0.000260679 3 6 0.000613770 0.000236333 0.000331599 4 6 0.000862653 0.000400578 0.000492432 5 1 -0.000018448 0.000009650 -0.000014063 6 1 0.000055768 0.000049310 0.000042117 7 6 -0.000001576 0.000070521 -0.000051864 8 6 0.000641613 0.000067607 0.000331805 9 1 0.000101596 0.000027680 0.000075811 10 6 0.000223523 -0.000100792 -0.000003766 11 6 -0.000109882 -0.000124579 -0.000252124 12 1 0.000079659 0.000001243 0.000050134 13 1 0.000013656 -0.000020094 -0.000006162 14 1 -0.000043367 -0.000015689 -0.000044533 15 16 -0.001397104 -0.000740595 -0.001159195 16 8 -0.001843712 -0.000353364 -0.000341264 17 1 0.000064735 0.000039422 0.000025775 18 1 0.000045934 0.000048493 0.000064550 19 8 -0.000259587 -0.000330873 -0.000394516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843712 RMS 0.000448210 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 = 0.005666996 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.98521 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476435 -0.543445 1.752506 2 6 0 0.584288 -0.293511 0.958387 3 6 0 0.892891 1.060888 0.433092 4 6 0 0.128907 2.135374 0.701266 5 1 0 1.235969 -2.381722 0.937125 6 1 0 -1.120096 0.224926 2.156713 7 6 0 1.478027 -1.390511 0.553475 8 6 0 2.067056 1.194144 -0.443316 9 1 0 0.323276 3.117432 0.292725 10 6 0 2.845092 0.141974 -0.763509 11 6 0 2.542959 -1.186553 -0.246657 12 1 0 2.274408 2.193848 -0.826599 13 1 0 3.712117 0.241708 -1.413907 14 1 0 3.207237 -1.999528 -0.538172 15 16 0 -2.123627 -0.310204 -0.385920 16 8 0 -2.005194 1.093274 -0.517225 17 1 0 -0.757175 2.109791 1.321709 18 1 0 -0.710527 -1.529418 2.127148 19 8 0 -1.813879 -1.436818 -1.176611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348416 0.000000 3 C 2.487929 1.485115 0.000000 4 C 2.940683 2.484545 1.345402 0.000000 5 H 2.641294 2.187639 3.496186 4.656755 0.000000 6 H 1.080776 2.147018 2.778816 2.707055 3.719281 7 C 2.444405 1.471778 2.523139 3.778072 1.090082 8 C 3.782882 2.525171 1.471228 2.439755 3.922134 9 H 4.021507 3.485078 2.138583 1.081260 5.611502 10 C 4.222875 2.875032 2.467255 3.673809 3.442452 11 C 3.677904 2.466992 2.869804 4.214427 2.130257 12 H 4.659581 3.497090 2.186095 2.634571 5.012476 13 H 5.309106 3.962014 3.468501 4.571577 4.305932 14 H 4.575678 3.468436 3.957993 5.301862 2.491681 15 S 2.709337 3.023284 3.413218 3.498105 4.162754 16 O 3.188672 3.287251 3.050089 2.669284 4.969493 17 H 2.702603 2.776218 2.147686 1.082010 4.928916 18 H 1.080416 2.137759 3.485751 4.021006 2.435451 19 O 3.341646 3.408310 4.019488 4.478995 3.829138 6 7 8 9 10 6 H 0.000000 7 C 3.454019 0.000000 8 C 4.225810 2.832135 0.000000 9 H 3.731537 4.660792 2.698437 0.000000 10 C 4.925170 2.439636 1.347192 4.040859 0.000000 11 C 4.602872 1.347550 2.435749 4.872598 1.457190 12 H 4.929449 3.922557 1.090555 2.431627 2.130692 13 H 6.008319 3.394980 2.134340 4.760947 1.088438 14 H 5.562052 2.133722 3.392426 5.932192 2.183565 15 S 2.785394 3.875750 4.452885 4.265746 5.003520 16 O 2.947434 4.410035 4.074169 3.189829 4.948828 17 H 2.093241 4.223555 3.453984 1.800424 4.603995 18 H 1.801762 2.699168 4.662622 5.101674 4.877692 19 O 3.788638 3.719138 4.745666 5.240952 4.936522 11 12 13 14 15 11 C 0.000000 12 H 3.440285 0.000000 13 H 2.183880 2.494551 0.000000 14 H 1.089576 4.305550 2.458649 0.000000 15 S 4.750200 5.080077 5.951241 5.594203 0.000000 16 O 5.094753 4.429669 5.849517 6.060965 1.414574 17 H 4.921030 3.716556 5.563084 6.005184 3.261835 18 H 4.041989 5.612234 5.935970 4.761703 3.130311 19 O 4.462004 5.478899 5.780173 5.092726 1.410813 16 17 18 19 16 O 0.000000 17 H 2.443877 0.000000 18 H 3.943017 3.727566 0.000000 19 O 2.621595 4.465049 3.484363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320704 0.7452104 0.6443844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6629707042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000040 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111495360717E-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=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000513777 0.000442066 0.000500286 2 6 0.000346687 0.000239551 0.000221351 3 6 0.000568679 0.000218214 0.000293428 4 6 0.000782423 0.000364464 0.000414087 5 1 -0.000019420 0.000009840 -0.000015566 6 1 0.000051222 0.000046085 0.000038219 7 6 -0.000015399 0.000067435 -0.000062918 8 6 0.000609620 0.000060970 0.000313685 9 1 0.000091061 0.000024660 0.000063209 10 6 0.000226327 -0.000089971 0.000020380 11 6 -0.000098339 -0.000110456 -0.000225771 12 1 0.000075588 -0.000000403 0.000048032 13 1 0.000015721 -0.000018273 -0.000001866 14 1 -0.000040444 -0.000013055 -0.000039665 15 16 -0.001280684 -0.000699669 -0.000982677 16 8 -0.001689374 -0.000344380 -0.000280200 17 1 0.000059835 0.000037241 0.000022564 18 1 0.000038263 0.000044238 0.000053300 19 8 -0.000235543 -0.000278556 -0.000379877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689374 RMS 0.000405927 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 = 0.005887450 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 4.25090 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468625 -0.536627 1.759987 2 6 0 0.589282 -0.289808 0.961768 3 6 0 0.901434 1.064502 0.437522 4 6 0 0.141028 2.140798 0.707441 5 1 0 1.232281 -2.380687 0.934115 6 1 0 -1.111441 0.233366 2.162291 7 6 0 1.477763 -1.389586 0.552332 8 6 0 2.076414 1.195295 -0.438429 9 1 0 0.339979 3.123612 0.303102 10 6 0 2.848932 0.140514 -0.763130 11 6 0 2.541453 -1.188349 -0.250012 12 1 0 2.288429 2.195377 -0.818134 13 1 0 3.715724 0.238290 -1.414167 14 1 0 3.201088 -2.003539 -0.545795 15 16 0 -2.130991 -0.314431 -0.391329 16 8 0 -2.024578 1.089540 -0.520253 17 1 0 -0.747246 2.115760 1.324724 18 1 0 -0.704174 -1.521568 2.136220 19 8 0 -1.816575 -1.439911 -1.181066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348050 0.000000 3 C 2.487888 1.485405 0.000000 4 C 2.940771 2.484645 1.345172 0.000000 5 H 2.641156 2.187690 3.496483 4.656828 0.000000 6 H 1.080718 2.146491 2.777999 2.706209 3.719506 7 C 2.444257 1.471919 2.523466 3.778165 1.090093 8 C 3.782830 2.525400 1.471385 2.439818 3.922255 9 H 4.021654 3.485316 2.138512 1.081200 5.611745 10 C 4.222656 2.875147 2.467401 3.673753 3.442478 11 C 3.677690 2.467135 2.870139 4.214496 2.130201 12 H 4.659602 3.497327 2.186162 2.634708 5.012603 13 H 5.308910 3.962145 3.468660 4.571565 4.305921 14 H 4.575505 3.468594 3.958307 5.301895 2.491701 15 S 2.727818 3.038316 3.432790 3.521011 4.163870 16 O 3.203889 3.306245 3.078881 2.702264 4.976424 17 H 2.702266 2.775753 2.147189 1.081987 4.928402 18 H 1.080344 2.137662 3.485873 4.021033 2.435775 19 O 3.358970 3.420910 4.034784 4.496682 3.828129 6 7 8 9 10 6 H 0.000000 7 C 3.453971 0.000000 8 C 4.225100 2.832242 0.000000 9 H 3.730513 4.661075 2.698792 0.000000 10 C 4.924558 2.439621 1.347137 4.041109 0.000000 11 C 4.602620 1.347474 2.435881 4.872927 1.457296 12 H 4.928644 3.922666 1.090546 2.432127 2.130645 13 H 6.007711 3.394932 2.134306 4.761275 1.088456 14 H 5.561958 2.133698 3.392485 5.932473 2.183623 15 S 2.803665 3.881953 4.470317 4.290462 5.014463 16 O 2.960219 4.422996 4.103171 3.225910 4.970990 17 H 2.092263 4.223116 3.453842 1.800427 4.603611 18 H 1.801760 2.699439 4.662813 5.101791 4.877839 19 O 3.804616 3.722884 4.759325 5.261104 4.943619 11 12 13 14 15 11 C 0.000000 12 H 3.440404 0.000000 13 H 2.183911 2.494517 0.000000 14 H 1.089560 4.305578 2.458600 0.000000 15 S 4.755568 5.100251 5.961188 5.595355 0.000000 16 O 5.109838 4.462470 5.871522 6.072509 1.413888 17 H 4.920617 3.716652 5.562780 6.004732 3.281069 18 H 4.042181 5.612447 5.936147 4.761992 3.143483 19 O 4.463468 5.495279 5.785933 5.089026 1.410407 16 17 18 19 16 O 0.000000 17 H 2.467518 0.000000 18 H 3.951987 3.727001 0.000000 19 O 2.622606 4.479425 3.499784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268621 0.7408282 0.6410304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2840887234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000516 0.000267 0.000276 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113442112082E-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=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000450067 0.000408254 0.000420640 2 6 0.000310710 0.000222009 0.000184583 3 6 0.000524981 0.000201115 0.000257385 4 6 0.000710574 0.000332161 0.000346903 5 1 -0.000020202 0.000010111 -0.000017051 6 1 0.000047050 0.000042822 0.000034414 7 6 -0.000027920 0.000063990 -0.000073188 8 6 0.000576814 0.000054675 0.000294794 9 1 0.000081967 0.000021932 0.000052900 10 6 0.000228342 -0.000080499 0.000041910 11 6 -0.000085908 -0.000096988 -0.000200344 12 1 0.000071314 -0.000001959 0.000045679 13 1 0.000017518 -0.000016664 0.000001997 14 1 -0.000037272 -0.000010636 -0.000035003 15 16 -0.001172776 -0.000657892 -0.000830647 16 8 -0.001548117 -0.000334440 -0.000225613 17 1 0.000055231 0.000035063 0.000019331 18 1 0.000031780 0.000040432 0.000043789 19 8 -0.000214153 -0.000233485 -0.000362477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548117 RMS 0.000368001 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 = 0.006208396 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 4.51659 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461109 -0.529700 1.766918 2 6 0 0.594201 -0.286018 0.964853 3 6 0 0.910114 1.068151 0.441785 4 6 0 0.153147 2.146261 0.713133 5 1 0 1.228070 -2.379633 0.930538 6 1 0 -1.102686 0.241986 2.167823 7 6 0 1.477271 -1.388624 0.550901 8 6 0 2.086136 1.196452 -0.433372 9 1 0 0.356582 3.129682 0.312667 10 6 0 2.853188 0.139074 -0.762363 11 6 0 2.540010 -1.190108 -0.253266 12 1 0 2.303015 2.196883 -0.809366 13 1 0 3.720004 0.234892 -1.413687 14 1 0 3.194957 -2.007528 -0.553225 15 16 0 -2.138415 -0.318826 -0.396354 16 8 0 -2.044140 1.085612 -0.522912 17 1 0 -0.737150 2.121984 1.327493 18 1 0 -0.698363 -1.513670 2.144430 19 8 0 -1.819276 -1.442775 -1.185732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347727 0.000000 3 C 2.487842 1.485656 0.000000 4 C 2.940840 2.484728 1.344972 0.000000 5 H 2.641043 2.187736 3.496739 4.656870 0.000000 6 H 1.080669 2.146009 2.777250 2.705458 3.719702 7 C 2.444129 1.472042 2.523750 3.778232 1.090103 8 C 3.782768 2.525593 1.471526 2.439890 3.922360 9 H 4.021758 3.485515 2.138452 1.081146 5.611934 10 C 4.222450 2.875239 2.467528 3.673705 3.442500 11 C 3.677499 2.467258 2.870434 4.214546 2.130151 12 H 4.659600 3.497527 2.186227 2.634863 5.012710 13 H 5.308724 3.962252 3.468801 4.571560 4.305910 14 H 4.575354 3.468730 3.958580 5.301909 2.491718 15 S 2.745464 3.053057 3.452494 3.543850 4.164228 16 O 3.218469 3.325005 3.107823 2.735115 4.982750 17 H 2.701985 2.775334 2.146747 1.081969 4.927902 18 H 1.080279 2.137581 3.485971 4.021041 2.436097 19 O 3.375865 3.433362 4.050078 4.514124 3.826567 6 7 8 9 10 6 H 0.000000 7 C 3.453912 0.000000 8 C 4.224430 2.832335 0.000000 9 H 3.729592 4.661307 2.699131 0.000000 10 C 4.923974 2.439604 1.347089 4.041344 0.000000 11 C 4.602369 1.347407 2.436002 4.873215 1.457390 12 H 4.927888 3.922759 1.090537 2.432627 2.130604 13 H 6.007129 3.394887 2.134277 4.761587 1.088473 14 H 5.561848 2.133678 3.392541 5.932711 2.183677 15 S 2.821746 3.887795 4.488237 4.315081 5.025906 16 O 2.972894 4.435679 4.132734 3.261883 4.993705 17 H 2.091450 4.222692 3.453723 1.800438 4.603255 18 H 1.801764 2.699695 4.662966 5.101860 4.877963 19 O 3.820766 3.726398 4.773238 5.280806 4.951101 11 12 13 14 15 11 C 0.000000 12 H 3.440512 0.000000 13 H 2.183939 2.494487 0.000000 14 H 1.089544 4.305606 2.458560 0.000000 15 S 4.761016 5.121101 5.971821 5.596534 0.000000 16 O 5.125041 4.496080 5.894282 6.084125 1.413276 17 H 4.920217 3.716770 5.562500 6.004285 3.300416 18 H 4.042363 5.612609 5.936298 4.762266 3.155470 19 O 4.465053 5.511990 5.792249 5.085424 1.410046 16 17 18 19 16 O 0.000000 17 H 2.491243 0.000000 18 H 3.960063 3.726509 0.000000 19 O 2.623477 4.493862 3.514463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220645 0.7364632 0.6376244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9114200020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115209992490E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394359 0.000376489 0.000352072 2 6 0.000277086 0.000205029 0.000151102 3 6 0.000483343 0.000185040 0.000224090 4 6 0.000645674 0.000302881 0.000289105 5 1 -0.000020715 0.000010494 -0.000018402 6 1 0.000043236 0.000039569 0.000030744 7 6 -0.000038603 0.000060447 -0.000082091 8 6 0.000544025 0.000048863 0.000276090 9 1 0.000073992 0.000019437 0.000044406 10 6 0.000229219 -0.000072354 0.000060507 11 6 -0.000073376 -0.000084394 -0.000176593 12 1 0.000066977 -0.000003393 0.000043262 13 1 0.000018969 -0.000015270 0.000005387 14 1 -0.000034022 -0.000008452 -0.000030689 15 16 -0.001073397 -0.000615762 -0.000700845 16 8 -0.001418675 -0.000323701 -0.000176971 17 1 0.000050872 0.000032869 0.000016113 18 1 0.000026319 0.000037038 0.000035760 19 8 -0.000195285 -0.000194831 -0.000343048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418675 RMS 0.000334016 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 = 0.006621580 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 4.78228 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453885 -0.522681 1.773305 2 6 0 0.599019 -0.282156 0.967614 3 6 0 0.918900 1.071826 0.445855 4 6 0 0.165249 2.151754 0.718340 5 1 0 1.223329 -2.378560 0.926366 6 1 0 -1.093862 0.250764 2.173268 7 6 0 1.476548 -1.387628 0.549168 8 6 0 2.096203 1.197608 -0.428159 9 1 0 0.373105 3.135656 0.321478 10 6 0 2.857868 0.137657 -0.761192 11 6 0 2.538655 -1.191823 -0.256398 12 1 0 2.318124 2.198353 -0.800328 13 1 0 3.724979 0.231522 -1.412435 14 1 0 3.188899 -2.011476 -0.560416 15 16 0 -2.145891 -0.323370 -0.401009 16 8 0 -2.063856 1.081499 -0.525175 17 1 0 -0.726947 2.128429 1.329948 18 1 0 -0.693071 -1.505734 2.151812 19 8 0 -1.821986 -1.445417 -1.190578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347441 0.000000 3 C 2.487793 1.485874 0.000000 4 C 2.940898 2.484796 1.344798 0.000000 5 H 2.640954 2.187779 3.496961 4.656883 0.000000 6 H 1.080629 2.145566 2.776565 2.704800 3.719877 7 C 2.444016 1.472149 2.523997 3.778274 1.090112 8 C 3.782695 2.525755 1.471654 2.439967 3.922451 9 H 4.021834 3.485680 2.138400 1.081095 5.612072 10 C 4.222254 2.875310 2.467637 3.673663 3.442517 11 C 3.677328 2.467364 2.870692 4.214579 2.130108 12 H 4.659576 3.497694 2.186290 2.635032 5.012802 13 H 5.308546 3.962338 3.468924 4.571562 4.305900 14 H 4.575220 3.468847 3.958817 5.301902 2.491734 15 S 2.762291 3.067468 3.472275 3.566588 4.163818 16 O 3.232400 3.343483 3.136850 2.767794 4.988444 17 H 2.701761 2.774958 2.146355 1.081953 4.927414 18 H 1.080218 2.137514 3.486051 4.021042 2.436417 19 O 3.392307 3.445611 4.065327 4.531304 3.824416 6 7 8 9 10 6 H 0.000000 7 C 3.453844 0.000000 8 C 4.223796 2.832417 0.000000 9 H 3.728770 4.661495 2.699455 0.000000 10 C 4.923416 2.439587 1.347048 4.041562 0.000000 11 C 4.602121 1.347348 2.436112 4.873461 1.457474 12 H 4.927173 3.922837 1.090528 2.433122 2.130569 13 H 6.006569 3.394846 2.134252 4.761881 1.088490 14 H 5.561727 2.133661 3.392594 5.932909 2.183727 15 S 2.839595 3.893269 4.506603 4.339608 5.037845 16 O 2.985398 4.448063 4.162810 3.297752 5.016962 17 H 2.090799 4.222282 3.453628 1.800454 4.602927 18 H 1.801771 2.699937 4.663084 5.101898 4.878062 19 O 3.837011 3.729662 4.787386 5.300092 4.958985 11 12 13 14 15 11 C 0.000000 12 H 3.440609 0.000000 13 H 2.183964 2.494462 0.000000 14 H 1.089530 4.305632 2.458528 0.000000 15 S 4.766560 5.142565 5.983144 5.597777 0.000000 16 O 5.140364 4.530433 5.917796 6.095833 1.412730 17 H 4.919830 3.716911 5.562245 6.003844 3.319779 18 H 4.042532 5.612725 5.936420 4.762525 3.166317 19 O 4.466788 5.529002 5.799152 5.081978 1.409724 16 17 18 19 16 O 0.000000 17 H 2.514929 0.000000 18 H 3.967252 3.726090 0.000000 19 O 2.624227 4.508274 3.528407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176849 0.7321204 0.6341713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5454184469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000524 0.000275 0.000247 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116817376679E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-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 0.000345663 0.000346708 0.000293139 2 6 0.000246282 0.000188796 0.000121281 3 6 0.000444144 0.000169948 0.000193857 4 6 0.000586492 0.000276048 0.000239022 5 1 -0.000020911 0.000011000 -0.000019554 6 1 0.000039749 0.000036364 0.000027256 7 6 -0.000047139 0.000056980 -0.000089299 8 6 0.000511874 0.000043585 0.000258239 9 1 0.000066892 0.000017140 0.000037343 10 6 0.000228721 -0.000065426 0.000076083 11 6 -0.000061322 -0.000072768 -0.000154953 12 1 0.000062679 -0.000004700 0.000040919 13 1 0.000020029 -0.000014072 0.000008302 14 1 -0.000030827 -0.000006500 -0.000026796 15 16 -0.000982364 -0.000573757 -0.000590636 16 8 -0.001299688 -0.000312324 -0.000133799 17 1 0.000046720 0.000030662 0.000012926 18 1 0.000021727 0.000034003 0.000028991 19 8 -0.000178720 -0.000161687 -0.000322319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299688 RMS 0.000303528 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 = 0.007141380 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 5.04797 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446945 -0.515589 1.779154 2 6 0 0.603721 -0.278235 0.970035 3 6 0 0.927766 1.075518 0.449714 4 6 0 0.177312 2.157265 0.723052 5 1 0 1.218069 -2.377469 0.921591 6 1 0 -1.084998 0.259673 2.178587 7 6 0 1.475600 -1.386601 0.547126 8 6 0 2.106598 1.198758 -0.422796 9 1 0 0.389552 3.141541 0.329576 10 6 0 2.862978 0.136265 -0.759608 11 6 0 2.537408 -1.193488 -0.259396 12 1 0 2.333724 2.199780 -0.791031 13 1 0 3.730658 0.228183 -1.410397 14 1 0 3.182955 -2.015367 -0.567342 15 16 0 -2.153411 -0.328046 -0.405309 16 8 0 -2.083697 1.077213 -0.527016 17 1 0 -0.716706 2.135053 1.332014 18 1 0 -0.688274 -1.497773 2.158396 19 8 0 -1.824712 -1.447847 -1.195574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347186 0.000000 3 C 2.487742 1.486064 0.000000 4 C 2.940952 2.484852 1.344646 0.000000 5 H 2.640887 2.187819 3.497151 4.656867 0.000000 6 H 1.080597 2.145162 2.775937 2.704231 3.720037 7 C 2.443918 1.472243 2.524211 3.778292 1.090122 8 C 3.782612 2.525891 1.471770 2.440051 3.922532 9 H 4.021890 3.485818 2.138354 1.081049 5.612165 10 C 4.222063 2.875363 2.467732 3.673626 3.442530 11 C 3.677172 2.467454 2.870918 4.214594 2.130069 12 H 4.659528 3.497831 2.186351 2.635217 5.012881 13 H 5.308371 3.962405 3.469034 4.571568 4.305891 14 H 4.575102 3.468948 3.959021 5.301874 2.491750 15 S 2.778322 3.081530 3.492092 3.589183 4.162653 16 O 3.245673 3.361639 3.165898 2.800240 4.993491 17 H 2.701594 2.774620 2.146009 1.081940 4.926932 18 H 1.080162 2.137458 3.486116 4.021039 2.436739 19 O 3.408277 3.457621 4.080499 4.548193 3.821662 6 7 8 9 10 6 H 0.000000 7 C 3.453773 0.000000 8 C 4.223193 2.832488 0.000000 9 H 3.728042 4.661641 2.699763 0.000000 10 C 4.922879 2.439568 1.347013 4.041762 0.000000 11 C 4.601876 1.347296 2.436214 4.873669 1.457550 12 H 4.926491 3.922904 1.090518 2.433614 2.130538 13 H 6.006026 3.394807 2.134232 4.762159 1.088506 14 H 5.561597 2.133647 3.392644 5.933065 2.183775 15 S 2.857173 3.898383 4.525385 4.364029 5.050274 16 O 2.997676 4.460129 4.193353 3.333490 5.040742 17 H 2.090305 4.221884 3.453556 1.800473 4.602627 18 H 1.801781 2.700167 4.663169 5.101914 4.878137 19 O 3.853280 3.732668 4.801760 5.318978 4.967285 11 12 13 14 15 11 C 0.000000 12 H 3.440697 0.000000 13 H 2.183987 2.494441 0.000000 14 H 1.089517 4.305659 2.458503 0.000000 15 S 4.772218 5.164598 5.995154 5.599117 0.000000 16 O 5.155804 4.565465 5.942049 6.107643 1.412241 17 H 4.919454 3.717073 5.562016 6.003407 3.339052 18 H 4.042689 5.612798 5.936512 4.762769 3.176078 19 O 4.468693 5.546299 5.806666 5.078729 1.409438 16 17 18 19 16 O 0.000000 17 H 2.538441 0.000000 18 H 3.973562 3.725741 0.000000 19 O 2.624875 4.522560 3.541624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137285 0.7278037 0.6306762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1864818052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118280426527E-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 0.000303108 0.000318786 0.000242612 2 6 0.000218477 0.000173401 0.000095184 3 6 0.000407543 0.000155778 0.000166729 4 6 0.000532032 0.000251258 0.000195234 5 1 -0.000020780 0.000011619 -0.000020477 6 1 0.000036558 0.000033226 0.000023956 7 6 -0.000053438 0.000053681 -0.000094731 8 6 0.000480766 0.000038839 0.000241644 9 1 0.000060471 0.000015012 0.000031390 10 6 0.000226755 -0.000059550 0.000088743 11 6 -0.000050115 -0.000062142 -0.000135584 12 1 0.000058486 -0.000005898 0.000038740 13 1 0.000020689 -0.000013052 0.000010772 14 1 -0.000027777 -0.000004757 -0.000023345 15 16 -0.000899301 -0.000532322 -0.000497331 16 8 -0.001189873 -0.000300416 -0.000095642 17 1 0.000042750 0.000028446 0.000009773 18 1 0.000017877 0.000031275 0.000023284 19 8 -0.000164227 -0.000133183 -0.000300950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189873 RMS 0.000276107 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 = 0.007784378 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 5.31366 # 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 -0.440283 -0.508441 1.784475 2 6 0 0.608298 -0.274269 0.972108 3 6 0 0.936691 1.079217 0.453349 4 6 0 0.189304 2.162778 0.727249 5 1 0 1.212312 -2.376355 0.916214 6 1 0 -1.076119 0.268688 2.183746 7 6 0 1.474439 -1.385543 0.544776 8 6 0 2.117309 1.199900 -0.417279 9 1 0 0.405905 3.147333 0.336980 10 6 0 2.868518 0.134899 -0.757607 11 6 0 2.536284 -1.195099 -0.262254 12 1 0 2.349794 2.201162 -0.781468 13 1 0 3.737042 0.224876 -1.407566 14 1 0 3.177154 -2.019189 -0.573995 15 16 0 -2.160972 -0.332832 -0.409271 16 8 0 -2.103630 1.072766 -0.528412 17 1 0 -0.706504 2.141813 1.333600 18 1 0 -0.683948 -1.489799 2.164215 19 8 0 -1.827462 -1.450068 -1.200694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346959 0.000000 3 C 2.487691 1.486229 0.000000 4 C 2.941006 2.484896 1.344512 0.000000 5 H 2.640842 2.187858 3.497311 4.656821 0.000000 6 H 1.080572 2.144791 2.775362 2.703748 3.720189 7 C 2.443833 1.472325 2.524395 3.778286 1.090131 8 C 3.782516 2.526002 1.471876 2.440140 3.922604 9 H 4.021935 3.485931 2.138312 1.081006 5.612212 10 C 4.221875 2.875400 2.467814 3.673592 3.442541 11 C 3.677030 2.467531 2.871115 4.214590 2.130036 12 H 4.659457 3.497942 2.186411 2.635416 5.012948 13 H 5.308194 3.962453 3.469131 4.571580 4.305882 14 H 4.574996 3.469034 3.959195 5.301823 2.491765 15 S 2.793588 3.095237 3.511910 3.611585 4.160762 16 O 3.258279 3.379440 3.194910 2.832376 4.997884 17 H 2.701483 2.774317 2.145703 1.081930 4.926450 18 H 1.080111 2.137412 3.486169 4.021039 2.437066 19 O 3.423764 3.469366 4.095569 4.564753 3.818316 6 7 8 9 10 6 H 0.000000 7 C 3.453700 0.000000 8 C 4.222614 2.832551 0.000000 9 H 3.727403 4.661749 2.700057 0.000000 10 C 4.922359 2.439550 1.346983 4.041947 0.000000 11 C 4.601635 1.347250 2.436307 4.873840 1.457618 12 H 4.925833 3.922960 1.090508 2.434105 2.130512 13 H 6.005494 3.394770 2.134215 4.762422 1.088521 14 H 5.561461 2.133634 3.392692 5.933181 2.183819 15 S 2.874451 3.903155 4.544559 4.388314 5.063188 16 O 3.009671 4.471866 4.224315 3.369050 5.065015 17 H 2.089967 4.221492 3.453506 1.800493 4.602351 18 H 1.801793 2.700386 4.663221 5.101917 4.878186 19 O 3.869506 3.735423 4.816357 5.337459 4.976010 11 12 13 14 15 11 C 0.000000 12 H 3.440777 0.000000 13 H 2.184008 2.494426 0.000000 14 H 1.089504 4.305685 2.458484 0.000000 15 S 4.778005 5.187163 6.007845 5.600582 0.000000 16 O 5.171349 4.601119 5.967016 6.119554 1.411803 17 H 4.919086 3.717256 5.561811 6.002971 3.358117 18 H 4.042833 5.612827 5.936572 4.762999 3.184808 19 O 4.470790 5.563875 5.814804 5.075711 1.409183 16 17 18 19 16 O 0.000000 17 H 2.561623 0.000000 18 H 3.979004 3.725458 0.000000 19 O 2.625438 4.536608 3.554127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101992 0.7235156 0.6271442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8349511142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 -0.000015 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119613244401E-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=1.45D-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=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265940 0.000292577 0.000199389 2 6 0.000193636 0.000158856 0.000072664 3 6 0.000373519 0.000142454 0.000142556 4 6 0.000481524 0.000228201 0.000156563 5 1 -0.000020339 0.000012330 -0.000021161 6 1 0.000033635 0.000030180 0.000020881 7 6 -0.000057578 0.000050575 -0.000098491 8 6 0.000450937 0.000034591 0.000226483 9 1 0.000054594 0.000013039 0.000026306 10 6 0.000223395 -0.000054557 0.000098774 11 6 -0.000039936 -0.000052463 -0.000118461 12 1 0.000054433 -0.000007014 0.000036773 13 1 0.000020962 -0.000012185 0.000012842 14 1 -0.000024925 -0.000003194 -0.000020325 15 16 -0.000823722 -0.000491848 -0.000418387 16 8 -0.001088105 -0.000288068 -0.000062041 17 1 0.000038945 0.000026237 0.000006643 18 1 0.000014663 0.000028809 0.000018484 19 8 -0.000151579 -0.000108520 -0.000279493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088105 RMS 0.000251361 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008566940 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 5.57935 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433885 -0.501257 1.789280 2 6 0 0.612747 -0.270270 0.973832 3 6 0 0.945657 1.082914 0.456754 4 6 0 0.201187 2.168272 0.730903 5 1 0 1.206089 -2.375213 0.910244 6 1 0 -1.067246 0.277780 2.188714 7 6 0 1.473082 -1.384454 0.542122 8 6 0 2.128331 1.201031 -0.411598 9 1 0 0.422138 3.153024 0.343690 10 6 0 2.874485 0.133562 -0.755188 11 6 0 2.535296 -1.196654 -0.264974 12 1 0 2.366323 2.202497 -0.771617 13 1 0 3.744126 0.221606 -1.403942 14 1 0 3.171520 -2.022931 -0.580379 15 16 0 -2.168574 -0.337710 -0.412915 16 8 0 -2.123617 1.068172 -0.529340 17 1 0 -0.696429 2.148660 1.334606 18 1 0 -0.680061 -1.481826 2.169302 19 8 0 -1.830246 -1.452086 -1.205915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346755 0.000000 3 C 2.487641 1.486373 0.000000 4 C 2.941065 2.484931 1.344395 0.000000 5 H 2.640820 2.187895 3.497444 4.656742 0.000000 6 H 1.080552 2.144452 2.774835 2.703349 3.720337 7 C 2.443760 1.472398 2.524553 3.778256 1.090139 8 C 3.782406 2.526091 1.471973 2.440235 3.922667 9 H 4.021974 3.486023 2.138274 1.080967 5.612216 10 C 4.221685 2.875421 2.467883 3.673559 3.442551 11 C 3.676897 2.467594 2.871284 4.214566 2.130007 12 H 4.659360 3.498027 2.186470 2.635630 5.013005 13 H 5.308010 3.962484 3.469217 4.571596 4.305874 14 H 4.574901 3.469108 3.959341 5.301747 2.491782 15 S 2.808123 3.108595 3.531704 3.633736 4.158187 16 O 3.270213 3.396858 3.223824 2.864115 5.001624 17 H 2.701429 2.774044 2.145434 1.081922 4.925960 18 H 1.080063 2.137374 3.486211 4.021045 2.437402 19 O 3.438763 3.480834 4.110514 4.580936 3.814397 6 7 8 9 10 6 H 0.000000 7 C 3.453629 0.000000 8 C 4.222053 2.832607 0.000000 9 H 3.726850 4.661820 2.700339 0.000000 10 C 4.921849 2.439531 1.346956 4.042115 0.000000 11 C 4.601396 1.347209 2.436393 4.873972 1.457680 12 H 4.925189 3.923009 1.090498 2.434597 2.130491 13 H 6.004967 3.394735 2.134201 4.762671 1.088535 14 H 5.561320 2.133624 3.392737 5.933255 2.183861 15 S 2.891405 3.907612 4.564112 4.412422 5.076583 16 O 3.021333 4.483263 4.255652 3.404360 5.089748 17 H 2.089785 4.221102 3.453476 1.800515 4.602096 18 H 1.801805 2.700597 4.663242 5.101915 4.878208 19 O 3.885629 3.737939 4.831180 5.355516 4.985171 11 12 13 14 15 11 C 0.000000 12 H 3.440852 0.000000 13 H 2.184028 2.494415 0.000000 14 H 1.089493 4.305712 2.458471 0.000000 15 S 4.783938 5.210240 6.021212 5.602198 0.000000 16 O 5.186983 4.637343 5.992663 6.131558 1.411410 17 H 4.918722 3.717461 5.561628 6.002530 3.376844 18 H 4.042962 5.612814 5.936597 4.763215 3.192572 19 O 4.473094 5.581736 5.823579 5.072950 1.408953 16 17 18 19 16 O 0.000000 17 H 2.584302 0.000000 18 H 3.983592 3.725240 0.000000 19 O 2.625932 4.550292 3.565936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071002 0.7192578 0.6235802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4911201098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 -0.000010 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120828121031E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233511 0.000267953 0.000162530 2 6 0.000171607 0.000145146 0.000053424 3 6 0.000341961 0.000129909 0.000121047 4 6 0.000434375 0.000206648 0.000122064 5 1 -0.000019623 0.000013104 -0.000021637 6 1 0.000030956 0.000027246 0.000018048 7 6 -0.000059772 0.000047645 -0.000100787 8 6 0.000422478 0.000030797 0.000212796 9 1 0.000049155 0.000011209 0.000021910 10 6 0.000218809 -0.000050282 0.000106545 11 6 -0.000030805 -0.000043658 -0.000103421 12 1 0.000050529 -0.000008083 0.000035037 13 1 0.000020890 -0.000011452 0.000014577 14 1 -0.000022291 -0.000001783 -0.000017704 15 16 -0.000755032 -0.000452667 -0.000351540 16 8 -0.000993483 -0.000275335 -0.000032536 17 1 0.000035316 0.000024049 0.000003545 18 1 0.000011997 0.000026567 0.000014458 19 8 -0.000140580 -0.000087014 -0.000258357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993483 RMS 0.000228950 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 = 0.009515427 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 5.84504 # 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 -0.427738 -0.494054 1.793584 2 6 0 0.617070 -0.266249 0.975211 3 6 0 0.954647 1.086598 0.459920 4 6 0 0.212916 2.173726 0.733975 5 1 0 1.199434 -2.374039 0.903692 6 1 0 -1.058395 0.286920 2.193471 7 6 0 1.471550 -1.383334 0.539170 8 6 0 2.139658 1.202152 -0.405736 9 1 0 0.438208 3.158602 0.349692 10 6 0 2.880880 0.132253 -0.752346 11 6 0 2.534455 -1.198149 -0.267559 12 1 0 2.383303 2.203788 -0.761444 13 1 0 3.751907 0.218374 -1.399518 14 1 0 3.166070 -2.026586 -0.586505 15 16 0 -2.176223 -0.342661 -0.416254 16 8 0 -2.143621 1.063443 -0.529775 17 1 0 -0.686574 2.155545 1.334916 18 1 0 -0.676581 -1.473867 2.173692 19 8 0 -1.833075 -1.453899 -1.211218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346571 0.000000 3 C 2.487591 1.486499 0.000000 4 C 2.941132 2.484957 1.344291 0.000000 5 H 2.640822 2.187931 3.497551 4.656629 0.000000 6 H 1.080536 2.144140 2.774351 2.703035 3.720487 7 C 2.443699 1.472463 2.524685 3.778198 1.090147 8 C 3.782280 2.526161 1.472062 2.440335 3.922724 9 H 4.022012 3.486097 2.138237 1.080930 5.612174 10 C 4.221489 2.875428 2.467942 3.673526 3.442560 11 C 3.676771 2.467646 2.871427 4.214517 2.129982 12 H 4.659235 3.498089 2.186527 2.635861 5.013055 13 H 5.307813 3.962499 3.469292 4.571614 4.305868 14 H 4.574815 3.469170 3.959459 5.301642 2.491800 15 S 2.821968 3.121618 3.551451 3.655573 4.154975 16 O 3.281470 3.413866 3.252582 2.895351 5.004711 17 H 2.701434 2.773799 2.145197 1.081917 4.925455 18 H 1.080018 2.137342 3.486244 4.021060 2.437754 19 O 3.453275 3.492019 4.125315 4.596685 3.809937 6 7 8 9 10 6 H 0.000000 7 C 3.453561 0.000000 8 C 4.221501 2.832658 0.000000 9 H 3.726379 4.661853 2.700611 0.000000 10 C 4.921346 2.439514 1.346934 4.042266 0.000000 11 C 4.601160 1.347172 2.436473 4.874067 1.457738 12 H 4.924550 3.923051 1.090488 2.435095 2.130474 13 H 6.004438 3.394703 2.134190 4.762906 1.088548 14 H 5.561176 2.133616 3.392779 5.933285 2.183901 15 S 2.908019 3.911787 4.584036 4.436301 5.090460 16 O 3.032618 4.494309 4.287319 3.439330 5.114905 17 H 2.089767 4.220707 3.453465 1.800535 4.601858 18 H 1.801817 2.700801 4.663232 5.101912 4.878201 19 O 3.901600 3.740238 4.846238 5.373112 4.994778 11 12 13 14 15 11 C 0.000000 12 H 3.440922 0.000000 13 H 2.184046 2.494410 0.000000 14 H 1.089482 4.305739 2.458463 0.000000 15 S 4.790037 5.233816 6.035254 5.603988 0.000000 16 O 5.202687 4.674088 6.018957 6.143640 1.411056 17 H 4.918355 3.717688 5.561463 6.002078 3.395097 18 H 4.043078 5.612758 5.936583 4.763418 3.199434 19 O 4.475625 5.599894 5.833008 5.070472 1.408747 16 17 18 19 16 O 0.000000 17 H 2.606289 0.000000 18 H 3.987341 3.725087 0.000000 19 O 2.626369 4.563479 3.577080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044360 0.7150309 0.6199889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1552551214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121935831111E-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=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205287 0.000244815 0.000131216 2 6 0.000152128 0.000132205 0.000037097 3 6 0.000312699 0.000118114 0.000101883 4 6 0.000390170 0.000186413 0.000090986 5 1 -0.000018676 0.000013929 -0.000021937 6 1 0.000028505 0.000024437 0.000015467 7 6 -0.000060291 0.000044850 -0.000101896 8 6 0.000395391 0.000027421 0.000200519 9 1 0.000044081 0.000009511 0.000018059 10 6 0.000213247 -0.000046618 0.000112458 11 6 -0.000022651 -0.000035623 -0.000090239 12 1 0.000046773 -0.000009128 0.000033542 13 1 0.000020520 -0.000010831 0.000016046 14 1 -0.000019872 -0.000000503 -0.000015433 15 16 -0.000692631 -0.000415019 -0.000294793 16 8 -0.000905312 -0.000262265 -0.000006677 17 1 0.000031886 0.000021900 0.000000483 18 1 0.000009800 0.000024512 0.000011092 19 8 -0.000131056 -0.000068120 -0.000237871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905312 RMS 0.000208591 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 = 0.010654812 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 6.11072 # 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 -0.421824 -0.486854 1.797403 2 6 0 0.621270 -0.262219 0.976247 3 6 0 0.963641 1.090260 0.462840 4 6 0 0.224436 2.179114 0.736412 5 1 0 1.192383 -2.372830 0.896563 6 1 0 -1.049577 0.296078 2.198000 7 6 0 1.469861 -1.382185 0.535921 8 6 0 2.151291 1.203262 -0.399671 9 1 0 0.454063 3.164049 0.354951 10 6 0 2.887703 0.130977 -0.749073 11 6 0 2.533773 -1.199582 -0.270013 12 1 0 2.400736 2.205037 -0.750907 13 1 0 3.760387 0.215187 -1.394283 14 1 0 3.160823 -2.030144 -0.592388 15 16 0 -2.183922 -0.347668 -0.419304 16 8 0 -2.163597 1.058597 -0.529692 17 1 0 -0.677043 2.162413 1.334403 18 1 0 -0.673470 -1.465939 2.177422 19 8 0 -1.835964 -1.455504 -1.216588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346405 0.000000 3 C 2.487542 1.486608 0.000000 4 C 2.941214 2.484976 1.344198 0.000000 5 H 2.640849 2.187967 3.497633 4.656476 0.000000 6 H 1.080525 2.143854 2.773906 2.702808 3.720645 7 C 2.443650 1.472520 2.524794 3.778112 1.090154 8 C 3.782136 2.526212 1.472144 2.440439 3.922775 9 H 4.022056 3.486155 2.138202 1.080896 5.612084 10 C 4.221282 2.875421 2.467989 3.673489 3.442569 11 C 3.676649 2.467687 2.871545 4.214442 2.129962 12 H 4.659078 3.498129 2.186584 2.636109 5.013097 13 H 5.307600 3.962497 3.469358 4.571632 4.305863 14 H 4.574736 3.469222 3.959550 5.301503 2.491820 15 S 2.835164 3.134321 3.571130 3.677023 4.151172 16 O 3.292045 3.430436 3.281119 2.925966 5.007145 17 H 2.701503 2.773578 2.144989 1.081914 4.924925 18 H 1.079976 2.137315 3.486270 4.021089 2.438126 19 O 3.467308 3.502922 4.139950 4.611931 3.804969 6 7 8 9 10 6 H 0.000000 7 C 3.453497 0.000000 8 C 4.220952 2.832705 0.000000 9 H 3.725992 4.661849 2.700874 0.000000 10 C 4.920840 2.439497 1.346914 4.042400 0.000000 11 C 4.600923 1.347139 2.436548 4.874121 1.457791 12 H 4.923904 3.923087 1.090478 2.435603 2.130461 13 H 6.003898 3.394672 2.134182 4.763127 1.088561 14 H 5.561029 2.133609 3.392818 5.933266 2.183939 15 S 2.924282 3.915713 4.604329 4.459886 5.104824 16 O 3.043481 4.504993 4.319270 3.473854 5.140451 17 H 2.089925 4.220301 3.453471 1.800556 4.601632 18 H 1.801828 2.701001 4.663188 5.101913 4.878162 19 O 3.917379 3.742345 4.861543 5.390197 5.004850 11 12 13 14 15 11 C 0.000000 12 H 3.440987 0.000000 13 H 2.184065 2.494411 0.000000 14 H 1.089472 4.305766 2.458460 0.000000 15 S 4.796321 5.257885 6.049975 5.605978 0.000000 16 O 5.218438 4.711305 6.045861 6.155786 1.410737 17 H 4.917978 3.717937 5.561313 6.001606 3.412723 18 H 4.043179 5.612657 5.936527 4.763610 3.205461 19 O 4.478405 5.618367 5.843110 5.068305 1.408559 16 17 18 19 16 O 0.000000 17 H 2.627375 0.000000 18 H 3.990266 3.725001 0.000000 19 O 2.626761 4.576022 3.587591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022127 0.7108349 0.6163752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8276222819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000535 0.000284 0.000166 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122945937797E-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180792 0.000223065 0.000104724 2 6 0.000134930 0.000119977 0.000023275 3 6 0.000285558 0.000107050 0.000084720 4 6 0.000348611 0.000167352 0.000062754 5 1 -0.000017543 0.000014790 -0.000022110 6 1 0.000026272 0.000021766 0.000013142 7 6 -0.000059417 0.000042151 -0.000102092 8 6 0.000369630 0.000024434 0.000189575 9 1 0.000039326 0.000007943 0.000014652 10 6 0.000206990 -0.000043474 0.000116926 11 6 -0.000015359 -0.000028262 -0.000078667 12 1 0.000043149 -0.000010177 0.000032269 13 1 0.000019893 -0.000010315 0.000017315 14 1 -0.000017648 0.000000670 -0.000013467 15 16 -0.000635929 -0.000379078 -0.000246454 16 8 -0.000823098 -0.000248919 0.000015951 17 1 0.000028687 0.000019796 -0.000002551 18 1 0.000008010 0.000022620 0.000008295 19 8 -0.000122852 -0.000051387 -0.000218256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823098 RMS 0.000190060 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 = 0.012017943 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 6.37641 # 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 -0.416124 -0.479678 1.800757 2 6 0 0.625352 -0.258194 0.976941 3 6 0 0.972621 1.093887 0.465502 4 6 0 0.235688 2.184408 0.738153 5 1 0 1.184970 -2.371587 0.888858 6 1 0 -1.040796 0.305224 2.202293 7 6 0 1.468037 -1.381009 0.532378 8 6 0 2.163229 1.204361 -0.393381 9 1 0 0.469636 3.169342 0.359419 10 6 0 2.894960 0.129737 -0.745357 11 6 0 2.533266 -1.200951 -0.272340 12 1 0 2.418620 2.206249 -0.739958 13 1 0 3.769573 0.212054 -1.388215 14 1 0 3.155800 -2.033597 -0.598042 15 16 0 -2.191681 -0.352711 -0.422072 16 8 0 -2.183499 1.053649 -0.529062 17 1 0 -0.667945 2.169209 1.332926 18 1 0 -0.670687 -1.458060 2.180529 19 8 0 -1.838930 -1.456894 -1.222013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346254 0.000000 3 C 2.487493 1.486704 0.000000 4 C 2.941315 2.484987 1.344115 0.000000 5 H 2.640905 2.188004 3.497689 4.656279 0.000000 6 H 1.080517 2.143589 2.773496 2.702674 3.720814 7 C 2.443613 1.472572 2.524880 3.777992 1.090160 8 C 3.781969 2.526246 1.472220 2.440549 3.922822 9 H 4.022111 3.486199 2.138168 1.080864 5.611943 10 C 4.221061 2.875400 2.468026 3.673446 3.442579 11 C 3.676529 2.467718 2.871638 4.214335 2.129946 12 H 4.658884 3.498147 2.186640 2.636377 5.013134 13 H 5.307362 3.962477 3.469414 4.571648 4.305861 14 H 4.574663 3.469264 3.959615 5.301324 2.491843 15 S 2.847753 3.146720 3.590716 3.698001 4.146826 16 O 3.301933 3.446538 3.309362 2.955827 5.008924 17 H 2.701644 2.773378 2.144807 1.081913 4.924359 18 H 1.079936 2.137292 3.486289 4.021136 2.438525 19 O 3.480872 3.513541 4.154397 4.626594 3.799528 6 7 8 9 10 6 H 0.000000 7 C 3.453439 0.000000 8 C 4.220397 2.832748 0.000000 9 H 3.725690 4.661804 2.701132 0.000000 10 C 4.920326 2.439482 1.346898 4.042515 0.000000 11 C 4.600683 1.347110 2.436617 4.874131 1.457841 12 H 4.923240 3.923120 1.090467 2.436127 2.130453 13 H 6.003339 3.394643 2.134177 4.763335 1.088573 14 H 5.560879 2.133604 3.392853 5.933193 2.183976 15 S 2.940189 3.919427 4.624990 4.483101 5.119686 16 O 3.053885 4.515300 4.351456 3.507803 5.166348 17 H 2.090277 4.219875 3.453493 1.800576 4.601412 18 H 1.801839 2.701199 4.663108 5.101924 4.878089 19 O 3.932932 3.744286 4.877109 5.406706 5.015408 11 12 13 14 15 11 C 0.000000 12 H 3.441050 0.000000 13 H 2.184082 2.494419 0.000000 14 H 1.089463 4.305794 2.458462 0.000000 15 S 4.802817 5.282442 6.065389 5.608199 0.000000 16 O 5.234215 4.748943 6.073343 6.167979 1.410448 17 H 4.917581 3.718212 5.561171 6.001103 3.429559 18 H 4.043264 5.612506 5.936424 4.763791 3.210724 19 O 4.481460 5.637174 5.853915 5.066484 1.408389 16 17 18 19 16 O 0.000000 17 H 2.647334 0.000000 18 H 3.992389 3.724986 0.000000 19 O 2.627116 4.587760 3.597511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004396 0.7066698 0.6127437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5085204654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000007 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123867077326E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-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 0.000159607 0.000202640 0.000082397 2 6 0.000119752 0.000108421 0.000011610 3 6 0.000260351 0.000096733 0.000069249 4 6 0.000309504 0.000149319 0.000036906 5 1 -0.000016261 0.000015686 -0.000022199 6 1 0.000024242 0.000019236 0.000011064 7 6 -0.000057411 0.000039510 -0.000101654 8 6 0.000345131 0.000021823 0.000179871 9 1 0.000034853 0.000006499 0.000011607 10 6 0.000200309 -0.000040803 0.000120300 11 6 -0.000008799 -0.000021484 -0.000068455 12 1 0.000039642 -0.000011243 0.000031212 13 1 0.000019048 -0.000009893 0.000018455 14 1 -0.000015602 0.000001741 -0.000011767 15 16 -0.000584378 -0.000345006 -0.000205122 16 8 -0.000746489 -0.000235345 0.000035737 17 1 0.000025774 0.000017746 -0.000005554 18 1 0.000006573 0.000020867 0.000005989 19 8 -0.000115844 -0.000036445 -0.000199648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746489 RMS 0.000173182 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 = 0.013638614 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.64209 # 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 -0.410615 -0.472550 1.803663 2 6 0 0.629319 -0.254191 0.977295 3 6 0 0.981563 1.097463 0.467890 4 6 0 0.246601 2.189575 0.739124 5 1 0 1.177227 -2.370310 0.880568 6 1 0 -1.032052 0.314321 2.206346 7 6 0 1.466099 -1.379811 0.528538 8 6 0 2.175472 1.205449 -0.386839 9 1 0 0.484851 3.174457 0.363029 10 6 0 2.902662 0.128539 -0.741177 11 6 0 2.532952 -1.202251 -0.274540 12 1 0 2.436955 2.207426 -0.728546 13 1 0 3.779482 0.208985 -1.381277 14 1 0 3.151028 -2.036932 -0.603476 15 16 0 -2.199504 -0.357772 -0.424567 16 8 0 -2.203277 1.048621 -0.527854 17 1 0 -0.659395 2.175873 1.330331 18 1 0 -0.668188 -1.450251 2.183051 19 8 0 -1.841991 -1.458058 -1.227483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346115 0.000000 3 C 2.487446 1.486787 0.000000 4 C 2.941442 2.484992 1.344041 0.000000 5 H 2.640993 2.188041 3.497719 4.656031 0.000000 6 H 1.080511 2.143345 2.773119 2.702641 3.721001 7 C 2.443588 1.472619 2.524944 3.777835 1.090165 8 C 3.781775 2.526261 1.472291 2.440664 3.922864 9 H 4.022181 3.486232 2.138135 1.080834 5.611744 10 C 4.220819 2.875363 2.468051 3.673393 3.442590 11 C 3.676408 2.467737 2.871706 4.214190 2.129935 12 H 4.658648 3.498142 2.186696 2.636669 5.013165 13 H 5.307094 3.962439 3.469461 4.571661 4.305861 14 H 4.574594 3.469297 3.959651 5.301097 2.491870 15 S 2.859773 3.158826 3.610177 3.718412 4.141980 16 O 3.311128 3.462136 3.337229 2.984780 5.010045 17 H 2.701866 2.773198 2.144649 1.081917 4.923744 18 H 1.079898 2.137272 3.486302 4.021206 2.438960 19 O 3.493981 3.523877 4.168625 4.640580 3.793647 6 7 8 9 10 6 H 0.000000 7 C 3.453387 0.000000 8 C 4.219826 2.832789 0.000000 9 H 3.725478 4.661716 2.701387 0.000000 10 C 4.919794 2.439469 1.346883 4.042610 0.000000 11 C 4.600439 1.347084 2.436683 4.874093 1.457888 12 H 4.922544 3.923148 1.090456 2.436676 2.130449 13 H 6.002749 3.394615 2.134173 4.763530 1.088584 14 H 5.560724 2.133600 3.392885 5.933060 2.184012 15 S 2.955733 3.922960 4.646019 4.505853 5.135059 16 O 3.063791 4.525215 4.383825 3.541028 5.192559 17 H 2.090849 4.219418 3.453530 1.800595 4.601193 18 H 1.801848 2.701399 4.662990 5.101951 4.877976 19 O 3.948229 3.746090 4.892950 5.422556 5.026481 11 12 13 14 15 11 C 0.000000 12 H 3.441110 0.000000 13 H 2.184101 2.494434 0.000000 14 H 1.089453 4.305823 2.458469 0.000000 15 S 4.809551 5.307484 6.081511 5.610684 0.000000 16 O 5.249996 4.786946 6.101371 6.180205 1.410186 17 H 4.917155 3.718515 5.561034 6.000555 3.445426 18 H 4.043334 5.612300 5.936267 4.763962 3.215293 19 O 4.484825 5.656331 5.865462 5.065049 1.408232 16 17 18 19 16 O 0.000000 17 H 2.665918 0.000000 18 H 3.993728 3.725049 0.000000 19 O 2.627441 4.598521 3.606884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991296 0.7025360 0.6090997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1983180742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124707205754E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-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=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141365 0.000183483 0.000063663 2 6 0.000106333 0.000097482 0.000001749 3 6 0.000236939 0.000087236 0.000055206 4 6 0.000272736 0.000132175 0.000013085 5 1 -0.000014863 0.000016619 -0.000022243 6 1 0.000022413 0.000016855 0.000009221 7 6 -0.000054487 0.000036890 -0.000100818 8 6 0.000321829 0.000019593 0.000171346 9 1 0.000030642 0.000005178 0.000008864 10 6 0.000193442 -0.000038580 0.000122885 11 6 -0.000002857 -0.000015210 -0.000059380 12 1 0.000036234 -0.000012337 0.000030359 13 1 0.000018009 -0.000009566 0.000019527 14 1 -0.000013701 0.000002723 -0.000010288 15 16 -0.000537492 -0.000312911 -0.000169623 16 8 -0.000675255 -0.000221605 0.000053030 17 1 0.000023204 0.000015750 -0.000008547 18 1 0.000005435 0.000019230 0.000004105 19 8 -0.000109926 -0.000023004 -0.000182140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675255 RMS 0.000157828 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 = 0.015567443 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.90777 # 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 -0.405276 -0.465500 1.806138 2 6 0 0.633173 -0.250228 0.977303 3 6 0 0.990438 1.100971 0.469983 4 6 0 0.257097 2.194578 0.739238 5 1 0 1.169190 -2.369007 0.871677 6 1 0 -1.023343 0.323332 2.210159 7 6 0 1.464070 -1.378597 0.524395 8 6 0 2.188017 1.206525 -0.380018 9 1 0 0.499616 3.179360 0.365700 10 6 0 2.910820 0.127389 -0.736507 11 6 0 2.532852 -1.203479 -0.276612 12 1 0 2.455734 2.208572 -0.716617 13 1 0 3.790136 0.205997 -1.373421 14 1 0 3.146541 -2.040135 -0.608697 15 16 0 -2.207396 -0.362830 -0.426788 16 8 0 -2.222872 1.043536 -0.526031 17 1 0 -0.651522 2.182339 1.326452 18 1 0 -0.665924 -1.442540 2.185025 19 8 0 -1.845167 -1.458979 -1.232988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345988 0.000000 3 C 2.487400 1.486860 0.000000 4 C 2.941603 2.484992 1.343973 0.000000 5 H 2.641116 2.188079 3.497722 4.655723 0.000000 6 H 1.080507 2.143117 2.772770 2.702721 3.721212 7 C 2.443576 1.472662 2.524985 3.777635 1.090169 8 C 3.781548 2.526260 1.472357 2.440785 3.922904 9 H 4.022275 3.486255 2.138102 1.080806 5.611481 10 C 4.220550 2.875311 2.468065 3.673327 3.442604 11 C 3.676282 2.467745 2.871747 4.214000 2.129929 12 H 4.658361 3.498113 2.186753 2.636989 5.013192 13 H 5.306786 3.962380 3.469499 4.571667 4.305864 14 H 4.574528 3.469320 3.959656 5.300812 2.491903 15 S 2.871261 3.170644 3.629471 3.738139 4.136677 16 O 3.319618 3.477188 3.364626 3.012649 5.010502 17 H 2.702182 2.773036 2.144511 1.081923 4.923064 18 H 1.079862 2.137254 3.486310 4.021306 2.439440 19 O 3.506647 3.533925 4.182596 4.653780 3.787362 6 7 8 9 10 6 H 0.000000 7 C 3.453344 0.000000 8 C 4.219227 2.832829 0.000000 9 H 3.725363 4.661581 2.701642 0.000000 10 C 4.919234 2.439458 1.346871 4.042684 0.000000 11 C 4.600185 1.347061 2.436744 4.874001 1.457934 12 H 4.921801 3.923174 1.090445 2.437260 2.130451 13 H 6.002116 3.394588 2.134172 4.763712 1.088594 14 H 5.560563 2.133598 3.392914 5.932857 2.184047 15 S 2.970908 3.926347 4.667410 4.528031 5.150959 16 O 3.073159 4.534719 4.416314 3.573356 5.219044 17 H 2.091674 4.218921 3.453582 1.800614 4.600967 18 H 1.801856 2.701603 4.662829 5.101999 4.877820 19 O 3.963242 3.747787 4.909077 5.437647 5.038101 11 12 13 14 15 11 C 0.000000 12 H 3.441169 0.000000 13 H 2.184119 2.494459 0.000000 14 H 1.089445 4.305854 2.458481 0.000000 15 S 4.816554 5.333000 6.098366 5.613473 0.000000 16 O 5.265757 4.825245 6.129911 6.192452 1.409949 17 H 4.916687 3.718851 5.560896 5.999948 3.460128 18 H 4.043387 5.612031 5.936050 4.764126 3.219236 19 O 4.488539 5.675853 5.877797 5.064052 1.408087 16 17 18 19 16 O 0.000000 17 H 2.682855 0.000000 18 H 3.994307 3.725199 0.000000 19 O 2.627743 4.608115 3.615757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982994 0.6984345 0.6054495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8974894158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125473801587E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-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 0.000125725 0.000165551 0.000048007 2 6 0.000094482 0.000087148 -0.000006596 3 6 0.000215189 0.000078648 0.000042382 4 6 0.000238255 0.000115769 -0.000009005 5 1 -0.000013373 0.000017591 -0.000022282 6 1 0.000020766 0.000014623 0.000007593 7 6 -0.000050821 0.000034288 -0.000099789 8 6 0.000299632 0.000017741 0.000163933 9 1 0.000026678 0.000003976 0.000006374 10 6 0.000186618 -0.000036784 0.000124952 11 6 0.000002564 -0.000009382 -0.000051242 12 1 0.000032912 -0.000013466 0.000029704 13 1 0.000016790 -0.000009326 0.000020587 14 1 -0.000011928 0.000003611 -0.000009007 15 16 -0.000494879 -0.000282871 -0.000138988 16 8 -0.000609221 -0.000207757 0.000068144 17 1 0.000021048 0.000013800 -0.000011549 18 1 0.000004551 0.000017691 0.000002579 19 8 -0.000104988 -0.000010850 -0.000165797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609221 RMS 0.000143904 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 = 0.017865352 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.17345 # 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 -0.400084 -0.458562 1.808199 2 6 0 0.636916 -0.246331 0.976960 3 6 0 0.999212 1.104391 0.471754 4 6 0 0.267086 2.199375 0.738397 5 1 0 1.160894 -2.367684 0.862168 6 1 0 -1.014667 0.332210 2.213733 7 6 0 1.461973 -1.377376 0.519942 8 6 0 2.200855 1.207589 -0.372891 9 1 0 0.513823 3.184016 0.367335 10 6 0 2.919448 0.126298 -0.731315 11 6 0 2.532993 -1.204628 -0.278550 12 1 0 2.474942 2.209690 -0.704118 13 1 0 3.801559 0.203110 -1.364588 14 1 0 3.142379 -2.043192 -0.613707 15 16 0 -2.215360 -0.367860 -0.428734 16 8 0 -2.242220 1.038423 -0.523558 17 1 0 -0.644457 2.188536 1.321111 18 1 0 -0.663846 -1.434959 2.186490 19 8 0 -1.848479 -1.459640 -1.238518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345871 0.000000 3 C 2.487355 1.486923 0.000000 4 C 2.941806 2.484987 1.343911 0.000000 5 H 2.641282 2.188120 3.497695 4.655345 0.000000 6 H 1.080505 2.142905 2.772447 2.702926 3.721454 7 C 2.443579 1.472701 2.525003 3.777383 1.090172 8 C 3.781282 2.526239 1.472420 2.440914 3.922940 9 H 4.022398 3.486269 2.138070 1.080779 5.611143 10 C 4.220246 2.875240 2.468065 3.673245 3.442621 11 C 3.676150 2.467742 2.871761 4.213757 2.129928 12 H 4.658012 3.498057 2.186811 2.637344 5.013215 13 H 5.306429 3.962299 3.469526 4.571665 4.305872 14 H 4.574463 3.469333 3.959629 5.300459 2.491943 15 S 2.882243 3.182173 3.648544 3.757051 4.130958 16 O 3.327389 3.491642 3.391441 3.039236 5.010288 17 H 2.702610 2.772892 2.144393 1.081935 4.922302 18 H 1.079827 2.137237 3.486313 4.021441 2.439976 19 O 3.518876 3.543677 4.196263 4.666069 3.780708 6 7 8 9 10 6 H 0.000000 7 C 3.453311 0.000000 8 C 4.218588 2.832868 0.000000 9 H 3.725354 4.661392 2.701902 0.000000 10 C 4.918634 2.439449 1.346861 4.042734 0.000000 11 C 4.599917 1.347040 2.436802 4.873849 1.457980 12 H 4.920991 3.923197 1.090433 2.437890 2.130458 13 H 6.001423 3.394563 2.134173 4.763881 1.088603 14 H 5.560393 2.133597 3.392938 5.932575 2.184082 15 S 2.985699 3.929617 4.689148 4.549504 5.167398 16 O 3.081945 4.543789 4.448846 3.604584 5.245755 17 H 2.092791 4.218370 3.453650 1.800634 4.600727 18 H 1.801861 2.701815 4.662617 5.102074 4.877612 19 O 3.977939 3.749405 4.925497 5.451859 5.050305 11 12 13 14 15 11 C 0.000000 12 H 3.441227 0.000000 13 H 2.184139 2.494494 0.000000 14 H 1.089436 4.305886 2.458498 0.000000 15 S 4.823857 5.358968 6.115975 5.616611 0.000000 16 O 5.281474 4.863752 6.158923 6.204706 1.409733 17 H 4.916163 3.719227 5.560751 5.999263 3.473450 18 H 4.043421 5.611691 5.935762 4.764283 3.222622 19 O 4.492646 5.695747 5.890973 5.063555 1.407953 16 17 18 19 16 O 0.000000 17 H 2.697852 0.000000 18 H 3.994151 3.725449 0.000000 19 O 2.628025 4.616335 3.624174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979700 0.6943681 0.6018004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6066535913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000529 0.000268 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126174021892E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-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=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112383 0.000148813 0.000034960 2 6 0.000083993 0.000077413 -0.000013669 3 6 0.000194979 0.000071104 0.000030594 4 6 0.000206061 0.000099928 -0.000029597 5 1 -0.000011803 0.000018606 -0.000022336 6 1 0.000019295 0.000012545 0.000006163 7 6 -0.000046532 0.000031668 -0.000098757 8 6 0.000278489 0.000016304 0.000157624 9 1 0.000022957 0.000002890 0.000004093 10 6 0.000180001 -0.000035412 0.000126689 11 6 0.000007526 -0.000003943 -0.000043867 12 1 0.000029656 -0.000014627 0.000029234 13 1 0.000015388 -0.000009180 0.000021688 14 1 -0.000010257 0.000004406 -0.000007888 15 16 -0.000456187 -0.000254955 -0.000112454 16 8 -0.000548254 -0.000193899 0.000081377 17 1 0.000019382 0.000011881 -0.000014593 18 1 0.000003882 0.000016231 0.000001361 19 8 -0.000100958 0.000000226 -0.000150624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548254 RMS 0.000131345 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 = 0.020612811 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.43911 # 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 -0.395019 -0.451777 1.809860 2 6 0 0.640545 -0.242525 0.976257 3 6 0 1.007841 1.107698 0.473172 4 6 0 0.276467 2.203917 0.736495 5 1 0 1.152381 -2.366353 0.852019 6 1 0 -1.006021 0.340904 2.217070 7 6 0 1.459832 -1.376158 0.515172 8 6 0 2.213970 1.208639 -0.365433 9 1 0 0.527350 3.188380 0.367822 10 6 0 2.928558 0.125275 -0.725566 11 6 0 2.533407 -1.205691 -0.280346 12 1 0 2.494551 2.210785 -0.690999 13 1 0 3.813777 0.200347 -1.354713 14 1 0 3.138593 -2.046080 -0.618497 15 16 0 -2.223393 -0.372835 -0.430398 16 8 0 -2.261241 1.033317 -0.520396 17 1 0 -0.638341 2.194381 1.314123 18 1 0 -0.661902 -1.427548 2.187480 19 8 0 -1.851951 -1.460016 -1.244062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345761 0.000000 3 C 2.487310 1.486978 0.000000 4 C 2.942060 2.484978 1.343853 0.000000 5 H 2.641497 2.188163 3.497635 4.654884 0.000000 6 H 1.080504 2.142706 2.772146 2.703276 3.721735 7 C 2.443598 1.472737 2.524996 3.777072 1.090174 8 C 3.780966 2.526198 1.472479 2.441053 3.922975 9 H 4.022559 3.486275 2.138038 1.080753 5.610719 10 C 4.219898 2.875149 2.468053 3.673140 3.442643 11 C 3.676006 2.467725 2.871744 4.213451 2.129934 12 H 4.657590 3.497972 2.186870 2.637742 5.013234 13 H 5.306010 3.962191 3.469543 4.571652 4.305884 14 H 4.574399 3.469336 3.959566 5.300023 2.491993 15 S 2.892739 3.193400 3.667327 3.774995 4.124871 16 O 3.334424 3.505439 3.417544 3.064317 5.009401 17 H 2.703168 2.772763 2.144293 1.081952 4.921435 18 H 1.079793 2.137220 3.486312 4.021621 2.440580 19 O 3.530670 3.553117 4.209567 4.677304 3.773727 6 7 8 9 10 6 H 0.000000 7 C 3.453288 0.000000 8 C 4.217894 2.832907 0.000000 9 H 3.725461 4.661141 2.702170 0.000000 10 C 4.917979 2.439444 1.346852 4.042760 0.000000 11 C 4.599630 1.347022 2.436857 4.873627 1.458025 12 H 4.920094 3.923219 1.090420 2.438580 2.130471 13 H 6.000654 3.394538 2.134176 4.764039 1.088611 14 H 5.560212 2.133597 3.392958 5.932199 2.184116 15 S 3.000084 3.932799 4.711207 4.570119 5.184384 16 O 3.090102 4.552401 4.481324 3.634483 5.272632 17 H 2.094249 4.217749 3.453733 1.800654 4.600468 18 H 1.801865 2.702038 4.662348 5.102183 4.877346 19 O 3.992285 3.750979 4.942208 5.465055 5.063127 11 12 13 14 15 11 C 0.000000 12 H 3.441286 0.000000 13 H 2.184160 2.494540 0.000000 14 H 1.089427 4.305920 2.458521 0.000000 15 S 4.831491 5.385351 6.134355 5.620144 0.000000 16 O 5.297115 4.902356 6.188357 6.216954 1.409537 17 H 4.915568 3.719650 5.560594 5.998480 3.485160 18 H 4.043437 5.611266 5.935391 4.764435 3.225518 19 O 4.497198 5.716007 5.905042 5.063628 1.407828 16 17 18 19 16 O 0.000000 17 H 2.710596 0.000000 18 H 3.993287 3.725813 0.000000 19 O 2.628292 4.622962 3.632183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981651 0.6903413 0.5981620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3266023949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126814814954E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101061 0.000133237 0.000024111 2 6 0.000074704 0.000068294 -0.000019689 3 6 0.000176202 0.000064772 0.000019709 4 6 0.000176191 0.000084459 -0.000048894 5 1 -0.000010172 0.000019652 -0.000022426 6 1 0.000017983 0.000010627 0.000004907 7 6 -0.000041687 0.000029040 -0.000097848 8 6 0.000258317 0.000015289 0.000152397 9 1 0.000019481 0.000001917 0.000001997 10 6 0.000173738 -0.000034433 0.000128265 11 6 0.000012067 0.000001126 -0.000037103 12 1 0.000026450 -0.000015812 0.000028939 13 1 0.000013795 -0.000009122 0.000022869 14 1 -0.000008675 0.000005098 -0.000006916 15 16 -0.000421157 -0.000229176 -0.000089387 16 8 -0.000492215 -0.000180137 0.000093014 17 1 0.000018286 0.000009972 -0.000017713 18 1 0.000003385 0.000014837 0.000000404 19 8 -0.000097753 0.000010360 -0.000136637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492215 RMS 0.000120103 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 = 0.023902443 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.70476 # 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 -0.390063 -0.445193 1.811133 2 6 0 0.644058 -0.238843 0.975186 3 6 0 1.016276 1.110866 0.474202 4 6 0 0.285133 2.208150 0.733420 5 1 0 1.143701 -2.365029 0.841214 6 1 0 -0.997411 0.349353 2.220171 7 6 0 1.457679 -1.374956 0.510079 8 6 0 2.227333 1.209675 -0.357626 9 1 0 0.540061 3.192404 0.367044 10 6 0 2.938158 0.124334 -0.719225 11 6 0 2.534125 -1.206662 -0.281987 12 1 0 2.514513 2.211858 -0.677219 13 1 0 3.826807 0.197736 -1.343728 14 1 0 3.135241 -2.048779 -0.623056 15 16 0 -2.231485 -0.377722 -0.431771 16 8 0 -2.279845 1.028257 -0.516507 17 1 0 -0.633316 2.199789 1.305304 18 1 0 -0.660038 -1.420356 2.188032 19 8 0 -1.855602 -1.460084 -1.249605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345658 0.000000 3 C 2.487266 1.487025 0.000000 4 C 2.942377 2.484965 1.343799 0.000000 5 H 2.641770 2.188209 3.497539 4.654324 0.000000 6 H 1.080503 2.142518 2.771866 2.703789 3.722063 7 C 2.443635 1.472772 2.524962 3.776691 1.090174 8 C 3.780591 2.526134 1.472536 2.441204 3.923007 9 H 4.022764 3.486274 2.138005 1.080729 5.610194 10 C 4.219494 2.875034 2.468024 3.673010 3.442670 11 C 3.675848 2.467693 2.871693 4.213069 2.129947 12 H 4.657079 3.497854 2.186932 2.638191 5.013249 13 H 5.305516 3.962052 3.469548 4.571626 4.305902 14 H 4.574334 3.469328 3.959462 5.299489 2.492054 15 S 2.902759 3.204304 3.685733 3.791803 4.118467 16 O 3.340695 3.518508 3.442781 3.087649 5.007841 17 H 2.703879 2.772650 2.144210 1.081975 4.920440 18 H 1.079761 2.137203 3.486305 4.021853 2.441270 19 O 3.542023 3.562222 4.222437 4.687332 3.766467 6 7 8 9 10 6 H 0.000000 7 C 3.453277 0.000000 8 C 4.217127 2.832948 0.000000 9 H 3.725699 4.660821 2.702452 0.000000 10 C 4.917254 2.439442 1.346844 4.042759 0.000000 11 C 4.599317 1.347006 2.436909 4.873326 1.458071 12 H 4.919086 3.923240 1.090405 2.439348 2.130492 13 H 5.999787 3.394514 2.134182 4.764187 1.088618 14 H 5.560017 2.133599 3.392974 5.931716 2.184150 15 S 3.014029 3.935923 4.733539 4.589702 5.201914 16 O 3.097572 4.560526 4.513626 3.662794 5.299597 17 H 2.096105 4.217042 3.453835 1.800675 4.600180 18 H 1.801867 2.702279 4.662011 5.102332 4.877010 19 O 4.006233 3.752541 4.959194 5.477079 5.076596 11 12 13 14 15 11 C 0.000000 12 H 3.441347 0.000000 13 H 2.184183 2.494602 0.000000 14 H 1.089417 4.305957 2.458549 0.000000 15 S 4.839485 5.412085 6.153513 5.624124 0.000000 16 O 5.312643 4.940912 6.218140 6.229179 1.409360 17 H 4.914883 3.720130 5.560421 5.997576 3.495016 18 H 4.043430 5.610741 5.934924 4.764585 3.227987 19 O 4.502245 5.736610 5.920051 5.064351 1.407711 16 17 18 19 16 O 0.000000 17 H 2.720761 0.000000 18 H 3.991743 3.726308 0.000000 19 O 2.628547 4.627765 3.639822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989100 0.6863616 0.5945462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0583225226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000519 0.000249 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127402990377E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091476 0.000118801 0.000015086 2 6 0.000066511 0.000059791 -0.000024842 3 6 0.000158715 0.000059834 0.000009642 4 6 0.000148733 0.000069140 -0.000067070 5 1 -0.000008490 0.000020715 -0.000022558 6 1 0.000016809 0.000008874 0.000003801 7 6 -0.000036379 0.000026419 -0.000097167 8 6 0.000239050 0.000014705 0.000148244 9 1 0.000016255 0.000001043 0.000000049 10 6 0.000167909 -0.000033801 0.000129771 11 6 0.000016234 0.000005842 -0.000030807 12 1 0.000023302 -0.000016990 0.000028812 13 1 0.000012002 -0.000009143 0.000024159 14 1 -0.000007169 0.000005677 -0.000006067 15 16 -0.000389589 -0.000205570 -0.000069231 16 8 -0.000440950 -0.000166520 0.000103315 17 1 0.000017834 0.000008051 -0.000020940 18 1 0.000003034 0.000013494 -0.000000334 19 8 -0.000095287 0.000019637 -0.000123861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440950 RMS 0.000110147 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 = 0.027829253 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.97039 # 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 -0.385204 -0.438863 1.812030 2 6 0 0.647447 -0.235321 0.973737 3 6 0 1.024458 1.113863 0.474808 4 6 0 0.292971 2.212015 0.729065 5 1 0 1.134915 -2.363729 0.829748 6 1 0 -0.988848 0.357490 2.223030 7 6 0 1.455545 -1.373784 0.504663 8 6 0 2.240902 1.210695 -0.349456 9 1 0 0.551810 3.196035 0.364882 10 6 0 2.948244 0.123491 -0.712261 11 6 0 2.535182 -1.207530 -0.283456 12 1 0 2.534754 2.212915 -0.662753 13 1 0 3.840653 0.195310 -1.331574 14 1 0 3.132390 -2.051261 -0.627362 15 16 0 -2.239622 -0.382485 -0.432841 16 8 0 -2.297927 1.023290 -0.511859 17 1 0 -0.629517 2.204663 1.294483 18 1 0 -0.658204 -1.413439 2.188178 19 8 0 -1.859452 -1.459818 -1.255132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345560 0.000000 3 C 2.487220 1.487065 0.000000 4 C 2.942769 2.484948 1.343748 0.000000 5 H 2.642110 2.188259 3.497402 4.653648 0.000000 6 H 1.080502 2.142339 2.771602 2.704488 3.722450 7 C 2.443694 1.472804 2.524899 3.776227 1.090171 8 C 3.780144 2.526044 1.472590 2.441369 3.923039 9 H 4.023024 3.486266 2.137972 1.080705 5.609553 10 C 4.219023 2.874891 2.467979 3.672850 3.442704 11 C 3.675672 2.467645 2.871605 4.212600 2.129968 12 H 4.656461 3.497697 2.186997 2.638702 5.013260 13 H 5.304930 3.961877 3.469540 4.571584 4.305927 14 H 4.574267 3.469308 3.959313 5.298841 2.492129 15 S 2.912300 3.214854 3.703661 3.807293 4.111808 16 O 3.346171 3.530768 3.466982 3.108973 5.005618 17 H 2.704769 2.772550 2.144142 1.082006 4.919289 18 H 1.079729 2.137184 3.486293 4.022146 2.442061 19 O 3.552919 3.570965 4.234792 4.695989 3.758991 6 7 8 9 10 6 H 0.000000 7 C 3.453281 0.000000 8 C 4.216269 2.832991 0.000000 9 H 3.726081 4.660421 2.702755 0.000000 10 C 4.916439 2.439444 1.346838 4.042729 0.000000 11 C 4.598972 1.346993 2.436959 4.872935 1.458119 12 H 4.917938 3.923259 1.090389 2.440210 2.130521 13 H 5.998799 3.394490 2.134190 4.764326 1.088624 14 H 5.559803 2.133603 3.392984 5.931109 2.184184 15 S 3.027482 3.939016 4.756077 4.608065 5.219965 16 O 3.104287 4.568133 4.545598 3.689241 5.326548 17 H 2.098420 4.216229 3.453956 1.800698 4.599856 18 H 1.801868 2.702541 4.661596 5.102528 4.876593 19 O 4.019722 3.754129 4.976423 5.487768 5.090728 11 12 13 14 15 11 C 0.000000 12 H 3.441411 0.000000 13 H 2.184208 2.494679 0.000000 14 H 1.089408 4.305998 2.458583 0.000000 15 S 4.847863 5.439083 6.173436 5.628602 0.000000 16 O 5.328009 4.979235 6.248172 6.241358 1.409201 17 H 4.914090 3.720679 5.560225 5.996526 3.502773 18 H 4.043401 5.610101 5.934344 4.764733 3.230091 19 O 4.507839 5.757510 5.936033 5.065805 1.407600 16 17 18 19 16 O 0.000000 17 H 2.728022 0.000000 18 H 3.989554 3.726953 0.000000 19 O 2.628791 4.630518 3.647126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002292 0.6824392 0.5909681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8029900944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 0.000045 0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127945247551E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 0.000083383 0.000105479 0.000007540 2 6 0.000059280 0.000051947 -0.000029285 3 6 0.000142394 0.000056468 0.000000329 4 6 0.000123782 0.000053757 -0.000084269 5 1 -0.000006776 0.000021757 -0.000022729 6 1 0.000015753 0.000007295 0.000002827 7 6 -0.000030635 0.000023812 -0.000096781 8 6 0.000220628 0.000014548 0.000145122 9 1 0.000013284 0.000000257 -0.000001774 10 6 0.000162599 -0.000033441 0.000131310 11 6 0.000020030 0.000010197 -0.000024875 12 1 0.000020205 -0.000018126 0.000028823 13 1 0.000010008 -0.000009226 0.000025578 14 1 -0.000005730 0.000006127 -0.000005318 15 16 -0.000361311 -0.000184113 -0.000051565 16 8 -0.000394270 -0.000153166 0.000112539 17 1 0.000018083 0.000006084 -0.000024293 18 1 0.000002791 0.000012192 -0.000000896 19 8 -0.000093497 0.000028152 -0.000112283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394270 RMS 0.000101453 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 = 0.032485210 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.23602 # 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 -0.380434 -0.432848 1.812556 2 6 0 0.650703 -0.231997 0.971905 3 6 0 1.032325 1.116658 0.474955 4 6 0 0.299873 2.215450 0.723336 5 1 0 1.126099 -2.362470 0.817632 6 1 0 -0.980354 0.365240 2.225638 7 6 0 1.453468 -1.372660 0.498935 8 6 0 2.254613 1.211698 -0.340923 9 1 0 0.562453 3.199220 0.361228 10 6 0 2.958797 0.122759 -0.704651 11 6 0 2.536613 -1.208287 -0.284734 12 1 0 2.555172 2.213958 -0.647595 13 1 0 3.855297 0.193101 -1.318209 14 1 0 3.130108 -2.053498 -0.631388 15 16 0 -2.247780 -0.387085 -0.433597 16 8 0 -2.315367 1.018466 -0.506429 17 1 0 -0.627064 2.208906 1.281516 18 1 0 -0.656355 -1.406858 2.187950 19 8 0 -1.863513 -1.459195 -1.260619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345466 0.000000 3 C 2.487173 1.487099 0.000000 4 C 2.943246 2.484928 1.343698 0.000000 5 H 2.642528 2.188313 3.497220 4.652837 0.000000 6 H 1.080502 2.142168 2.771352 2.705396 3.722905 7 C 2.443777 1.472835 2.524805 3.775668 1.090166 8 C 3.779613 2.525926 1.472643 2.441552 3.923069 9 H 4.023345 3.486253 2.137938 1.080682 5.608778 10 C 4.218471 2.874716 2.467914 3.672653 3.442745 11 C 3.675472 2.467578 2.871477 4.212029 2.129999 12 H 4.655718 3.497497 2.187065 2.639286 5.013266 13 H 5.304236 3.961660 3.469519 4.571525 4.305958 14 H 4.574197 3.469274 3.959113 5.298059 2.492222 15 S 2.921349 3.225011 3.720994 3.821285 4.104970 16 O 3.350816 3.542132 3.489957 3.128030 5.002754 17 H 2.705863 2.772464 2.144090 1.082045 4.917952 18 H 1.079698 2.137163 3.486277 4.022509 2.442972 19 O 3.563329 3.579310 4.246541 4.703119 3.751375 6 7 8 9 10 6 H 0.000000 7 C 3.453301 0.000000 8 C 4.215298 2.833037 0.000000 9 H 3.726623 4.659930 2.703084 0.000000 10 C 4.915517 2.439450 1.346834 4.042669 0.000000 11 C 4.598588 1.346981 2.437008 4.872442 1.458169 12 H 4.916622 3.923278 1.090371 2.441187 2.130559 13 H 5.997666 3.394466 2.134202 4.764460 1.088629 14 H 5.559567 2.133610 3.392988 5.930361 2.184219 15 S 3.040377 3.942108 4.778728 4.625012 5.238498 16 O 3.110169 4.575189 4.577057 3.713538 5.353353 17 H 2.101258 4.215289 3.454099 1.800723 4.599486 18 H 1.801867 2.702831 4.661091 5.102780 4.876085 19 O 4.032681 3.755780 4.993844 5.496956 5.105522 11 12 13 14 15 11 C 0.000000 12 H 3.441479 0.000000 13 H 2.184236 2.494777 0.000000 14 H 1.089397 4.306042 2.458624 0.000000 15 S 4.856639 5.466221 6.194086 5.633625 0.000000 16 O 5.343153 5.017099 6.278321 6.253461 1.409058 17 H 4.913167 3.721307 5.560001 5.995301 3.508205 18 H 4.043346 5.609326 5.933635 4.764883 3.231885 19 O 4.514024 5.778636 5.952998 5.068075 1.407496 16 17 18 19 16 O 0.000000 17 H 2.732080 0.000000 18 H 3.986752 3.727765 0.000000 19 O 2.629025 4.631007 3.654121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021435 0.6785879 0.5874452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5619315546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000502 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128448159895E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076527 0.000093226 0.000001162 2 6 0.000052913 0.000044802 -0.000033164 3 6 0.000127084 0.000054791 -0.000008295 4 6 0.000101436 0.000038132 -0.000100598 5 1 -0.000005050 0.000022720 -0.000022922 6 1 0.000014789 0.000005902 0.000001965 7 6 -0.000024506 0.000021243 -0.000096727 8 6 0.000203006 0.000014788 0.000142980 9 1 0.000010583 -0.000000462 -0.000003492 10 6 0.000157844 -0.000033219 0.000132920 11 6 0.000023482 0.000014143 -0.000019175 12 1 0.000017185 -0.000019164 0.000028941 13 1 0.000007817 -0.000009345 0.000027121 14 1 -0.000004358 0.000006438 -0.000004655 15 16 -0.000336182 -0.000164752 -0.000036011 16 8 -0.000351948 -0.000140186 0.000120926 17 1 0.000019054 0.000004051 -0.000027762 18 1 0.000002637 0.000010925 -0.000001312 19 8 -0.000092314 0.000035967 -0.000101901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351948 RMS 0.000093997 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 = 0.037915730 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.50162 # 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 -0.375757 -0.427207 1.812716 2 6 0 0.653815 -0.228911 0.969690 3 6 0 1.039810 1.119220 0.474613 4 6 0 0.305742 2.218396 0.716164 5 1 0 1.117341 -2.361271 0.804901 6 1 0 -0.971966 0.372530 2.227974 7 6 0 1.451490 -1.371598 0.492915 8 6 0 2.268387 1.212683 -0.332042 9 1 0 0.571857 3.201905 0.356000 10 6 0 2.969782 0.122157 -0.696391 11 6 0 2.538445 -1.208923 -0.285800 12 1 0 2.575638 2.214993 -0.631769 13 1 0 3.870691 0.191144 -1.303618 14 1 0 3.128464 -2.055464 -0.635099 15 16 0 -2.255928 -0.391482 -0.434032 16 8 0 -2.332037 1.013836 -0.500206 17 1 0 -0.626045 2.212424 1.266310 18 1 0 -0.654453 -1.400676 2.187378 19 8 0 -1.867794 -1.458195 -1.266043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345375 0.000000 3 C 2.487124 1.487128 0.000000 4 C 2.943822 2.484903 1.343648 0.000000 5 H 2.643035 2.188372 3.496987 4.651873 0.000000 6 H 1.080501 2.142003 2.771112 2.706535 3.723440 7 C 2.443887 1.472866 2.524676 3.775002 1.090158 8 C 3.778985 2.525775 1.472695 2.441756 3.923098 9 H 4.023736 3.486235 2.137902 1.080660 5.607851 10 C 4.217826 2.874504 2.467829 3.672416 3.442794 11 C 3.675245 2.467490 2.871304 4.211343 2.130041 12 H 4.654832 3.497247 2.187137 2.639955 5.013267 13 H 5.303415 3.961396 3.469483 4.571447 4.305997 14 H 4.574121 3.469226 3.958858 5.297127 2.492335 15 S 2.929880 3.234729 3.737612 3.833611 4.098044 16 O 3.354586 3.552510 3.511514 3.144583 4.999286 17 H 2.707186 2.772390 2.144051 1.082093 4.916400 18 H 1.079669 2.137139 3.486254 4.022951 2.444020 19 O 3.573215 3.587221 4.257595 4.708580 3.743713 6 7 8 9 10 6 H 0.000000 7 C 3.453339 0.000000 8 C 4.214194 2.833087 0.000000 9 H 3.727337 4.659338 2.703446 0.000000 10 C 4.914466 2.439460 1.346830 4.042576 0.000000 11 C 4.598156 1.346972 2.437056 4.871835 1.458221 12 H 4.915109 3.923297 1.090351 2.442298 2.130608 13 H 5.996363 3.394440 2.134216 4.764590 1.088632 14 H 5.559304 2.133619 3.392987 5.929456 2.184255 15 S 3.052629 3.945225 4.801372 4.640361 5.257443 16 O 3.115129 4.581665 4.607789 3.735417 5.379858 17 H 2.104678 4.214203 3.454266 1.800752 4.599064 18 H 1.801866 2.703155 4.660485 5.103091 4.875471 19 O 4.045023 3.757536 5.011381 5.504494 5.120953 11 12 13 14 15 11 C 0.000000 12 H 3.441552 0.000000 13 H 2.184266 2.494897 0.000000 14 H 1.089387 4.306092 2.458671 0.000000 15 S 4.865819 5.493345 6.215391 5.639232 0.000000 16 O 5.358005 5.054242 6.308417 6.265450 1.408932 17 H 4.912094 3.722028 5.559743 5.993877 3.511126 18 H 4.043263 5.608399 5.932779 4.765037 3.233417 19 O 4.520836 5.799888 5.970924 5.071234 1.407397 16 17 18 19 16 O 0.000000 17 H 2.732691 0.000000 18 H 3.983373 3.728762 0.000000 19 O 2.629251 4.629060 3.660822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046657 0.6748237 0.5839975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3365298058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128918111630E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070672 0.000082001 -0.000004335 2 6 0.000047311 0.000038380 -0.000036611 3 6 0.000112637 0.000054829 -0.000016258 4 6 0.000081779 0.000022161 -0.000116111 5 1 -0.000003349 0.000023532 -0.000023112 6 1 0.000013885 0.000004705 0.000001200 7 6 -0.000018039 0.000018728 -0.000096972 8 6 0.000186200 0.000015368 0.000141684 9 1 0.000008165 -0.000001135 -0.000005117 10 6 0.000153636 -0.000032985 0.000134617 11 6 0.000026614 0.000017640 -0.000013636 12 1 0.000014274 -0.000020035 0.000029121 13 1 0.000005468 -0.000009466 0.000028759 14 1 -0.000003050 0.000006596 -0.000004048 15 16 -0.000314054 -0.000147374 -0.000022249 16 8 -0.000313721 -0.000127712 0.000128688 17 1 0.000020706 0.000001945 -0.000031299 18 1 0.000002544 0.000009693 -0.000001623 19 8 -0.000091678 0.000043130 -0.000092698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314054 RMS 0.000087747 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 = 0.044279173 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 8.76721 # 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 -0.371184 -0.421998 1.812512 2 6 0 0.656771 -0.226098 0.967096 3 6 0 1.046851 1.121521 0.473762 4 6 0 0.310511 2.220802 0.707521 5 1 0 1.108740 -2.360151 0.791620 6 1 0 -0.963736 0.379289 2.230008 7 6 0 1.449653 -1.370615 0.486636 8 6 0 2.282128 1.213648 -0.322845 9 1 0 0.579917 3.204048 0.349153 10 6 0 2.981143 0.121697 -0.687491 11 6 0 2.540702 -1.209429 -0.286631 12 1 0 2.595994 2.216023 -0.615332 13 1 0 3.886754 0.189469 -1.287823 14 1 0 3.127521 -2.057132 -0.638456 15 16 0 -2.264031 -0.395638 -0.434140 16 8 0 -2.347810 1.009450 -0.493197 17 1 0 -0.626503 2.215134 1.248837 18 1 0 -0.652473 -1.394955 2.186482 19 8 0 -1.872295 -1.456807 -1.271378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345287 0.000000 3 C 2.487072 1.487152 0.000000 4 C 2.944504 2.484874 1.343599 0.000000 5 H 2.643641 2.188436 3.496700 4.650739 0.000000 6 H 1.080500 2.141841 2.770879 2.707922 3.724064 7 C 2.444027 1.472895 2.524511 3.774216 1.090146 8 C 3.778247 2.525590 1.472745 2.441983 3.923126 9 H 4.024204 3.486210 2.137866 1.080638 5.606759 10 C 4.217074 2.874252 2.467720 3.672134 3.442853 11 C 3.674987 2.467380 2.871083 4.210531 2.130094 12 H 4.653786 3.496944 2.187213 2.640718 5.013263 13 H 5.302453 3.961079 3.469431 4.571348 4.306043 14 H 4.574040 3.469162 3.958541 5.296028 2.492471 15 S 2.937858 3.243963 3.753398 3.844141 4.091135 16 O 3.357438 3.561818 3.531472 3.158444 4.995269 17 H 2.708760 2.772325 2.144025 1.082151 4.914606 18 H 1.079640 2.137112 3.486225 4.023477 2.445223 19 O 3.582533 3.594660 4.267868 4.712270 3.736116 6 7 8 9 10 6 H 0.000000 7 C 3.453397 0.000000 8 C 4.212938 2.833142 0.000000 9 H 3.728235 4.658635 2.703848 0.000000 10 C 4.913270 2.439474 1.346828 4.042450 0.000000 11 C 4.597671 1.346964 2.437104 4.871106 1.458278 12 H 4.913372 3.923315 1.090328 2.443561 2.130668 13 H 5.994866 3.394412 2.134233 4.764719 1.088634 14 H 5.559012 2.133631 3.392979 5.928378 2.184291 15 S 3.064142 3.948399 4.823873 4.653958 5.276711 16 O 3.119072 4.587538 4.637568 3.754650 5.405885 17 H 2.108731 4.212952 3.454459 1.800786 4.598581 18 H 1.801866 2.703516 4.659766 5.103468 4.874743 19 O 4.056653 3.759438 5.028943 5.510266 5.136969 11 12 13 14 15 11 C 0.000000 12 H 3.441631 0.000000 13 H 2.184298 2.495041 0.000000 14 H 1.089375 4.306148 2.458725 0.000000 15 S 4.875395 5.520276 6.237250 5.645453 0.000000 16 O 5.372490 5.090376 6.338264 6.277282 1.408822 17 H 4.910853 3.722850 5.559447 5.992230 3.511415 18 H 4.043152 5.607304 5.931760 4.765197 3.234720 19 O 4.528296 5.821140 5.989753 5.075346 1.407304 16 17 18 19 16 O 0.000000 17 H 2.729698 0.000000 18 H 3.979449 3.729959 0.000000 19 O 2.629468 4.624567 3.667232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077977 0.6711642 0.5806457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1280789527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000475 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129361185481E-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=1.82D-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 0.000065567 0.000071734 -0.000009220 2 6 0.000042414 0.000032687 -0.000039746 3 6 0.000098962 0.000056426 -0.000023583 4 6 0.000064822 0.000005905 -0.000130810 5 1 -0.000001706 0.000024111 -0.000023257 6 1 0.000013010 0.000003707 0.000000514 7 6 -0.000011331 0.000016313 -0.000097455 8 6 0.000170242 0.000016190 0.000141059 9 1 0.000006029 -0.000001790 -0.000006668 10 6 0.000149972 -0.000032543 0.000136415 11 6 0.000029474 0.000020622 -0.000008180 12 1 0.000011514 -0.000020667 0.000029291 13 1 0.000003022 -0.000009545 0.000030434 14 1 -0.000001813 0.000006602 -0.000003478 15 16 -0.000294779 -0.000131800 -0.000010022 16 8 -0.000279292 -0.000115936 0.000135996 17 1 0.000022926 -0.000000222 -0.000034807 18 1 0.000002497 0.000008503 -0.000001859 19 8 -0.000091528 0.000049703 -0.000084625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294779 RMS 0.000082658 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 = 0.051085526 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.03280 # 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 -0.366736 -0.417267 1.811939 2 6 0 0.659561 -0.223589 0.964138 3 6 0 1.053395 1.123541 0.472392 4 6 0 0.314147 2.222628 0.697422 5 1 0 1.100405 -2.359125 0.777879 6 1 0 -0.955726 0.385461 2.231698 7 6 0 1.448001 -1.369722 0.480147 8 6 0 2.295729 1.214596 -0.313381 9 1 0 0.586570 3.205616 0.340696 10 6 0 2.992806 0.121394 -0.677986 11 6 0 2.543397 -1.209798 -0.287202 12 1 0 2.616067 2.217053 -0.598373 13 1 0 3.903379 0.188103 -1.270886 14 1 0 3.127333 -2.058482 -0.641413 15 16 0 -2.272053 -0.399521 -0.433924 16 8 0 -2.362573 1.005352 -0.485430 17 1 0 -0.628422 2.216971 1.229149 18 1 0 -0.650406 -1.389744 2.185280 19 8 0 -1.877008 -1.455029 -1.276598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345200 0.000000 3 C 2.487016 1.487171 0.000000 4 C 2.945301 2.484840 1.343547 0.000000 5 H 2.644352 2.188504 3.496355 4.649424 0.000000 6 H 1.080500 2.141682 2.770647 2.709569 3.724784 7 C 2.444199 1.472924 2.524309 3.773303 1.090131 8 C 3.777390 2.525366 1.472794 2.442236 3.923153 9 H 4.024752 3.486181 2.137828 1.080617 5.605489 10 C 4.216207 2.873955 2.467586 3.671804 3.442920 11 C 3.674694 2.467245 2.870811 4.209583 2.130160 12 H 4.652565 3.496583 2.187293 2.641582 5.013254 13 H 5.301336 3.960704 3.469361 4.571227 4.306097 14 H 4.573952 3.469081 3.958162 5.294752 2.492632 15 S 2.945242 3.252674 3.768253 3.852797 4.084360 16 O 3.359332 3.569991 3.549680 3.169500 4.990779 17 H 2.710597 2.772267 2.144010 1.082220 4.912550 18 H 1.079613 2.137082 3.486191 4.024092 2.446593 19 O 3.591229 3.601600 4.277294 4.714136 3.728707 6 7 8 9 10 6 H 0.000000 7 C 3.453477 0.000000 8 C 4.211514 2.833201 0.000000 9 H 3.729322 4.657814 2.704293 0.000000 10 C 4.911914 2.439492 1.346827 4.042290 0.000000 11 C 4.597127 1.346958 2.437152 4.870247 1.458338 12 H 4.911389 3.923333 1.090302 2.444988 2.130741 13 H 5.993158 3.394381 2.134254 4.764850 1.088634 14 H 5.558686 2.133646 3.392964 5.927119 2.184329 15 S 3.074810 3.951661 4.846085 4.665702 5.296193 16 O 3.121901 4.592798 4.666171 3.771085 5.431256 17 H 2.113448 4.211520 3.454679 1.800825 4.598032 18 H 1.801868 2.703921 4.658927 5.103914 4.873892 19 O 4.067469 3.761531 5.046426 5.514206 5.153497 11 12 13 14 15 11 C 0.000000 12 H 3.441717 0.000000 13 H 2.184333 2.495212 0.000000 14 H 1.089362 4.306210 2.458786 0.000000 15 S 4.885350 5.546822 6.259534 5.652307 0.000000 16 O 5.386532 5.125215 6.367651 6.288917 1.408729 17 H 4.909430 3.723781 5.559109 5.990342 3.509041 18 H 4.043010 5.606029 5.930569 4.765366 3.235818 19 O 4.536411 5.842251 6.009392 5.080457 1.407216 16 17 18 19 16 O 0.000000 17 H 2.723064 0.000000 18 H 3.975009 3.731363 0.000000 19 O 2.629676 4.617501 3.673339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115283 0.6676260 0.5774093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9376112354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129783013171E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060982 0.000062342 -0.000013729 2 6 0.000038151 0.000027720 -0.000042677 3 6 0.000086011 0.000059254 -0.000030302 4 6 0.000050495 -0.000010414 -0.000144624 5 1 -0.000000165 0.000024382 -0.000023321 6 1 0.000012131 0.000002912 -0.000000104 7 6 -0.000004457 0.000014023 -0.000098042 8 6 0.000155215 0.000017125 0.000140841 9 1 0.000004185 -0.000002442 -0.000008133 10 6 0.000146778 -0.000031710 0.000138261 11 6 0.000032125 0.000023032 -0.000002748 12 1 0.000008969 -0.000020993 0.000029395 13 1 0.000000571 -0.000009540 0.000032072 14 1 -0.000000655 0.000006463 -0.000002920 15 16 -0.000278178 -0.000117808 0.000000946 16 8 -0.000248362 -0.000104988 0.000142942 17 1 0.000025523 -0.000002405 -0.000038147 18 1 0.000002473 0.000007365 -0.000002055 19 8 -0.000091792 0.000055681 -0.000077655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278178 RMS 0.000078651 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 = 0.058107630 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.29838 # 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 -0.362444 -0.413049 1.810987 2 6 0 0.662175 -0.221404 0.960835 3 6 0 1.059406 1.125265 0.470511 4 6 0 0.316662 2.223854 0.685939 5 1 0 1.092442 -2.358205 0.763794 6 1 0 -0.948011 0.391004 2.232991 7 6 0 1.446577 -1.368930 0.473507 8 6 0 2.309084 1.215526 -0.303713 9 1 0 0.591809 3.206596 0.330689 10 6 0 3.004687 0.121255 -0.667928 11 6 0 2.546536 -1.210025 -0.287494 12 1 0 2.635687 2.218088 -0.581010 13 1 0 3.920433 0.187064 -1.252904 14 1 0 3.127938 -2.059501 -0.643926 15 16 0 -2.279961 -0.403109 -0.433395 16 8 0 -2.376241 1.001573 -0.476950 17 1 0 -0.631724 2.217902 1.207381 18 1 0 -0.648260 -1.385080 2.183777 19 8 0 -1.881922 -1.452869 -1.281683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345114 0.000000 3 C 2.486955 1.487187 0.000000 4 C 2.946215 2.484800 1.343494 0.000000 5 H 2.645172 2.188578 3.495950 4.647920 0.000000 6 H 1.080499 2.141524 2.770415 2.711477 3.725606 7 C 2.444405 1.472953 2.524068 3.772258 1.090111 8 C 3.776410 2.525105 1.472842 2.442515 3.923179 9 H 4.025384 3.486146 2.137787 1.080596 5.604036 10 C 4.215219 2.873612 2.467428 3.671425 3.442997 11 C 3.674365 2.467086 2.870489 4.208496 2.130237 12 H 4.651163 3.496163 2.187377 2.642549 5.013238 13 H 5.300057 3.960269 3.469273 4.571082 4.306158 14 H 4.573857 3.468984 3.957718 5.293293 2.492818 15 S 2.951985 3.260836 3.782108 3.859572 4.077838 16 O 3.360236 3.576991 3.566041 3.177737 4.985911 17 H 2.712703 2.772214 2.144004 1.082301 4.910221 18 H 1.079587 2.137048 3.486150 4.024799 2.448136 19 O 3.599256 3.608022 4.285834 4.714192 3.721619 6 7 8 9 10 6 H 0.000000 7 C 3.453578 0.000000 8 C 4.209913 2.833267 0.000000 9 H 3.730597 4.656873 2.704785 0.000000 10 C 4.910389 2.439515 1.346828 4.042097 0.000000 11 C 4.596520 1.346953 2.437200 4.869255 1.458403 12 H 4.909147 3.923351 1.090273 2.446586 2.130827 13 H 5.991227 3.394345 2.134279 4.764985 1.088632 14 H 5.558326 2.133664 3.392944 5.925673 2.184368 15 S 3.084529 3.955043 4.867867 4.675559 5.315776 16 O 3.123526 4.597454 4.693405 3.784670 5.455806 17 H 2.118836 4.209901 3.454926 1.800872 4.597413 18 H 1.801874 2.704372 4.657965 5.104429 4.872914 19 O 4.077376 3.763860 5.063722 5.516312 5.170446 11 12 13 14 15 11 C 0.000000 12 H 3.441810 0.000000 13 H 2.184369 2.495410 0.000000 14 H 1.089349 4.306279 2.458853 0.000000 15 S 4.895659 5.572796 6.282101 5.659799 0.000000 16 O 5.400073 5.158503 6.396377 6.300320 1.408652 17 H 4.907817 3.724825 5.558727 5.988203 3.504073 18 H 4.042839 5.604567 5.929197 4.765545 3.236712 19 O 4.545176 5.863076 6.029721 5.086593 1.407133 16 17 18 19 16 O 0.000000 17 H 2.712889 0.000000 18 H 3.970075 3.732975 0.000000 19 O 2.629873 4.607927 3.679121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158330 0.6642224 0.5743037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7657054509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000439 0.000133 -0.000154 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130188603219E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-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 0.000056689 0.000053735 -0.000018073 2 6 0.000034484 0.000023430 -0.000045494 3 6 0.000073818 0.000062819 -0.000036450 4 6 0.000038653 -0.000026387 -0.000157384 5 1 0.000001241 0.000024299 -0.000023265 6 1 0.000011223 0.000002312 -0.000000669 7 6 0.000002478 0.000011897 -0.000098569 8 6 0.000141224 0.000018031 0.000140737 9 1 0.000002618 -0.000003102 -0.000009504 10 6 0.000143965 -0.000030347 0.000140086 11 6 0.000034647 0.000024847 0.000002675 12 1 0.000006695 -0.000020973 0.000029373 13 1 -0.000001779 -0.000009415 0.000033589 14 1 0.000000418 0.000006200 -0.000002349 15 16 -0.000264014 -0.000105142 0.000010809 16 8 -0.000220640 -0.000095085 0.000149546 17 1 0.000028260 -0.000004534 -0.000041147 18 1 0.000002452 0.000006289 -0.000002246 19 8 -0.000092432 0.000061129 -0.000071665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264014 RMS 0.000075612 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 = 0.064818135 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 9.56396 # 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 -0.358343 -0.409360 1.809641 2 6 0 0.664611 -0.219549 0.957210 3 6 0 1.064870 1.126693 0.468138 4 6 0 0.318118 2.224482 0.673186 5 1 0 1.084951 -2.357396 0.749493 6 1 0 -0.940669 0.395901 2.233823 7 6 0 1.445420 -1.368241 0.466781 8 6 0 2.322098 1.216440 -0.293913 9 1 0 0.595686 3.206994 0.319249 10 6 0 3.016701 0.121284 -0.657384 11 6 0 2.550115 -1.210110 -0.287485 12 1 0 2.654696 2.219131 -0.563382 13 1 0 3.937778 0.186359 -1.234005 14 1 0 3.129359 -2.060187 -0.645950 15 16 0 -2.287728 -0.406392 -0.432567 16 8 0 -2.388771 0.998127 -0.467819 17 1 0 -0.636271 2.217924 1.183747 18 1 0 -0.646061 -1.380979 2.181966 19 8 0 -1.887023 -1.450347 -1.286616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345028 0.000000 3 C 2.486890 1.487201 0.000000 4 C 2.947244 2.484756 1.343437 0.000000 5 H 2.646102 2.188657 3.495488 4.646230 0.000000 6 H 1.080499 2.141365 2.770178 2.713639 3.726528 7 C 2.444644 1.472982 2.523790 3.771083 1.090087 8 C 3.775305 2.524805 1.472889 2.442819 3.923205 9 H 4.026096 3.486107 2.137744 1.080576 5.602403 10 C 4.214110 2.873223 2.467244 3.670996 3.443083 11 C 3.673999 2.466902 2.870117 4.207270 2.130327 12 H 4.649581 3.495683 2.187465 2.643620 5.013216 13 H 5.298615 3.959774 3.469168 4.570915 4.306226 14 H 4.573754 3.468869 3.957211 5.291652 2.493031 15 S 2.958045 3.268440 3.794935 3.864533 4.071688 16 O 3.360131 3.582818 3.580528 3.183250 4.980776 17 H 2.715070 2.772163 2.144006 1.082393 4.907619 18 H 1.079561 2.137010 3.486103 4.025594 2.449851 19 O 3.606567 3.613925 4.293479 4.712518 3.714984 6 7 8 9 10 6 H 0.000000 7 C 3.453701 0.000000 8 C 4.208133 2.833337 0.000000 9 H 3.732053 4.655812 2.705323 0.000000 10 C 4.908694 2.439541 1.346830 4.041872 0.000000 11 C 4.595850 1.346950 2.437249 4.868134 1.458472 12 H 4.906645 3.923369 1.090240 2.448353 2.130926 13 H 5.989072 3.394305 2.134306 4.765125 1.088627 14 H 5.557930 2.133685 3.392917 5.924044 2.184408 15 S 3.093199 3.958582 4.889101 4.683573 5.335350 16 O 3.123867 4.601543 4.719131 3.795464 5.479409 17 H 2.124873 4.208094 3.455199 1.800926 4.596724 18 H 1.801884 2.704869 4.656881 5.105012 4.871810 19 O 4.086283 3.766472 5.080739 5.516653 5.187723 11 12 13 14 15 11 C 0.000000 12 H 3.441911 0.000000 13 H 2.184408 2.495636 0.000000 14 H 1.089335 4.306354 2.458927 0.000000 15 S 4.906296 5.598039 6.304807 5.667928 0.000000 16 O 5.413080 5.190043 6.424270 6.311480 1.408590 17 H 4.906017 3.725980 5.558301 5.985816 3.496686 18 H 4.042639 5.602921 5.927647 4.765735 3.237387 19 O 4.554577 5.883481 6.050610 5.093765 1.407056 16 17 18 19 16 O 0.000000 17 H 2.699413 0.000000 18 H 3.964663 3.734788 0.000000 19 O 2.630058 4.596007 3.684544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206758 0.6609612 0.5713384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6123529688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130582168738E-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 0.000052484 0.000045824 -0.000022426 2 6 0.000031383 0.000019735 -0.000048263 3 6 0.000062511 0.000066518 -0.000042064 4 6 0.000029082 -0.000041483 -0.000168858 5 1 0.000002486 0.000023847 -0.000023066 6 1 0.000010266 0.000001876 -0.000001201 7 6 0.000009385 0.000009971 -0.000098859 8 6 0.000128363 0.000018771 0.000140435 9 1 0.000001321 -0.000003757 -0.000010758 10 6 0.000141431 -0.000028373 0.000141820 11 6 0.000037112 0.000026073 0.000008108 12 1 0.000004722 -0.000020601 0.000029165 13 1 -0.000003943 -0.000009150 0.000034897 14 1 0.000001399 0.000005844 -0.000001751 15 16 -0.000252037 -0.000093557 0.000019724 16 8 -0.000195877 -0.000086360 0.000155725 17 1 0.000030872 -0.000006525 -0.000043632 18 1 0.000002424 0.000005297 -0.000002451 19 8 -0.000093384 0.000066050 -0.000066547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252037 RMS 0.000073388 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 = 0.070739505 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.82956 # 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 -0.648375 -0.611587 1.552460 2 6 0 0.531064 -0.325669 0.897338 3 6 0 0.802554 1.003955 0.369958 4 6 0 -0.104649 2.022352 0.532915 5 1 0 1.256350 -2.383515 0.959809 6 1 0 -1.201894 0.136703 2.108425 7 6 0 1.468639 -1.391586 0.562229 8 6 0 1.974701 1.182649 -0.477664 9 1 0 -0.039540 2.945357 -0.031155 10 6 0 2.819904 0.158109 -0.745853 11 6 0 2.557568 -1.160428 -0.210903 12 1 0 2.148848 2.180889 -0.880114 13 1 0 3.703249 0.290326 -1.366676 14 1 0 3.261311 -1.956345 -0.455274 15 16 0 -2.019368 -0.269562 -0.262574 16 8 0 -1.709954 1.146734 -0.421438 17 1 0 -0.842534 2.051457 1.328289 18 1 0 -0.876587 -1.618857 1.878151 19 8 0 -1.773694 -1.370180 -1.137802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379134 0.000000 3 C 2.472546 1.455931 0.000000 4 C 2.876237 2.459702 1.373574 0.000000 5 H 2.668135 2.182814 3.468257 4.631006 0.000000 6 H 1.084166 2.164177 2.791452 2.691068 3.703212 7 C 2.463880 1.458604 2.493843 3.759131 1.089523 8 C 3.771103 2.499948 1.457506 2.459688 3.911507 9 H 3.940859 3.447796 2.153847 1.083676 5.572991 10 C 4.231269 2.858829 2.455644 3.696438 3.437126 11 C 3.699831 2.455960 2.846406 4.215537 2.135340 12 H 4.641099 3.472664 2.181825 2.664589 5.001565 13 H 5.317089 3.945626 3.455314 4.594393 4.306887 14 H 4.596196 3.455852 3.935717 5.304359 2.490944 15 S 2.300207 2.802365 3.159935 3.090602 4.085749 16 O 2.848669 2.988194 2.638066 2.062644 4.813467 17 H 2.679506 2.779068 2.173010 1.085330 4.920373 18 H 1.082935 2.148444 3.460246 3.957771 2.444888 19 O 3.013190 3.247262 3.814041 4.133555 3.822039 6 7 8 9 10 6 H 0.000000 7 C 3.443564 0.000000 8 C 4.227601 2.822085 0.000000 9 H 3.717178 4.629880 2.713609 0.000000 10 C 4.931756 2.436914 1.354982 4.056595 0.000000 11 C 4.603844 1.355335 2.429178 4.861559 1.446905 12 H 4.933308 3.912239 1.090310 2.468640 2.135411 13 H 6.013348 3.397497 2.138799 4.779255 1.087751 14 H 5.556401 2.137273 3.392514 5.924709 2.179494 15 S 2.540659 3.755720 4.255322 3.782721 4.882112 16 O 2.771010 4.184988 3.685259 2.485488 4.647821 17 H 2.098580 4.216979 3.457326 1.814372 4.615223 18 H 1.800234 2.698775 4.639843 5.017784 4.868989 19 O 3.624312 3.661050 4.582923 4.780776 4.856998 11 12 13 14 15 11 C 0.000000 12 H 3.432098 0.000000 13 H 2.180157 2.495423 0.000000 14 H 1.090163 4.305203 2.464446 0.000000 15 S 4.663117 4.874433 5.854986 5.546886 0.000000 16 O 4.855828 4.021221 5.561446 5.860352 1.458379 17 H 4.924024 3.720506 5.570329 6.007089 3.050068 18 H 4.045704 5.585639 5.928641 4.762454 2.776554 19 O 4.434294 5.297436 5.727702 5.114754 1.427494 16 17 18 19 16 O 0.000000 17 H 2.152322 0.000000 18 H 3.692033 3.711431 0.000000 19 O 2.617651 4.319290 3.156361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663122 0.8141216 0.6909749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4277637420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= -0.018722 -0.009106 -0.006761 Rot= 0.999990 0.002501 -0.001692 -0.003144 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557847210450E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001594660 0.000015782 -0.001408662 2 6 0.000355061 0.000146695 -0.000566710 3 6 0.000164536 -0.000778876 -0.000282803 4 6 -0.002404157 -0.000860666 -0.001272681 5 1 -0.000001506 0.000008395 0.000006146 6 1 0.000097576 -0.000088347 0.000043651 7 6 -0.000201964 0.000172457 0.000189161 8 6 -0.000408517 0.000043680 0.000199458 9 1 -0.000156484 -0.000119265 -0.000122390 10 6 0.000026504 -0.000191574 0.000126402 11 6 0.000147116 0.000236459 -0.000062391 12 1 -0.000022967 -0.000003552 0.000007517 13 1 -0.000003419 0.000014260 0.000013513 14 1 -0.000001241 0.000005457 0.000007610 15 16 0.001195932 -0.000231479 0.001933610 16 8 0.002403609 0.001275812 0.001132696 17 1 0.000186072 0.000062840 0.000006445 18 1 -0.000040581 -0.000009374 -0.000074060 19 8 0.000259088 0.000301298 0.000123490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404157 RMS 0.000707156 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 = 0.000002806 at pt 45 Maximum DWI gradient std dev = 0.073288506 at pt 41 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.26566 # 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 -0.660075 -0.611369 1.539065 2 6 0 0.531895 -0.325090 0.893786 3 6 0 0.801744 0.999544 0.367801 4 6 0 -0.122644 2.013206 0.521171 5 1 0 1.256149 -2.382367 0.960546 6 1 0 -1.198115 0.134499 2.113662 7 6 0 1.467889 -1.390305 0.563267 8 6 0 1.972221 1.182455 -0.476395 9 1 0 -0.060310 2.932635 -0.049802 10 6 0 2.819863 0.157485 -0.744870 11 6 0 2.558221 -1.159069 -0.210955 12 1 0 2.146610 2.180600 -0.878762 13 1 0 3.703085 0.291985 -1.365256 14 1 0 3.261156 -1.956026 -0.454498 15 16 0 -2.015276 -0.269389 -0.256182 16 8 0 -1.694317 1.153353 -0.413565 17 1 0 -0.837523 2.053441 1.337589 18 1 0 -0.882764 -1.619256 1.867525 19 8 0 -1.771968 -1.368276 -1.137078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385327 0.000000 3 C 2.470590 1.450564 0.000000 4 C 2.865891 2.456602 1.380408 0.000000 5 H 2.672645 2.182061 3.463402 4.627654 0.000000 6 H 1.084421 2.166161 2.792091 2.687416 3.699690 7 C 2.467215 1.456025 2.488641 3.757054 1.089428 8 C 3.769465 2.494921 1.454696 2.464497 3.909670 9 H 3.929908 3.442941 2.157399 1.084088 5.568045 10 C 4.232901 2.855322 2.453549 3.702014 3.435766 11 C 3.704048 2.453970 2.842495 4.217390 2.136414 12 H 4.638799 3.468100 2.181164 2.671581 4.999665 13 H 5.318674 3.942144 3.452811 4.599718 4.306857 14 H 4.599831 3.453503 3.931955 5.306301 2.490817 15 S 2.275177 2.795283 3.152007 3.065383 4.080113 16 O 2.827837 2.975060 2.620022 2.020703 4.805700 17 H 2.678300 2.780231 2.176784 1.085914 4.919555 18 H 1.083196 2.150416 3.456132 3.947813 2.445383 19 O 2.995155 3.243521 3.807260 4.111506 3.820720 6 7 8 9 10 6 H 0.000000 7 C 3.440397 0.000000 8 C 4.225830 2.820344 0.000000 9 H 3.715474 4.625911 2.715934 0.000000 10 C 4.931113 2.436125 1.356886 4.059554 0.000000 11 C 4.602958 1.357098 2.428289 4.860527 1.444588 12 H 4.932374 3.910431 1.090231 2.474515 2.136397 13 H 6.012440 3.397853 2.139836 4.781903 1.087682 14 H 5.554353 2.138152 3.392918 5.924097 2.178527 15 S 2.539101 3.749718 4.249292 3.757319 4.878483 16 O 2.769685 4.174200 3.667193 2.442980 4.634581 17 H 2.101108 4.215909 3.455983 1.817113 4.616033 18 H 1.798801 2.697976 4.636214 5.007223 4.867325 19 O 3.626975 3.659007 4.578394 4.754974 4.854553 11 12 13 14 15 11 C 0.000000 12 H 3.430566 0.000000 13 H 2.179147 2.495227 0.000000 14 H 1.090216 4.305100 2.465428 0.000000 15 S 4.659447 4.869429 5.851909 5.542996 0.000000 16 O 4.844835 4.003045 5.547939 5.850352 1.466962 17 H 4.924357 3.719332 5.570029 6.007210 3.053317 18 H 4.046261 5.581944 5.927370 4.762066 2.759502 19 O 4.433058 5.293061 5.725796 5.113091 1.429241 16 17 18 19 16 O 0.000000 17 H 2.147277 0.000000 18 H 3.680944 3.711008 0.000000 19 O 2.624521 4.324964 3.143456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745653 0.8172302 0.6928691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7610329458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= -0.000219 -0.000118 -0.000108 Rot= 1.000000 0.000021 0.000001 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620060284115E-02 A.U. after 16 cycles NFock= 15 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=1.41D-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=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-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=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003632221 0.000087899 -0.003606417 2 6 0.000605114 0.000239418 -0.001195030 3 6 0.000142772 -0.001571296 -0.000673401 4 6 -0.005639242 -0.002415588 -0.003244938 5 1 -0.000005635 0.000023713 0.000013729 6 1 0.000170499 -0.000134913 0.000109159 7 6 -0.000357446 0.000407195 0.000396349 8 6 -0.000831294 0.000042621 0.000467323 9 1 -0.000435203 -0.000272430 -0.000373380 10 6 0.000044150 -0.000357142 0.000291122 11 6 0.000291597 0.000483783 -0.000111093 12 1 -0.000051561 -0.000007580 0.000027407 13 1 -0.000005765 0.000036216 0.000029510 14 1 -0.000006881 0.000008684 0.000014707 15 16 0.002920963 -0.000323586 0.004734368 16 8 0.005963931 0.002991629 0.002947944 17 1 0.000305670 0.000101116 0.000106056 18 1 -0.000120978 -0.000008308 -0.000213141 19 8 0.000641530 0.000668570 0.000279727 ------------------------------------------------------------------- Cartesian Forces: Max 0.005963931 RMS 0.001711239 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 = 0.000004386 at pt 68 Maximum DWI gradient std dev = 0.039855373 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 0.53125 # 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 -0.671873 -0.610968 1.526121 2 6 0 0.533330 -0.324385 0.890074 3 6 0 0.801524 0.994827 0.365647 4 6 0 -0.141261 2.004147 0.509476 5 1 0 1.255844 -2.381250 0.961072 6 1 0 -1.193149 0.132014 2.120026 7 6 0 1.467046 -1.388931 0.564430 8 6 0 1.969791 1.182370 -0.474869 9 1 0 -0.079040 2.921044 -0.066527 10 6 0 2.819930 0.156556 -0.743901 11 6 0 2.559020 -1.157611 -0.211192 12 1 0 2.144557 2.180255 -0.877468 13 1 0 3.702797 0.293499 -1.364157 14 1 0 3.260821 -1.955863 -0.453980 15 16 0 -2.011535 -0.269620 -0.250048 16 8 0 -1.678821 1.160992 -0.405723 17 1 0 -0.830793 2.056798 1.347516 18 1 0 -0.887771 -1.619375 1.858441 19 8 0 -1.770282 -1.366782 -1.136479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392551 0.000000 3 C 2.469043 1.444739 0.000000 4 C 2.855511 2.453975 1.388618 0.000000 5 H 2.677549 2.181229 3.458154 4.624668 0.000000 6 H 1.084654 2.168366 2.793029 2.684255 3.695570 7 C 2.470840 1.452972 2.482889 3.755350 1.089324 8 C 3.768077 2.489337 1.451374 2.469978 3.907816 9 H 3.919578 3.438444 2.161592 1.084597 5.563470 10 C 4.234947 2.851266 2.451073 3.708531 3.434203 11 C 3.708873 2.451627 2.838049 4.219904 2.137700 12 H 4.636857 3.463161 2.180439 2.679476 4.997736 13 H 5.320667 3.938129 3.449850 4.605822 4.306802 14 H 4.603871 3.450712 3.927658 5.308869 2.490635 15 S 2.250775 2.789124 3.145029 3.040530 4.074500 16 O 2.808167 2.962945 2.602832 1.978027 4.798735 17 H 2.678457 2.782107 2.180896 1.086526 4.919315 18 H 1.083482 2.152733 3.451985 3.937880 2.445570 19 O 2.977784 3.240392 3.801022 4.089748 3.819203 6 7 8 9 10 6 H 0.000000 7 C 3.436538 0.000000 8 C 4.223851 2.818596 0.000000 9 H 3.714962 4.622161 2.717984 0.000000 10 C 4.930262 2.435273 1.359195 4.062667 0.000000 11 C 4.601791 1.359230 2.427391 4.859600 1.441834 12 H 4.931587 3.908604 1.090140 2.480076 2.137599 13 H 6.011314 3.398323 2.141083 4.784363 1.087623 14 H 5.551810 2.139206 3.393479 5.923598 2.177327 15 S 2.539354 3.743895 4.243792 3.734777 4.875302 16 O 2.770213 4.164106 3.649329 2.402527 4.621906 17 H 2.105437 4.215013 3.453835 1.819773 4.616571 18 H 1.796955 2.696800 4.632469 4.997494 4.865507 19 O 3.631019 3.657031 4.574281 4.731865 4.852290 11 12 13 14 15 11 C 0.000000 12 H 3.428856 0.000000 13 H 2.177905 2.494960 0.000000 14 H 1.090265 4.304981 2.466453 0.000000 15 S 4.656179 4.865043 5.849096 5.539200 0.000000 16 O 4.834568 3.984929 5.534704 5.840991 1.477019 17 H 4.924716 3.717325 5.569186 6.007341 3.059180 18 H 4.046847 5.578297 5.926005 4.761443 2.744158 19 O 4.432016 5.289095 5.723894 5.111245 1.430988 16 17 18 19 16 O 0.000000 17 H 2.143704 0.000000 18 H 3.671870 3.711945 0.000000 19 O 2.632871 4.332871 3.132439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822832 0.8201589 0.6946002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0684696057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= -0.000158 -0.000094 -0.000061 Rot= 1.000000 0.000016 -0.000008 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.745823357829E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-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=8.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-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=6.01D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.81D-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 -0.006357985 0.000262782 -0.006488785 2 6 0.001078683 0.000370139 -0.002068696 3 6 0.000246807 -0.002674783 -0.001194886 4 6 -0.010200260 -0.004565974 -0.005956271 5 1 -0.000013825 0.000044985 0.000019468 6 1 0.000292342 -0.000189208 0.000242375 7 6 -0.000575079 0.000757926 0.000705114 8 6 -0.001367627 0.000057900 0.000914756 9 1 -0.000758404 -0.000467567 -0.000660477 10 6 0.000095818 -0.000662855 0.000509858 11 6 0.000527926 0.000840135 -0.000224169 12 1 -0.000086920 -0.000015536 0.000053427 13 1 -0.000014040 0.000062156 0.000040221 14 1 -0.000019353 0.000008011 0.000017399 15 16 0.004940320 -0.000772833 0.008332976 16 8 0.010768784 0.005794417 0.005423748 17 1 0.000486478 0.000188754 0.000277910 18 1 -0.000196378 -0.000001935 -0.000363358 19 8 0.001152714 0.000963486 0.000419390 ------------------------------------------------------------------- Cartesian Forces: Max 0.010768784 RMS 0.003080304 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 = 0.000004737 at pt 68 Maximum DWI gradient std dev = 0.017450295 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.79690 # 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 -0.683662 -0.610437 1.513674 2 6 0 0.535266 -0.323682 0.886256 3 6 0 0.801819 0.989929 0.363450 4 6 0 -0.160404 1.995191 0.497840 5 1 0 1.255499 -2.380191 0.961437 6 1 0 -1.187311 0.129290 2.127039 7 6 0 1.466114 -1.387499 0.565707 8 6 0 1.967398 1.182405 -0.473116 9 1 0 -0.095954 2.910529 -0.081528 10 6 0 2.820092 0.155355 -0.742942 11 6 0 2.559964 -1.156068 -0.211588 12 1 0 2.142672 2.179879 -0.876241 13 1 0 3.702391 0.294888 -1.363358 14 1 0 3.260345 -1.955830 -0.453677 15 16 0 -2.008122 -0.270207 -0.244156 16 8 0 -1.663455 1.169522 -0.397921 17 1 0 -0.822645 2.061270 1.357549 18 1 0 -0.891908 -1.619307 1.850536 19 8 0 -1.768631 -1.365613 -1.135973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400596 0.000000 3 C 2.467964 1.438733 0.000000 4 C 2.845174 2.451937 1.398029 0.000000 5 H 2.682786 2.180279 3.452699 4.622085 0.000000 6 H 1.084931 2.170714 2.794206 2.681494 3.690995 7 C 2.474672 1.449460 2.476764 3.754032 1.089219 8 C 3.766927 2.483384 1.447571 2.476068 3.906000 9 H 3.909894 3.434410 2.166266 1.085203 5.559310 10 C 4.237340 2.846787 2.448273 3.715897 3.432471 11 C 3.714210 2.448985 2.833204 4.223046 2.139181 12 H 4.635270 3.458030 2.179610 2.688190 4.995836 13 H 5.323006 3.933710 3.446486 4.612621 4.306739 14 H 4.608226 3.447518 3.922951 5.312012 2.490389 15 S 2.227087 2.783795 3.138933 3.016065 4.068994 16 O 2.789704 2.951804 2.586410 1.934756 4.792558 17 H 2.679871 2.784607 2.185152 1.087212 4.919570 18 H 1.083818 2.155297 3.447935 3.928038 2.445567 19 O 2.961094 3.237741 3.795268 4.068260 3.817572 6 7 8 9 10 6 H 0.000000 7 C 3.432065 0.000000 8 C 4.221616 2.816886 0.000000 9 H 3.715390 4.618660 2.719775 0.000000 10 C 4.929173 2.434383 1.361884 4.065929 0.000000 11 C 4.600368 1.361711 2.426518 4.858809 1.438691 12 H 4.930861 3.906806 1.090039 2.485330 2.139011 13 H 6.009949 3.398920 2.142527 4.786658 1.087583 14 H 5.548825 2.140423 3.394203 5.923234 2.175914 15 S 2.540846 3.738253 4.238781 3.714824 4.872530 16 O 2.772043 4.154653 3.631654 2.363952 4.609747 17 H 2.111313 4.214195 3.450808 1.822159 4.616721 18 H 1.794801 2.695327 4.628670 4.988570 4.863589 19 O 3.635920 3.655101 4.570523 4.711167 4.850174 11 12 13 14 15 11 C 0.000000 12 H 3.427016 0.000000 13 H 2.176462 2.494634 0.000000 14 H 1.090303 4.304863 2.467521 0.000000 15 S 4.653302 4.861229 5.846530 5.535519 0.000000 16 O 4.824972 3.966889 5.521717 5.832216 1.488375 17 H 4.924987 3.714430 5.567710 6.007366 3.067018 18 H 4.047514 5.574747 5.924597 4.760656 2.730153 19 O 4.431154 5.285476 5.721979 5.109254 1.432693 16 17 18 19 16 O 0.000000 17 H 2.140993 0.000000 18 H 3.664480 3.714093 0.000000 19 O 2.642478 4.342358 3.122857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894827 0.8229187 0.6961759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3532148486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= -0.000107 -0.000074 -0.000029 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954051435775E-02 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-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=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.97D-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=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.26D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.68D-09 Max=9.92D-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 -0.009675401 0.000504366 -0.009867027 2 6 0.001798678 0.000460742 -0.003162812 3 6 0.000519071 -0.004027437 -0.001887219 4 6 -0.016026240 -0.007223318 -0.009326236 5 1 -0.000024226 0.000068167 0.000020728 6 1 0.000464245 -0.000261730 0.000428855 7 6 -0.000864570 0.001199372 0.001128789 8 6 -0.002005929 0.000126330 0.001543426 9 1 -0.001090282 -0.000676219 -0.000949033 10 6 0.000188674 -0.001133862 0.000784699 11 6 0.000876809 0.001311500 -0.000409580 12 1 -0.000126728 -0.000026848 0.000081057 13 1 -0.000029058 0.000091012 0.000043556 14 1 -0.000039178 0.000002981 0.000014774 15 16 0.007086996 -0.001728953 0.012582637 16 8 0.016678852 0.009802245 0.008450760 17 1 0.000748823 0.000339196 0.000496282 18 1 -0.000262848 0.000007562 -0.000513017 19 8 0.001782313 0.001164892 0.000539361 ------------------------------------------------------------------- Cartesian Forces: Max 0.016678852 RMS 0.004778526 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 = 0.000003866 at pt 69 Maximum DWI gradient std dev = 0.009340751 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.06256 # 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 -0.695335 -0.609836 1.501686 2 6 0 0.537521 -0.323125 0.882402 3 6 0 0.802474 0.985029 0.361147 4 6 0 -0.179945 1.986283 0.486245 5 1 0 1.255157 -2.379221 0.961670 6 1 0 -1.180938 0.126341 2.134245 7 6 0 1.465114 -1.386043 0.567083 8 6 0 1.965043 1.182561 -0.471188 9 1 0 -0.111293 2.900968 -0.095007 10 6 0 2.820329 0.153944 -0.741982 11 6 0 2.561038 -1.154465 -0.212098 12 1 0 2.140917 2.179490 -0.875101 13 1 0 3.701886 0.296185 -1.362813 14 1 0 3.259758 -1.955900 -0.453537 15 16 0 -2.004990 -0.271089 -0.238450 16 8 0 -1.648182 1.178823 -0.390168 17 1 0 -0.813343 2.066621 1.367221 18 1 0 -0.895467 -1.619156 1.843428 19 8 0 -1.766993 -1.364686 -1.135534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409131 0.000000 3 C 2.467358 1.432890 0.000000 4 C 2.834887 2.450523 1.408299 0.000000 5 H 2.688263 2.179178 3.447278 4.619867 0.000000 6 H 1.085310 2.173070 2.795559 2.679044 3.686099 7 C 2.478613 1.445562 2.470523 3.753043 1.089121 8 C 3.765970 2.477319 1.443387 2.482664 3.904268 9 H 3.900805 3.430898 2.171145 1.085917 5.555551 10 C 4.239965 2.842082 2.445268 3.723930 3.430615 11 C 3.719898 2.446155 2.828178 4.226697 2.140813 12 H 4.633982 3.452937 2.178641 2.697590 4.994011 13 H 5.325578 3.929089 3.442838 4.619963 4.306681 14 H 4.612759 3.444018 3.918038 5.315595 2.490068 15 S 2.204090 2.779097 3.133561 2.991939 4.063626 16 O 2.772423 2.941527 2.570554 1.890982 4.787120 17 H 2.682430 2.787610 2.189267 1.088010 4.920231 18 H 1.084236 2.157945 3.444117 3.918304 2.445481 19 O 2.945025 3.235383 3.789904 4.046959 3.815879 6 7 8 9 10 6 H 0.000000 7 C 3.427083 0.000000 8 C 4.219132 2.815254 0.000000 9 H 3.716486 4.615397 2.721324 0.000000 10 C 4.927838 2.433478 1.364880 4.069291 0.000000 11 C 4.598714 1.364477 2.425702 4.858148 1.435250 12 H 4.930143 3.905077 1.089930 2.490286 2.140598 13 H 6.008347 3.399638 2.144127 4.788795 1.087569 14 H 5.545460 2.141763 3.395075 5.922981 2.174337 15 S 2.542969 3.732777 4.234197 3.697109 4.870103 16 O 2.774653 4.145779 3.614135 2.327001 4.598016 17 H 2.118523 4.213369 3.446845 1.824040 4.616346 18 H 1.792436 2.693649 4.624887 4.980360 4.861622 19 O 3.641164 3.653201 4.567046 4.692531 4.848159 11 12 13 14 15 11 C 0.000000 12 H 3.425104 0.000000 13 H 2.174872 2.494259 0.000000 14 H 1.090322 4.304762 2.468633 0.000000 15 S 4.650769 4.857901 5.844179 5.531945 0.000000 16 O 4.815961 3.948895 5.508931 5.823949 1.500858 17 H 4.925047 3.710580 5.565503 6.007162 3.076213 18 H 4.048277 5.571333 5.923189 4.759763 2.717083 19 O 4.430438 5.282118 5.720034 5.107140 1.434349 16 17 18 19 16 O 0.000000 17 H 2.138587 0.000000 18 H 3.658445 3.717320 0.000000 19 O 2.653135 4.352826 3.114245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962145 0.8255381 0.6976149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6202076671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125869493245E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-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=7.10D-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=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.93D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.97D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013204831 0.000757181 -0.013396331 2 6 0.002620307 0.000382454 -0.004344430 3 6 0.000877300 -0.005392847 -0.002757378 4 6 -0.022575698 -0.010183434 -0.013064651 5 1 -0.000032260 0.000088193 0.000018079 6 1 0.000655598 -0.000349590 0.000620537 7 6 -0.001195256 0.001666160 0.001633287 8 6 -0.002680810 0.000264671 0.002289825 9 1 -0.001397259 -0.000872048 -0.001208469 10 6 0.000314347 -0.001713218 0.001100703 11 6 0.001315880 0.001844602 -0.000635668 12 1 -0.000166746 -0.000038729 0.000106516 13 1 -0.000049849 0.000121257 0.000039613 14 1 -0.000063781 -0.000006088 0.000007808 15 16 0.009171778 -0.003106836 0.017145482 16 8 0.023182005 0.014680210 0.011750036 17 1 0.001067226 0.000534011 0.000704081 18 1 -0.000328305 0.000014931 -0.000664200 19 8 0.002490351 0.001309124 0.000655160 ------------------------------------------------------------------- Cartesian Forces: Max 0.023182005 RMS 0.006656570 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 = 0.000001582 at pt 71 Maximum DWI gradient std dev = 0.005953612 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.32824 # 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 -0.706794 -0.609212 1.490057 2 6 0 0.539877 -0.322839 0.878584 3 6 0 0.803287 0.980314 0.358685 4 6 0 -0.199752 1.977322 0.474643 5 1 0 1.254861 -2.378354 0.961809 6 1 0 -1.174384 0.123194 2.141202 7 6 0 1.464084 -1.384599 0.568530 8 6 0 1.962740 1.182825 -0.469137 9 1 0 -0.125360 2.892167 -0.107228 10 6 0 2.820619 0.152404 -0.741008 11 6 0 2.562216 -1.152838 -0.212666 12 1 0 2.139260 2.179110 -0.874044 13 1 0 3.701299 0.297431 -1.362464 14 1 0 3.259091 -1.956047 -0.453512 15 16 0 -2.002066 -0.272195 -0.232853 16 8 0 -1.632950 1.188752 -0.382451 17 1 0 -0.803198 2.072578 1.376098 18 1 0 -0.898762 -1.619007 1.836709 19 8 0 -1.765347 -1.363905 -1.135130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417779 0.000000 3 C 2.467173 1.427547 0.000000 4 C 2.824591 2.449686 1.418999 0.000000 5 H 2.693882 2.177905 3.442141 4.617915 0.000000 6 H 1.085840 2.175279 2.796999 2.676773 3.681025 7 C 2.482569 1.441397 2.464448 3.752289 1.089032 8 C 3.765137 2.471420 1.438969 2.489642 3.902653 9 H 3.892177 3.427920 2.175923 1.086761 5.552139 10 C 4.242682 2.837379 2.442210 3.732395 3.428690 11 C 3.725751 2.443272 2.823227 4.230692 2.142536 12 H 4.632898 3.448113 2.177512 2.707518 4.992294 13 H 5.328243 3.924490 3.439064 4.627656 4.306638 14 H 4.617323 3.440345 3.913164 5.319441 2.489662 15 S 2.181680 2.774767 3.128690 2.968032 4.058411 16 O 2.756216 2.931944 2.554991 1.846757 4.782336 17 H 2.685941 2.790948 2.192935 1.088964 4.921182 18 H 1.084760 2.160494 3.440639 3.908634 2.445435 19 O 2.929454 3.233097 3.784801 4.025698 3.814173 6 7 8 9 10 6 H 0.000000 7 C 3.421732 0.000000 8 C 4.216424 2.813731 0.000000 9 H 3.717943 4.612343 2.722681 0.000000 10 C 4.926259 2.432582 1.368078 4.072686 0.000000 11 C 4.596861 1.367434 2.424968 4.857596 1.431633 12 H 4.929375 3.903448 1.089813 2.494987 2.142309 13 H 6.006523 3.400455 2.145820 4.790782 1.087584 14 H 5.541794 2.143169 3.396070 5.922804 2.172666 15 S 2.545099 3.727446 4.229964 3.681167 4.867935 16 O 2.777503 4.137406 3.596740 2.291331 4.586595 17 H 2.126795 4.212458 3.441942 1.825226 4.615328 18 H 1.789957 2.691889 4.621189 4.972699 4.859662 19 O 3.646238 3.651316 4.563771 4.675498 4.846194 11 12 13 14 15 11 C 0.000000 12 H 3.423184 0.000000 13 H 2.173206 2.493840 0.000000 14 H 1.090315 4.304695 2.469798 0.000000 15 S 4.648505 4.854956 5.841992 5.528456 0.000000 16 O 4.807420 3.930909 5.496280 5.816088 1.514263 17 H 4.924783 3.705745 5.562496 6.006620 3.086092 18 H 4.049151 5.568075 5.921825 4.758829 2.704491 19 O 4.429817 5.278927 5.718036 5.104920 1.435956 16 17 18 19 16 O 0.000000 17 H 2.135915 0.000000 18 H 3.653384 3.721436 0.000000 19 O 2.664603 4.363646 3.106103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025762 0.8280571 0.6989451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8761407796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= -0.000041 -0.000048 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166297022851E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-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=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-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 -0.016411262 0.000963458 -0.016682971 2 6 0.003277647 0.000037277 -0.005418984 3 6 0.001124862 -0.006453073 -0.003755707 4 6 -0.028944250 -0.013171773 -0.016734754 5 1 -0.000032880 0.000100391 0.000013990 6 1 0.000821642 -0.000443008 0.000758109 7 6 -0.001495039 0.002066859 0.002143321 8 6 -0.003283652 0.000459101 0.003036704 9 1 -0.001647520 -0.001034111 -0.001413039 10 6 0.000448620 -0.002272342 0.001428635 11 6 0.001779844 0.002341619 -0.000837683 12 1 -0.000201807 -0.000047465 0.000127391 13 1 -0.000073592 0.000151112 0.000031166 14 1 -0.000088403 -0.000017651 -0.000000945 15 16 0.011032497 -0.004637044 0.021591670 16 8 0.029491586 0.019745297 0.014915835 17 1 0.001387969 0.000733118 0.000834575 18 1 -0.000403352 0.000015618 -0.000821704 19 8 0.003217090 0.001462617 0.000784392 ------------------------------------------------------------------- Cartesian Forces: Max 0.029491586 RMS 0.008482243 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 = 0.000003287 at pt 27 Maximum DWI gradient std dev = 0.004627800 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.59393 # 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 -0.717975 -0.608601 1.478660 2 6 0 0.542129 -0.322909 0.874850 3 6 0 0.804054 0.975926 0.356019 4 6 0 -0.219693 1.968198 0.462987 5 1 0 1.254655 -2.377600 0.961899 6 1 0 -1.167952 0.119880 2.147544 7 6 0 1.463066 -1.383204 0.570024 8 6 0 1.960510 1.183182 -0.467013 9 1 0 -0.138429 2.883931 -0.118456 10 6 0 2.820939 0.150819 -0.740009 11 6 0 2.563468 -1.151223 -0.213242 12 1 0 2.137678 2.178760 -0.873047 13 1 0 3.700648 0.298663 -1.362249 14 1 0 3.258377 -1.956250 -0.453555 15 16 0 -1.999275 -0.273454 -0.227282 16 8 0 -1.617716 1.199169 -0.374758 17 1 0 -0.792530 2.078869 1.383830 18 1 0 -0.902073 -1.618921 1.830018 19 8 0 -1.763666 -1.363176 -1.134730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426207 0.000000 3 C 2.467310 1.422942 0.000000 4 C 2.814208 2.449322 1.429722 0.000000 5 H 2.699569 2.176471 3.437480 4.616122 0.000000 6 H 1.086540 2.177197 2.798425 2.674548 3.675893 7 C 2.486477 1.437105 2.458778 3.751671 1.088956 8 C 3.764361 2.465910 1.434479 2.496886 3.901178 9 H 3.883868 3.425440 2.180340 1.087771 5.549014 10 C 4.245365 2.832872 2.439243 3.741058 3.426754 11 C 3.731600 2.440463 2.818574 4.234862 2.144283 12 H 4.631917 3.443729 2.176228 2.717816 4.990709 13 H 5.330865 3.920104 3.435315 4.635506 4.306615 14 H 4.621796 3.436637 3.908551 5.323375 2.489166 15 S 2.159696 2.770536 3.124075 2.944213 4.053349 16 O 2.740935 2.922871 2.539457 1.802136 4.778122 17 H 2.690175 2.794443 2.195896 1.090111 4.922307 18 H 1.085399 2.162801 3.437553 3.898953 2.445548 19 O 2.914216 3.230674 3.779803 4.004323 3.812502 6 7 8 9 10 6 H 0.000000 7 C 3.416150 0.000000 8 C 4.213525 2.812336 0.000000 9 H 3.719496 4.609472 2.723892 0.000000 10 C 4.924446 2.431714 1.371363 4.076038 0.000000 11 C 4.594834 1.370476 2.424335 4.857128 1.427966 12 H 4.928503 3.901941 1.089692 2.499467 2.144082 13 H 6.004488 3.401343 2.147534 4.792614 1.087625 14 H 5.537908 2.144584 3.397157 5.922663 2.170979 15 S 2.546686 3.722237 4.226009 3.666561 4.865939 16 O 2.780137 4.129465 3.579451 2.256635 4.575381 17 H 2.135845 4.211406 3.436148 1.825606 4.613592 18 H 1.787440 2.690173 4.617631 4.965418 4.857761 19 O 3.650705 3.649436 4.560621 4.659626 4.844232 11 12 13 14 15 11 C 0.000000 12 H 3.421319 0.000000 13 H 2.171535 2.493383 0.000000 14 H 1.090284 4.304678 2.471025 0.000000 15 S 4.646428 4.852293 5.839914 5.525026 0.000000 16 O 4.799242 3.912911 5.483708 5.808543 1.528383 17 H 4.924110 3.699945 5.558664 6.005666 3.096020 18 H 4.050139 5.564982 5.920536 4.757925 2.691953 19 O 4.429238 5.275819 5.715960 5.102612 1.437521 16 17 18 19 16 O 0.000000 17 H 2.132472 0.000000 18 H 3.648947 3.726222 0.000000 19 O 2.676652 4.374233 3.097979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086855 0.8305171 0.7001959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1279087400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= -0.000026 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215712274237E-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=8.57D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-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=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.54D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-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 -0.018854356 0.001078252 -0.019419424 2 6 0.003543043 -0.000569668 -0.006239112 3 6 0.001073579 -0.006998900 -0.004790335 4 6 -0.034212597 -0.015887120 -0.019896803 5 1 -0.000022832 0.000102385 0.000011818 6 1 0.000924683 -0.000530007 0.000801681 7 6 -0.001689874 0.002322420 0.002578336 8 6 -0.003717921 0.000675315 0.003664812 9 1 -0.001816366 -0.001149053 -0.001547575 10 6 0.000564206 -0.002677525 0.001738268 11 6 0.002192846 0.002710661 -0.000951228 12 1 -0.000227658 -0.000050076 0.000143490 13 1 -0.000096582 0.000178932 0.000022558 14 1 -0.000107899 -0.000029346 -0.000008321 15 16 0.012577883 -0.006013516 0.025549315 16 8 0.034806766 0.024241919 0.017540947 17 1 0.001652784 0.000894197 0.000844785 18 1 -0.000493886 0.000007069 -0.000985446 19 8 0.003904181 0.001694061 0.000942233 ------------------------------------------------------------------- Cartesian Forces: Max 0.034806766 RMS 0.010027163 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 = 0.000005432 at pt 28 Maximum DWI gradient std dev = 0.003866545 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.85963 # 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 -0.728862 -0.608030 1.467357 2 6 0 0.544119 -0.323367 0.871209 3 6 0 0.804603 0.971934 0.353120 4 6 0 -0.239640 1.958842 0.451244 5 1 0 1.254577 -2.376964 0.961979 6 1 0 -1.161873 0.116414 2.153012 7 6 0 1.462099 -1.381888 0.571544 8 6 0 1.958368 1.183615 -0.464853 9 1 0 -0.150681 2.876117 -0.128912 10 6 0 2.821276 0.149264 -0.738971 11 6 0 2.564770 -1.149649 -0.213779 12 1 0 2.136156 2.178460 -0.872080 13 1 0 3.699945 0.299915 -1.362112 14 1 0 3.257648 -1.956493 -0.453630 15 16 0 -1.996545 -0.274810 -0.221652 16 8 0 -1.602469 1.209946 -0.367093 17 1 0 -0.781631 2.085258 1.390172 18 1 0 -0.905621 -1.618941 1.823068 19 8 0 -1.761924 -1.362415 -1.134306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434192 0.000000 3 C 2.467656 1.419180 0.000000 4 C 2.803686 2.449311 1.440160 0.000000 5 H 2.705284 2.174914 3.433409 4.614406 0.000000 6 H 1.087401 2.178724 2.799743 2.672278 3.670793 7 C 2.490310 1.432813 2.453667 3.751115 1.088890 8 C 3.763593 2.460925 1.430056 2.504287 3.899858 9 H 3.875777 3.423403 2.184225 1.088985 5.546138 10 C 4.247924 2.828693 2.436476 3.749719 3.424851 11 C 3.737323 2.437821 2.814369 4.239067 2.146000 12 H 4.630963 3.439880 2.174822 2.728338 4.989272 13 H 5.333347 3.916049 3.431710 4.643343 4.306612 14 H 4.626100 3.433007 3.904351 5.327257 2.488582 15 S 2.137945 2.766166 3.119481 2.920394 4.048434 16 O 2.726433 2.914152 2.523758 1.757220 4.774418 17 H 2.694911 2.797930 2.197978 1.091476 4.923506 18 H 1.086147 2.164786 3.434858 3.889211 2.445920 19 O 2.899132 3.227932 3.774742 3.982721 3.810904 6 7 8 9 10 6 H 0.000000 7 C 3.410452 0.000000 8 C 4.210468 2.811086 0.000000 9 H 3.720975 4.606767 2.724979 0.000000 10 C 4.922411 2.430892 1.374639 4.079268 0.000000 11 C 4.592656 1.373517 2.423816 4.856714 1.424359 12 H 4.927496 3.900574 1.089568 2.503727 2.145866 13 H 6.002254 3.402270 2.149207 4.794260 1.087686 14 H 5.533868 2.145961 3.398313 5.922522 2.169344 15 S 2.547305 3.717122 4.222260 3.652965 4.864037 16 O 2.782242 4.121919 3.562276 2.222733 4.564303 17 H 2.145428 4.210175 3.429530 1.825149 4.611102 18 H 1.784932 2.688607 4.614253 4.958398 4.855961 19 O 3.654238 3.647550 4.557522 4.644575 4.842229 11 12 13 14 15 11 C 0.000000 12 H 3.419558 0.000000 13 H 2.169914 2.492890 0.000000 14 H 1.090232 4.304727 2.472315 0.000000 15 S 4.644459 4.849825 5.837890 5.521631 0.000000 16 O 4.791355 3.894913 5.471181 5.801255 1.543032 17 H 4.922975 3.693230 5.554011 6.004259 3.105465 18 H 4.051246 5.562057 5.919343 4.757111 2.679120 19 O 4.428648 5.272721 5.713777 5.100230 1.439052 16 17 18 19 16 O 0.000000 17 H 2.127893 0.000000 18 H 3.644860 3.731470 0.000000 19 O 2.689067 4.384109 3.089518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146567 0.8329547 0.7013931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3814447371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= -0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 -0.000021 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272078498558E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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=1.39D-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=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-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=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020339035 0.001075513 -0.021448154 2 6 0.003336047 -0.001335947 -0.006764591 3 6 0.000647279 -0.007021371 -0.005764287 4 6 -0.037723530 -0.018036350 -0.022216817 5 1 -0.000001576 0.000094465 0.000014437 6 1 0.000948341 -0.000601332 0.000744711 7 6 -0.001740570 0.002394624 0.002886054 8 6 -0.003940618 0.000877947 0.004098475 9 1 -0.001888566 -0.001209242 -0.001608998 10 6 0.000643070 -0.002849681 0.002010000 11 6 0.002501904 0.002904765 -0.000940202 12 1 -0.000242138 -0.000045504 0.000156343 13 1 -0.000115418 0.000203553 0.000017895 14 1 -0.000118467 -0.000038636 -0.000011700 15 16 0.013778308 -0.007026183 0.028793884 16 8 0.038518970 0.027588927 0.019313016 17 1 0.001820973 0.000989829 0.000732227 18 1 -0.000597502 -0.000011540 -0.001148225 19 8 0.004512528 0.002046163 0.001135932 ------------------------------------------------------------------- Cartesian Forces: Max 0.038518970 RMS 0.011133069 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 = 0.000006594 at pt 28 Maximum DWI gradient std dev = 0.003247439 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.12533 # 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 -0.739488 -0.607531 1.456006 2 6 0 0.545743 -0.324209 0.867629 3 6 0 0.804804 0.968336 0.349954 4 6 0 -0.259459 1.949235 0.439403 5 1 0 1.254662 -2.376446 0.962090 6 1 0 -1.156306 0.112792 2.157448 7 6 0 1.461211 -1.380673 0.573076 8 6 0 1.956317 1.184113 -0.462679 9 1 0 -0.162197 2.868646 -0.138767 10 6 0 2.821618 0.147795 -0.737879 11 6 0 2.566108 -1.148134 -0.214238 12 1 0 2.134686 2.178228 -0.871105 13 1 0 3.699202 0.301217 -1.361998 14 1 0 3.256936 -1.956757 -0.453702 15 16 0 -1.993810 -0.276222 -0.215872 16 8 0 -1.587236 1.220975 -0.359482 17 1 0 -0.770732 2.091565 1.394982 18 1 0 -0.909573 -1.619107 1.815638 19 8 0 -1.760089 -1.361547 -1.133830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441623 0.000000 3 C 2.468106 1.416254 0.000000 4 C 2.793020 2.449547 1.450111 0.000000 5 H 2.711023 2.173284 3.429964 4.612731 0.000000 6 H 1.088404 2.179811 2.800883 2.669932 3.665781 7 C 2.494070 1.428621 2.449183 3.750582 1.088833 8 C 3.762805 2.456516 1.425803 2.511738 3.898701 9 H 3.867864 3.421745 2.187491 1.090439 5.543498 10 C 4.250309 2.824899 2.433969 3.758220 3.423017 11 C 3.742851 2.435398 2.810685 4.243204 2.147648 12 H 4.629986 3.436587 2.173340 2.738942 4.987996 13 H 5.335629 3.912377 3.428318 4.651022 4.306628 14 H 4.630205 3.429532 3.900639 5.330989 2.487912 15 S 2.116191 2.761451 3.114695 2.896553 4.043650 16 O 2.712583 2.905684 2.507785 1.712184 4.771203 17 H 2.699967 2.801281 2.199100 1.093064 4.924707 18 H 1.086991 2.166432 3.432518 3.879399 2.446634 19 O 2.883993 3.224713 3.769436 3.960837 3.809412 6 7 8 9 10 6 H 0.000000 7 C 3.404712 0.000000 8 C 4.207282 2.809990 0.000000 9 H 3.722310 4.604225 2.725926 0.000000 10 C 4.920166 2.430130 1.377837 4.082293 0.000000 11 C 4.590338 1.376495 2.423416 4.856323 1.420887 12 H 4.926337 3.899360 1.089446 2.507722 2.147622 13 H 5.999830 3.403215 2.150797 4.795663 1.087757 14 H 5.529724 2.147272 3.399522 5.922345 2.167810 15 S 2.546644 3.712064 4.218648 3.640185 4.862164 16 O 2.783650 4.114762 3.545247 2.189583 4.553339 17 H 2.155358 4.208745 3.422159 1.823885 4.607854 18 H 1.782465 2.687271 4.611084 4.951585 4.854295 19 O 3.656602 3.645637 4.554393 4.630112 4.840138 11 12 13 14 15 11 C 0.000000 12 H 3.417936 0.000000 13 H 2.168380 2.492359 0.000000 14 H 1.090163 4.304854 2.473671 0.000000 15 S 4.642531 4.847488 5.835874 5.518251 0.000000 16 O 4.783727 3.876957 5.458701 5.794209 1.558052 17 H 4.921356 3.685663 5.548567 6.002387 3.114031 18 H 4.052478 5.559303 5.918261 4.756439 2.665697 19 O 4.427999 5.269563 5.711453 5.097782 1.440556 16 17 18 19 16 O 0.000000 17 H 2.121969 0.000000 18 H 3.640939 3.737020 0.000000 19 O 2.701650 4.392915 3.080435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7205935 0.8354008 0.7025561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6414261087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332729606208E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-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=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.51D-09 Max=6.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020884118 0.000945278 -0.022733671 2 6 0.002710723 -0.002126984 -0.007040501 3 6 -0.000106804 -0.006655981 -0.006603481 4 6 -0.039121216 -0.019350998 -0.023481268 5 1 0.000029197 0.000078858 0.000023578 6 1 0.000896236 -0.000652755 0.000606172 7 6 -0.001648667 0.002286397 0.003049274 8 6 -0.003961491 0.001041471 0.004313466 9 1 -0.001857541 -0.001210470 -0.001602310 10 6 0.000679774 -0.002774887 0.002236751 11 6 0.002686078 0.002924319 -0.000799937 12 1 -0.000245008 -0.000034360 0.000168143 13 1 -0.000127762 0.000224152 0.000020160 14 1 -0.000118042 -0.000043382 -0.000009434 15 16 0.014625002 -0.007596177 0.031234404 16 8 0.040246008 0.029444490 0.020027211 17 1 0.001877015 0.001012141 0.000527008 18 1 -0.000705240 -0.000039506 -0.001298830 19 8 0.005025857 0.002528393 0.001363263 ------------------------------------------------------------------- Cartesian Forces: Max 0.040246008 RMS 0.011717801 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 = 0.000007095 at pt 19 Maximum DWI gradient std dev = 0.002860453 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.39103 # 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 -0.749938 -0.607136 1.444439 2 6 0 0.546928 -0.325424 0.864043 3 6 0 0.804558 0.965077 0.346478 4 6 0 -0.278995 1.939423 0.427475 5 1 0 1.254948 -2.376049 0.962277 6 1 0 -1.151354 0.108982 2.160761 7 6 0 1.460419 -1.379580 0.574621 8 6 0 1.954345 1.184668 -0.460500 9 1 0 -0.172970 2.861490 -0.148163 10 6 0 2.821961 0.146454 -0.736709 11 6 0 2.567478 -1.146683 -0.214587 12 1 0 2.133260 2.178081 -0.870077 13 1 0 3.698429 0.302601 -1.361850 14 1 0 3.256274 -1.957023 -0.453740 15 16 0 -1.991010 -0.277670 -0.209836 16 8 0 -1.572086 1.232159 -0.351983 17 1 0 -0.759997 2.097667 1.398211 18 1 0 -0.914070 -1.619463 1.807528 19 8 0 -1.758119 -1.360493 -1.133274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448476 0.000000 3 C 2.468568 1.414086 0.000000 4 C 2.782259 2.449954 1.459451 0.000000 5 H 2.716818 2.171637 3.427124 4.611106 0.000000 6 H 1.089531 2.180446 2.801806 2.667547 3.660879 7 C 2.497785 1.424597 2.445326 3.750066 1.088782 8 C 3.761981 2.452675 1.421775 2.519120 3.897711 9 H 3.860135 3.420415 2.190118 1.092158 5.541105 10 C 4.252501 2.821498 2.431738 3.766429 3.421272 11 C 3.748163 2.433215 2.807527 4.247200 2.149205 12 H 4.628958 3.433826 2.171827 2.749468 4.986888 13 H 5.337681 3.909089 3.425163 4.658408 4.306661 14 H 4.634113 3.426255 3.897425 5.334506 2.487165 15 S 2.094142 2.756198 3.109519 2.872746 4.038971 16 O 2.699271 2.897414 2.491509 1.667292 4.768497 17 H 2.705217 2.804417 2.199258 1.094866 4.925868 18 H 1.087924 2.167767 3.430480 3.869565 2.447756 19 O 2.868549 3.220852 3.763676 3.938679 3.808052 6 7 8 9 10 6 H 0.000000 7 C 3.398973 0.000000 8 C 4.203983 2.809057 0.000000 9 H 3.723529 4.601853 2.726676 0.000000 10 C 4.917719 2.429436 1.380918 4.085024 0.000000 11 C 4.587884 1.379373 2.423139 4.855916 1.417596 12 H 4.925022 3.898310 1.089328 2.511355 2.149326 13 H 5.997222 3.404165 2.152278 4.796736 1.087832 14 H 5.525502 2.148502 3.400777 5.922091 2.166406 15 S 2.544455 3.707012 4.215103 3.628140 4.860264 16 O 2.784317 4.108024 3.528421 2.157264 4.542512 17 H 2.165528 4.207112 3.414092 1.821894 4.603861 18 H 1.780056 2.686224 4.608134 4.944987 4.852786 19 O 3.657620 3.643660 4.551138 4.616089 4.837901 11 12 13 14 15 11 C 0.000000 12 H 3.416471 0.000000 13 H 2.166953 2.491790 0.000000 14 H 1.090084 4.305065 2.475089 0.000000 15 S 4.640584 4.845228 5.833829 5.514862 0.000000 16 O 4.776375 3.859117 5.446305 5.787426 1.573305 17 H 4.919249 3.677300 5.542360 6.000055 3.121447 18 H 4.053843 5.556719 5.917299 4.755948 2.651407 19 O 4.427244 5.266271 5.708944 5.095268 1.442040 16 17 18 19 16 O 0.000000 17 H 2.114656 0.000000 18 H 3.637062 3.742770 0.000000 19 O 2.714197 4.400401 3.070472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7265935 0.8378834 0.7036993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9114950595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= -0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 -0.000013 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394719924629E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.75D-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 -0.020611541 0.000688756 -0.023299608 2 6 0.001785604 -0.002831105 -0.007145352 3 6 -0.001065281 -0.006081798 -0.007261313 4 6 -0.038252618 -0.019593444 -0.023558971 5 1 0.000066553 0.000058394 0.000040112 6 1 0.000783668 -0.000684621 0.000415532 7 6 -0.001440806 0.002025529 0.003073187 8 6 -0.003816520 0.001149655 0.004318465 9 1 -0.001723389 -0.001150626 -0.001535680 10 6 0.000677097 -0.002481925 0.002419595 11 6 0.002747300 0.002797967 -0.000544745 12 1 -0.000237109 -0.000018089 0.000180968 13 1 -0.000132055 0.000240205 0.000031142 14 1 -0.000105852 -0.000041990 -0.000000520 15 16 0.015094569 -0.007741393 0.032851380 16 8 0.039765049 0.029646985 0.019552709 17 1 0.001825951 0.000968077 0.000274457 18 1 -0.000805251 -0.000076040 -0.001425392 19 8 0.005444630 0.003125463 0.001614034 ------------------------------------------------------------------- Cartesian Forces: Max 0.039765049 RMS 0.011749157 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= -0.0024139507 Current lowest Hessian eigenvalue = 0.0002562577 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007309 at pt 19 Maximum DWI gradient std dev = 0.002621327 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.65673 # 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 -0.760350 -0.606892 1.432437 2 6 0 0.547609 -0.327005 0.860338 3 6 0 0.803783 0.962059 0.342618 4 6 0 -0.298040 1.929521 0.415497 5 1 0 1.255482 -2.375773 0.962594 6 1 0 -1.147088 0.104910 2.162890 7 6 0 1.459737 -1.378622 0.576187 8 6 0 1.952432 1.185276 -0.458309 9 1 0 -0.182916 2.854671 -0.157228 10 6 0 2.822302 0.145277 -0.735422 11 6 0 2.568888 -1.145288 -0.214787 12 1 0 2.131870 2.178041 -0.868933 13 1 0 3.697639 0.304108 -1.361603 14 1 0 3.255703 -1.957262 -0.453699 15 16 0 -1.988082 -0.279150 -0.203399 16 8 0 -1.557142 1.243407 -0.344698 17 1 0 -0.749515 2.103500 1.399874 18 1 0 -0.919253 -1.620075 1.798509 19 8 0 -1.755950 -1.359160 -1.132603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454782 0.000000 3 C 2.468972 1.412567 0.000000 4 C 2.771513 2.450493 1.468097 0.000000 5 H 2.722733 2.170021 3.424839 4.609588 0.000000 6 H 1.090775 2.180640 2.802497 2.665233 3.656070 7 C 2.501503 1.420781 2.442052 3.749588 1.088734 8 C 3.761113 2.449358 1.417994 2.526274 3.896894 9 H 3.852646 3.419382 2.192123 1.094153 5.539002 10 C 4.254499 2.818462 2.429758 3.774212 3.419631 11 C 3.753270 2.431265 2.804854 4.250998 2.150663 12 H 4.627860 3.431547 2.170319 2.759708 4.985957 13 H 5.339498 3.906151 3.422232 4.665351 4.306714 14 H 4.637854 3.423187 3.894672 5.337759 2.486347 15 S 2.071400 2.750191 3.103747 2.849123 4.034362 16 O 2.686389 2.889339 2.474980 1.622956 4.766375 17 H 2.710609 2.807309 2.198502 1.096857 4.926978 18 H 1.088944 2.168842 3.428685 3.859826 2.449348 19 O 2.852464 3.216137 3.757202 3.916317 3.806846 6 7 8 9 10 6 H 0.000000 7 C 3.393234 0.000000 8 C 4.200584 2.808292 0.000000 9 H 3.724750 4.599672 2.727131 0.000000 10 C 4.915069 2.428820 1.383859 4.087354 0.000000 11 C 4.585283 1.382135 2.422984 4.855452 1.414510 12 H 4.923554 3.897433 1.089216 2.514476 2.150965 13 H 5.994423 3.405115 2.153635 4.797353 1.087908 14 H 5.521202 2.149647 3.402071 5.921715 2.165150 15 S 2.540491 3.701898 4.211552 3.616848 4.858289 16 O 2.784298 4.101783 3.511894 2.125985 4.531896 17 H 2.175918 4.205286 3.405363 1.819302 4.599130 18 H 1.777711 2.685510 4.605410 4.938669 4.851443 19 O 3.657115 3.641563 4.547628 4.602408 4.835439 11 12 13 14 15 11 C 0.000000 12 H 3.415173 0.000000 13 H 2.165644 2.491180 0.000000 14 H 1.089998 4.305363 2.476568 0.000000 15 S 4.638566 4.843008 5.831727 5.511442 0.000000 16 O 4.769367 3.841507 5.434069 5.780973 1.588664 17 H 4.916660 3.668163 5.535408 5.997274 3.127547 18 H 4.055355 5.554303 5.916458 4.755670 2.635927 19 O 4.426324 5.262742 5.706183 5.092671 1.443512 16 17 18 19 16 O 0.000000 17 H 2.106075 0.000000 18 H 3.633148 3.748697 0.000000 19 O 2.726476 4.406400 3.059339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327576 0.8404319 0.7048324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1945825130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= -0.000026 -0.000045 -0.000130 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455024681595E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.53D-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=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-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 -0.019653206 0.000312416 -0.023174239 2 6 0.000686857 -0.003379997 -0.007153409 3 6 -0.002076795 -0.005453178 -0.007708259 4 6 -0.035077189 -0.018566474 -0.022368700 5 1 0.000107188 0.000035926 0.000064237 6 1 0.000629948 -0.000700129 0.000202779 7 6 -0.001152880 0.001648087 0.002970962 8 6 -0.003543419 0.001191635 0.004133310 9 1 -0.001491353 -0.001029612 -0.001417611 10 6 0.000642927 -0.002017845 0.002561757 11 6 0.002698306 0.002563456 -0.000195386 12 1 -0.000219461 0.000001739 0.000196422 13 1 -0.000127096 0.000251203 0.000051912 14 1 -0.000081698 -0.000033247 0.000015999 15 16 0.015129340 -0.007527755 0.033637993 16 8 0.036950466 0.028143834 0.017806146 17 1 0.001684848 0.000872751 0.000021743 18 1 -0.000884973 -0.000120352 -0.001517038 19 8 0.005778190 0.003807541 0.001871379 ------------------------------------------------------------------- Cartesian Forces: Max 0.036950466 RMS 0.011223667 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 = 0.000007434 at pt 29 Maximum DWI gradient std dev = 0.002559708 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.92241 # 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 -0.770921 -0.606868 1.419695 2 6 0 0.547703 -0.328982 0.856338 3 6 0 0.802391 0.959143 0.338252 4 6 0 -0.316275 1.919741 0.403544 5 1 0 1.256332 -2.375623 0.963125 6 1 0 -1.143570 0.100430 2.163770 7 6 0 1.459175 -1.377821 0.577792 8 6 0 1.950546 1.185937 -0.456091 9 1 0 -0.191850 2.848264 -0.166091 10 6 0 2.822645 0.144298 -0.733960 11 6 0 2.570359 -1.143932 -0.214786 12 1 0 2.130511 2.178135 -0.867576 13 1 0 3.696854 0.305795 -1.361163 14 1 0 3.255286 -1.957434 -0.453515 15 16 0 -1.984955 -0.280677 -0.196348 16 8 0 -1.542620 1.254613 -0.337804 17 1 0 -0.739293 2.109062 1.400032 18 1 0 -0.925296 -1.621052 1.788266 19 8 0 -1.753474 -1.357419 -1.131770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460603 0.000000 3 C 2.469255 1.411575 0.000000 4 C 2.760981 2.451170 1.475949 0.000000 5 H 2.728866 2.168479 3.423038 4.608294 0.000000 6 H 1.092147 2.180407 2.802975 2.663213 3.651290 7 C 2.505295 1.417193 2.439292 3.749200 1.088685 8 C 3.760200 2.446511 1.414453 2.532966 3.896257 9 H 3.845514 3.418653 2.193549 1.096413 5.537270 10 C 4.256314 2.815743 2.427970 3.781393 3.418105 11 C 3.758207 2.429525 2.802586 4.254537 2.152023 12 H 4.626679 3.429693 2.168840 2.769346 4.985215 13 H 5.341080 3.903512 3.419472 4.671639 4.306793 14 H 4.641475 3.420319 3.892301 5.340701 2.485471 15 S 2.047407 2.743144 3.097136 2.825986 4.029779 16 O 2.673842 2.881526 2.458339 1.579846 4.764993 17 H 2.716185 2.809985 2.196925 1.098988 4.928063 18 H 1.090067 2.169715 3.427076 3.850399 2.451476 19 O 2.835263 3.210245 3.749650 3.893906 3.805819 6 7 8 9 10 6 H 0.000000 7 C 3.387453 0.000000 8 C 4.197088 2.807707 0.000000 9 H 3.726206 4.597721 2.727140 0.000000 10 C 4.912192 2.428290 1.386644 4.089143 0.000000 11 C 4.582492 1.384779 2.422950 4.854874 1.411640 12 H 4.921943 3.896743 1.089111 2.516846 2.152532 13 H 5.991413 3.406070 2.154854 4.797329 1.087982 14 H 5.516785 2.150711 3.403401 5.921157 2.164049 15 S 2.534429 3.696627 4.207920 3.606440 4.856197 16 O 2.783747 4.096193 3.495842 2.096136 4.521645 17 H 2.186627 4.203296 3.395966 1.816275 4.593650 18 H 1.775429 2.685165 4.602912 4.932772 4.850274 19 O 3.654845 3.639249 4.543673 4.589006 4.832627 11 12 13 14 15 11 C 0.000000 12 H 3.414049 0.000000 13 H 2.164458 2.490525 0.000000 14 H 1.089909 4.305752 2.478107 0.000000 15 S 4.636425 4.840802 5.829553 5.507974 0.000000 16 O 4.762851 3.824322 5.422140 5.774992 1.603990 17 H 4.913594 3.658222 5.527691 5.994054 3.132244 18 H 4.057027 5.552052 5.915734 4.755628 2.618812 19 O 4.425152 5.258829 5.703068 5.089964 1.444982 16 17 18 19 16 O 0.000000 17 H 2.096543 0.000000 18 H 3.629147 3.754873 0.000000 19 O 2.738166 4.410791 3.046636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392030 0.8430810 0.7059604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4930319965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= -0.000029 -0.000049 -0.000163 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510677609427E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=6.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018099479 -0.000176366 -0.022350680 2 6 -0.000474744 -0.003744331 -0.007118215 3 6 -0.002988449 -0.004872299 -0.007917333 4 6 -0.029660554 -0.016145459 -0.019886879 5 1 0.000147721 0.000013954 0.000095629 6 1 0.000454903 -0.000703903 -0.000005000 7 6 -0.000821427 0.001188740 0.002753398 8 6 -0.003167337 0.001157872 0.003774598 9 1 -0.001172201 -0.000850752 -0.001255615 10 6 0.000589162 -0.001434663 0.002663984 11 6 0.002554876 0.002257211 0.000227949 12 1 -0.000192678 0.000023626 0.000215447 13 1 -0.000111367 0.000256312 0.000083242 14 1 -0.000045306 -0.000016180 0.000041645 15 16 0.014625138 -0.007031702 0.033554822 16 8 0.031778907 0.024970309 0.014765099 17 1 0.001475757 0.000744695 -0.000189918 18 1 -0.000931219 -0.000172096 -0.001563058 19 8 0.006038297 0.004535033 0.002110883 ------------------------------------------------------------------- Cartesian Forces: Max 0.033554822 RMS 0.010167616 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 = 0.000007433 at pt 29 Maximum DWI gradient std dev = 0.002785010 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 3.18805 # 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 -0.781913 -0.607190 1.405788 2 6 0 0.547061 -0.331437 0.851762 3 6 0 0.800265 0.956141 0.333176 4 6 0 -0.333143 1.910474 0.391766 5 1 0 1.257608 -2.375611 0.964003 6 1 0 -1.140878 0.095271 2.163290 7 6 0 1.458748 -1.377214 0.579462 8 6 0 1.948650 1.186648 -0.453825 9 1 0 -0.199417 2.842431 -0.174890 10 6 0 2.823005 0.143573 -0.732225 11 6 0 2.571935 -1.142584 -0.214491 12 1 0 2.129185 2.178414 -0.865852 13 1 0 3.696122 0.307751 -1.360373 14 1 0 3.255135 -1.957464 -0.453060 15 16 0 -1.981556 -0.282286 -0.188361 16 8 0 -1.528924 1.265615 -0.331623 17 1 0 -0.729271 2.114418 1.398766 18 1 0 -0.932436 -1.622594 1.776318 19 8 0 -1.750512 -1.355061 -1.130707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466000 0.000000 3 C 2.469370 1.410993 0.000000 4 C 2.751048 2.452044 1.482835 0.000000 5 H 2.735349 2.167053 3.421648 4.607436 0.000000 6 H 1.093671 2.179753 2.803293 2.661896 3.646407 7 C 2.509245 1.413849 2.436966 3.748999 1.088634 8 C 3.759254 2.444093 1.411131 2.538805 3.895826 9 H 3.838975 3.418287 2.194444 1.098875 5.536060 10 C 4.257954 2.813284 2.426277 3.787686 3.416715 11 C 3.763010 2.427955 2.800607 4.257721 2.153290 12 H 4.625411 3.428216 2.167406 2.777851 4.984692 13 H 5.342430 3.901113 3.416797 4.676932 4.306913 14 H 4.645031 3.417629 3.890199 5.343259 2.484557 15 S 2.021390 2.734626 3.089374 2.803927 4.025188 16 O 2.661583 2.874142 2.441895 1.539164 4.764655 17 H 2.722126 2.812552 2.194669 1.101163 4.929206 18 H 1.091327 2.170438 3.425607 3.841705 2.454218 19 O 2.816257 3.202629 3.740464 3.871766 3.805013 6 7 8 9 10 6 H 0.000000 7 C 3.381535 0.000000 8 C 4.193516 2.807326 0.000000 9 H 3.728314 4.596081 2.726466 0.000000 10 C 4.909043 2.427862 1.389247 4.090170 0.000000 11 C 4.579422 1.387299 2.423032 4.854102 1.409001 12 H 4.920213 3.896269 1.089017 2.518082 2.154023 13 H 5.988148 3.407039 2.155910 4.796374 1.088053 14 H 5.512162 2.151696 3.404753 5.920330 2.163106 15 S 2.525778 3.691085 4.204136 3.597229 4.853962 16 O 2.782962 4.091553 3.480616 2.068454 4.512066 17 H 2.197925 4.201212 3.385870 1.813048 4.587376 18 H 1.773204 2.685225 4.600656 4.927573 4.849275 19 O 3.650415 3.636553 4.538971 4.575852 4.829260 11 12 13 14 15 11 C 0.000000 12 H 3.413110 0.000000 13 H 2.163403 2.489823 0.000000 14 H 1.089820 4.306233 2.479695 0.000000 15 S 4.634121 4.838619 5.827331 5.504472 0.000000 16 O 4.757119 3.807934 5.410817 5.769766 1.619074 17 H 4.910053 3.647378 5.519149 5.990407 3.135504 18 H 4.058860 5.549977 5.915117 4.755840 2.599431 19 O 4.423590 5.254297 5.699431 5.087101 1.446458 16 17 18 19 16 O 0.000000 17 H 2.086662 0.000000 18 H 3.625047 3.761526 0.000000 19 O 2.748741 4.413440 3.031768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460736 0.8458714 0.7070802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8080044434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= -0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000001 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559003355638E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=9.14D-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=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-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 -0.015977192 -0.000771936 -0.020753609 2 6 -0.001597634 -0.003919373 -0.007067342 3 6 -0.003653937 -0.004383728 -0.007850382 4 6 -0.022304727 -0.012372016 -0.016226159 5 1 0.000184420 -0.000005418 0.000132999 6 1 0.000279306 -0.000700789 -0.000181239 7 6 -0.000483376 0.000678612 0.002423213 8 6 -0.002696825 0.001038635 0.003250242 9 1 -0.000786903 -0.000624636 -0.001057234 10 6 0.000534637 -0.000789409 0.002720653 11 6 0.002334237 0.001911400 0.000706174 12 1 -0.000156605 0.000045959 0.000237728 13 1 -0.000082387 0.000253855 0.000125778 14 1 0.000004049 0.000009933 0.000079078 15 16 0.013418130 -0.006313024 0.032488563 16 8 0.024458405 0.020314634 0.010556010 17 1 0.001221444 0.000603758 -0.000329849 18 1 -0.000928345 -0.000231519 -0.001550336 19 8 0.006233302 0.005255061 0.002295713 ------------------------------------------------------------------- Cartesian Forces: Max 0.032488563 RMS 0.008668963 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 = 0.000007039 at pt 29 Maximum DWI gradient std dev = 0.003414835 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 = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 3.45355 # 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 -0.793575 -0.608104 1.390223 2 6 0 0.545422 -0.334542 0.846156 3 6 0 0.797244 0.952797 0.327084 4 6 0 -0.347613 1.902448 0.380477 5 1 0 1.259496 -2.375761 0.965459 6 1 0 -1.139122 0.088949 2.161309 7 6 0 1.458480 -1.376882 0.581214 8 6 0 1.946726 1.187393 -0.451512 9 1 0 -0.204948 2.837499 -0.183737 10 6 0 2.823416 0.143194 -0.730057 11 6 0 2.573684 -1.141199 -0.213730 12 1 0 2.127936 2.178961 -0.863504 13 1 0 3.695576 0.310098 -1.358936 14 1 0 3.255484 -1.957207 -0.452065 15 16 0 -1.977848 -0.284030 -0.178977 16 8 0 -1.516850 1.276102 -0.326744 17 1 0 -0.719372 2.119710 1.396165 18 1 0 -0.940916 -1.625076 1.762005 19 8 0 -1.746752 -1.351736 -1.129314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470972 0.000000 3 C 2.469287 1.410705 0.000000 4 C 2.742506 2.453261 1.488416 0.000000 5 H 2.742287 2.165806 3.420599 4.607394 0.000000 6 H 1.095381 2.178683 2.803591 2.662072 3.641185 7 C 2.513417 1.410795 2.434999 3.749169 1.088577 8 C 3.758331 2.442106 1.408033 2.543128 3.895659 9 H 3.833538 3.418417 2.194864 1.101368 5.535642 10 C 4.259420 2.811038 2.424537 3.792582 3.415517 11 C 3.767663 2.426499 2.798757 4.260380 2.154464 12 H 4.624094 3.427096 2.166039 2.784294 4.984455 13 H 5.343543 3.898905 3.414097 4.680652 4.307103 14 H 4.648546 3.415092 3.888205 5.345312 2.483652 15 S 1.992465 2.724031 3.080093 2.784123 4.020631 16 O 2.649780 2.867548 2.426323 1.503192 4.765920 17 H 2.728830 2.815238 2.191973 1.103191 4.930588 18 H 1.092778 2.171051 3.424270 3.834587 2.457607 19 O 2.794566 3.192370 3.728790 3.850554 3.804501 6 7 8 9 10 6 H 0.000000 7 C 3.375337 0.000000 8 C 4.189973 2.807207 0.000000 9 H 3.731815 4.594904 2.724748 0.000000 10 C 4.905573 2.427574 1.391590 4.090077 0.000000 11 C 4.575915 1.389662 2.423213 4.853013 1.406637 12 H 4.918467 3.896075 1.088936 2.517559 2.155422 13 H 5.984591 3.408032 2.156743 4.794051 1.088122 14 H 5.507181 2.152595 3.406076 5.919103 2.162325 15 S 2.513865 3.685182 4.200196 3.589866 4.851633 16 O 2.782520 4.088434 3.466958 2.044382 4.503781 17 H 2.210345 4.199207 3.375086 1.809956 4.580260 18 H 1.771049 2.685697 4.598709 4.923630 4.848438 19 O 3.643211 3.633187 4.533031 4.562999 4.825003 11 12 13 14 15 11 C 0.000000 12 H 3.412384 0.000000 13 H 2.162500 2.489095 0.000000 14 H 1.089735 4.306801 2.481284 0.000000 15 S 4.631673 4.836566 5.825207 5.501078 0.000000 16 O 4.752745 3.793116 5.400737 5.765861 1.633514 17 H 4.906069 3.635489 5.509722 5.986375 3.137324 18 H 4.060798 5.548140 5.914578 4.756279 2.577022 19 O 4.421401 5.248779 5.695028 5.084055 1.447944 16 17 18 19 16 O 0.000000 17 H 2.077513 0.000000 18 H 3.620968 3.769131 0.000000 19 O 2.757264 4.414124 3.013936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535161 0.8488329 0.7081661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1363888008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= -0.000017 -0.000058 -0.000230 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598147040309E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.77D-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=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-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=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-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 -0.013259464 -0.001465006 -0.018219895 2 6 -0.002556380 -0.003909522 -0.006993816 3 6 -0.003939728 -0.003970430 -0.007454595 4 6 -0.013901874 -0.007681714 -0.011837104 5 1 0.000212159 -0.000020411 0.000172160 6 1 0.000129895 -0.000695206 -0.000294474 7 6 -0.000182556 0.000152065 0.001974596 8 6 -0.002132133 0.000827587 0.002567806 9 1 -0.000379871 -0.000378488 -0.000835708 10 6 0.000512302 -0.000158815 0.002716644 11 6 0.002062266 0.001556829 0.001212765 12 1 -0.000110785 0.000065918 0.000260131 13 1 -0.000036485 0.000240802 0.000179354 14 1 0.000067119 0.000044707 0.000132273 15 16 0.011284489 -0.005390522 0.030221278 16 8 0.015782332 0.014722847 0.005677110 17 1 0.000944863 0.000470803 -0.000384075 18 1 -0.000855927 -0.000298743 -0.001460458 19 8 0.006359777 0.005887299 0.002366009 ------------------------------------------------------------------- Cartesian Forces: Max 0.030221278 RMS 0.006940933 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 = 0.000005861 at pt 33 Maximum DWI gradient std dev = 0.004428178 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 = 0.26514 NET REACTION COORDINATE UP TO THIS POINT = 3.71870 # 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 -0.805771 -0.610071 1.372952 2 6 0 0.542424 -0.338522 0.838901 3 6 0 0.793201 0.948836 0.319679 4 6 0 -0.358055 1.896838 0.370221 5 1 0 1.262229 -2.376121 0.967821 6 1 0 -1.138312 0.080731 2.157928 7 6 0 1.458402 -1.376987 0.582980 8 6 0 1.944835 1.188108 -0.449256 9 1 0 -0.207410 2.834001 -0.192632 10 6 0 2.823976 0.143298 -0.727251 11 6 0 2.575697 -1.139741 -0.212204 12 1 0 2.126923 2.179888 -0.860184 13 1 0 3.695556 0.312938 -1.356320 14 1 0 3.256810 -1.956394 -0.449969 15 16 0 -1.974024 -0.285916 -0.167794 16 8 0 -1.507779 1.285476 -0.324085 17 1 0 -0.709702 2.125132 1.392328 18 1 0 -0.950608 -1.629159 1.744862 19 8 0 -1.741736 -1.346939 -1.127502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475324 0.000000 3 C 2.469067 1.410592 0.000000 4 C 2.736880 2.455067 1.492197 0.000000 5 H 2.749489 2.164844 3.419856 4.608755 0.000000 6 H 1.097259 2.177264 2.804195 2.665134 3.635254 7 C 2.517677 1.408163 2.433366 3.750028 1.088511 8 C 3.757622 2.440636 1.405266 2.545023 3.895867 9 H 3.830238 3.419241 2.194888 1.103527 5.536413 10 C 4.260690 2.808997 2.422602 3.795348 3.414644 11 C 3.771948 2.425072 2.796846 4.262268 2.155526 12 H 4.622929 3.426356 2.164805 2.787316 4.984628 13 H 5.344419 3.896875 3.411305 4.682034 4.307406 14 H 4.651902 3.412710 3.886141 5.346715 2.482872 15 S 1.960559 2.710851 3.069165 2.768615 4.016456 16 O 2.639290 2.862383 2.412937 1.475700 4.769619 17 H 2.736959 2.818455 2.189284 1.104752 4.932545 18 H 1.094457 2.171556 3.423168 3.830589 2.461380 19 O 2.769707 3.178212 3.713600 3.831428 3.804393 6 7 8 9 10 6 H 0.000000 7 C 3.368728 0.000000 8 C 4.186823 2.807461 0.000000 9 H 3.737942 4.594445 2.721577 0.000000 10 C 4.901826 2.427501 1.393484 4.088398 0.000000 11 C 4.571754 1.391743 2.423439 4.851463 1.404672 12 H 4.917034 3.896280 1.088874 2.514478 2.156677 13 H 5.980814 3.409044 2.157246 4.789893 1.088190 14 H 5.501646 2.153362 3.407224 5.917342 2.161698 15 S 2.498364 3.679083 4.196358 3.585446 4.849538 16 O 2.783577 4.087751 3.456254 2.026368 4.497912 17 H 2.224731 4.197685 3.363928 1.807454 4.572435 18 H 1.769062 2.686427 4.597253 4.921995 4.847724 19 O 3.632686 3.628710 4.525184 4.550648 4.819412 11 12 13 14 15 11 C 0.000000 12 H 3.411923 0.000000 13 H 2.161796 2.488426 0.000000 14 H 1.089666 4.307407 2.482708 0.000000 15 S 4.629357 4.835014 5.823690 5.498341 0.000000 16 O 4.750681 3.781327 5.393147 5.764277 1.646537 17 H 4.901812 3.622602 5.499582 5.982151 3.137777 18 H 4.062568 5.546738 5.914043 4.756756 2.551458 19 O 4.418249 5.241803 5.689613 5.080940 1.449403 16 17 18 19 16 O 0.000000 17 H 2.070754 0.000000 18 H 3.617469 3.778495 0.000000 19 O 2.762214 4.412473 2.992659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615160 0.8519016 0.7091370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4621504808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000019 -0.000064 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627955332906E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=5.18D-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=2.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009978239 -0.002210399 -0.014603588 2 6 -0.003151678 -0.003717878 -0.006830256 3 6 -0.003771249 -0.003553460 -0.006707423 4 6 -0.006391221 -0.003232116 -0.007766831 5 1 0.000222966 -0.000029752 0.000201313 6 1 0.000045211 -0.000688567 -0.000305400 7 6 0.000024999 -0.000333483 0.001408469 8 6 -0.001503854 0.000539409 0.001776949 9 1 -0.000037462 -0.000167828 -0.000623771 10 6 0.000574491 0.000336857 0.002632440 11 6 0.001795729 0.001228212 0.001689563 12 1 -0.000057405 0.000077664 0.000272795 13 1 0.000028429 0.000213811 0.000239992 14 1 0.000141423 0.000083592 0.000203626 15 16 0.008065263 -0.004231710 0.026525986 16 8 0.007624793 0.009377574 0.001293981 17 1 0.000675536 0.000366260 -0.000367202 18 1 -0.000694552 -0.000369337 -0.001275153 19 8 0.006386819 0.006311152 0.002234511 ------------------------------------------------------------------- Cartesian Forces: Max 0.026525986 RMS 0.005328841 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 = 0.000003905 at pt 33 Maximum DWI gradient std dev = 0.004973295 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 = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 3.98320 # 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 -0.817311 -0.613706 1.355509 2 6 0 0.537954 -0.343457 0.829578 3 6 0 0.788284 0.944186 0.310995 4 6 0 -0.363436 1.894511 0.361307 5 1 0 1.265865 -2.376739 0.971238 6 1 0 -1.137812 0.069896 2.154269 7 6 0 1.458509 -1.377736 0.584487 8 6 0 1.943170 1.188641 -0.447344 9 1 0 -0.206225 2.832258 -0.201565 10 6 0 2.824905 0.143953 -0.723669 11 6 0 2.578086 -1.138214 -0.209577 12 1 0 2.126453 2.181204 -0.855740 13 1 0 3.696722 0.316182 -1.351818 14 1 0 3.259844 -1.954704 -0.445866 15 16 0 -1.970829 -0.287764 -0.155103 16 8 0 -1.502950 1.293141 -0.324263 17 1 0 -0.700730 2.130851 1.387333 18 1 0 -0.960166 -1.635636 1.725741 19 8 0 -1.735072 -1.340236 -1.125358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478642 0.000000 3 C 2.469002 1.410539 0.000000 4 C 2.735981 2.457699 1.494024 0.000000 5 H 2.756007 2.164291 3.419437 4.611965 0.000000 6 H 1.099114 2.175744 2.805688 2.672750 3.628119 7 C 2.521423 1.406138 2.432144 3.751919 1.088437 8 C 3.757524 2.439771 1.403067 2.544130 3.896543 9 H 3.830479 3.420852 2.194671 1.104948 5.538607 10 C 4.261779 2.807185 2.420481 3.795675 3.414265 11 C 3.775357 2.423555 2.794777 4.263319 2.156430 12 H 4.622433 3.426009 2.163834 2.786206 4.985309 13 H 5.345166 3.895051 3.408570 4.680898 4.307839 14 H 4.654720 3.410507 3.883943 5.347536 2.482388 15 S 1.928416 2.695680 3.057393 2.759115 4.013559 16 O 2.632072 2.859212 2.403138 1.459501 4.776263 17 H 2.747217 2.822700 2.187199 1.105601 4.935484 18 H 1.096275 2.171911 3.422581 3.831410 2.464492 19 O 2.743142 3.159428 3.694458 3.815121 3.804691 6 7 8 9 10 6 H 0.000000 7 C 3.361657 0.000000 8 C 4.184785 2.808178 0.000000 9 H 3.748126 4.594917 2.716943 0.000000 10 C 4.898075 2.427725 1.394699 4.085012 0.000000 11 C 4.566749 1.393328 2.423614 4.849444 1.403268 12 H 4.916625 3.896980 1.088835 2.508625 2.157700 13 H 5.977125 3.410020 2.157360 4.784006 1.088255 14 H 5.495369 2.153910 3.407968 5.915092 2.161181 15 S 2.480934 3.673608 4.193395 3.584762 4.848579 16 O 2.787970 4.090190 3.449900 2.016291 4.495607 17 H 2.242045 4.197268 3.353208 1.805853 4.564450 18 H 1.767493 2.686812 4.596541 4.923922 4.846989 19 O 3.619550 3.622697 4.514907 4.538774 4.812230 11 12 13 14 15 11 C 0.000000 12 H 3.411750 0.000000 13 H 2.161326 2.488000 0.000000 14 H 1.089624 4.307935 2.483653 0.000000 15 S 4.628052 4.834709 5.823917 5.497561 0.000000 16 O 4.751789 3.774080 5.389518 5.766064 1.657343 17 H 4.897709 3.609276 5.489404 5.978171 3.137189 18 H 4.063510 5.546126 5.913338 4.756696 2.525029 19 O 4.413933 5.233030 5.683255 5.078234 1.450750 16 17 18 19 16 O 0.000000 17 H 2.067577 0.000000 18 H 3.615918 3.790548 0.000000 19 O 2.762302 4.408166 2.969259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696472 0.8547964 0.7098465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7520219339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000096 -0.000080 -0.000222 Rot= 1.000000 -0.000036 0.000058 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650196683555E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-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=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006495907 -0.002861999 -0.010200251 2 6 -0.003169264 -0.003355950 -0.006429780 3 6 -0.003251140 -0.003052346 -0.005740243 4 6 -0.001914508 -0.000486004 -0.005189287 5 1 0.000208653 -0.000034097 0.000199160 6 1 0.000057976 -0.000675551 -0.000198287 7 6 0.000108661 -0.000691895 0.000770853 8 6 -0.000924733 0.000230824 0.001020644 9 1 0.000144890 -0.000052026 -0.000475770 10 6 0.000760487 0.000574426 0.002477164 11 6 0.001633771 0.000951814 0.002034325 12 1 -0.000007494 0.000072592 0.000259258 13 1 0.000103764 0.000175676 0.000296401 14 1 0.000214917 0.000114922 0.000283962 15 16 0.004087560 -0.002829820 0.021626965 16 8 0.002201531 0.005616458 -0.001245818 17 1 0.000454402 0.000297133 -0.000327307 18 1 -0.000457991 -0.000424217 -0.001008191 19 8 0.006244424 0.006430061 0.001846201 ------------------------------------------------------------------- Cartesian Forces: Max 0.021626965 RMS 0.004051549 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 = 0.000002042 at pt 33 Maximum DWI gradient std dev = 0.004032037 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 = 0.26429 NET REACTION COORDINATE UP TO THIS POINT = 4.24749 # 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 -0.826409 -0.619422 1.340667 2 6 0 0.532549 -0.349161 0.818393 3 6 0 0.782878 0.939050 0.301337 4 6 0 -0.365198 1.894637 0.352912 5 1 0 1.270064 -2.377683 0.975194 6 1 0 -1.135923 0.056085 2.152632 7 6 0 1.458742 -1.379233 0.585301 8 6 0 1.941898 1.188810 -0.446067 9 1 0 -0.202538 2.831558 -0.211192 10 6 0 2.826575 0.145007 -0.719256 11 6 0 2.581105 -1.136670 -0.205674 12 1 0 2.126740 2.182637 -0.850601 13 1 0 3.699846 0.319614 -1.344823 14 1 0 3.265296 -1.952012 -0.438835 15 16 0 -1.969367 -0.289182 -0.141926 16 8 0 -1.501992 1.299251 -0.326626 17 1 0 -0.692779 2.136978 1.381017 18 1 0 -0.967315 -1.644949 1.706789 19 8 0 -1.726654 -1.331438 -1.123224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480736 0.000000 3 C 2.469584 1.410496 0.000000 4 C 2.740232 2.461149 1.494618 0.000000 5 H 2.760481 2.164120 3.419379 4.616713 0.000000 6 H 1.100634 2.174446 2.808685 2.685755 3.619165 7 C 2.523848 1.404711 2.431433 3.754862 1.088356 8 C 3.758410 2.439360 1.401542 2.541505 3.897591 9 H 3.834938 3.423065 2.194383 1.105664 5.541864 10 C 4.262855 2.805552 2.418432 3.794491 3.414360 11 C 3.777548 2.421872 2.792722 4.263982 2.157172 12 H 4.623233 3.425929 2.163201 2.782291 4.986376 13 H 5.346086 3.893396 3.406207 4.678417 4.308333 14 H 4.656660 3.408469 3.881816 5.348276 2.482262 15 S 1.900919 2.680559 3.046291 2.754504 4.012943 16 O 2.630130 2.857917 2.396813 1.452087 4.785277 17 H 2.759932 2.828225 2.185932 1.105911 4.939596 18 H 1.098001 2.172075 3.422794 3.837213 2.465359 19 O 2.718119 3.136678 3.671817 3.800014 3.805038 6 7 8 9 10 6 H 0.000000 7 C 3.353945 0.000000 8 C 4.184409 2.809271 0.000000 9 H 3.763259 4.596195 2.711529 0.000000 10 C 4.894592 2.428198 1.395282 4.080589 0.000000 11 C 4.560764 1.394338 2.423682 4.847219 1.402398 12 H 4.917987 3.898071 1.088809 2.501096 2.158461 13 H 5.973801 3.410866 2.157231 4.777403 1.088313 14 H 5.488067 2.154198 3.408255 5.912718 2.160695 15 S 2.465529 3.670014 4.192249 3.586851 4.850040 16 O 2.797532 4.095343 3.447730 2.012430 4.496991 17 H 2.263157 4.198326 3.343468 1.804968 4.556857 18 H 1.766557 2.685906 4.596575 4.929772 4.845951 19 O 3.606302 3.614982 4.502052 4.526066 4.803642 11 12 13 14 15 11 C 0.000000 12 H 3.411771 0.000000 13 H 2.161020 2.487925 0.000000 14 H 1.089616 4.308269 2.483935 0.000000 15 S 4.629157 4.836342 5.827312 5.500441 0.000000 16 O 4.756051 3.771289 5.390319 5.771511 1.666035 17 H 4.894147 3.596094 5.479796 5.974785 3.136126 18 H 4.062899 5.546516 5.912211 4.755311 2.501992 19 O 4.408699 5.222231 5.676441 5.076718 1.451948 16 17 18 19 16 O 0.000000 17 H 2.067041 0.000000 18 H 3.617869 3.805847 0.000000 19 O 2.757819 4.401140 2.946839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774300 0.8571231 0.7101769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9802739109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 0.000072 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667051045938E-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=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-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 -0.003480966 -0.003193706 -0.005965953 2 6 -0.002645046 -0.002869698 -0.005662535 3 6 -0.002625461 -0.002507740 -0.004803279 4 6 -0.000377637 0.000367119 -0.004066093 5 1 0.000170342 -0.000037604 0.000151682 6 1 0.000143999 -0.000645619 -0.000035483 7 6 0.000132236 -0.000872489 0.000153587 8 6 -0.000510619 -0.000043143 0.000434656 9 1 0.000168530 -0.000030312 -0.000412809 10 6 0.001035575 0.000571729 0.002309642 11 6 0.001640620 0.000715798 0.002174138 12 1 0.000022776 0.000048415 0.000210350 13 1 0.000169423 0.000139350 0.000336871 14 1 0.000269543 0.000128476 0.000348480 15 16 0.000325138 -0.001363058 0.016486382 16 8 -0.000381573 0.003481396 -0.001913025 17 1 0.000306059 0.000246204 -0.000302501 18 1 -0.000215974 -0.000433907 -0.000725287 19 8 0.005853034 0.006298790 0.001281179 ------------------------------------------------------------------- Cartesian Forces: Max 0.016486382 RMS 0.003082405 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 = 0.000001046 at pt 33 Maximum DWI gradient std dev = 0.003709922 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 = 0.26447 NET REACTION COORDINATE UP TO THIS POINT = 4.51196 # 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 -0.832011 -0.626976 1.330398 2 6 0 0.527173 -0.355266 0.806268 3 6 0 0.777347 0.933673 0.290970 4 6 0 -0.365735 1.895434 0.343904 5 1 0 1.274190 -2.379084 0.978417 6 1 0 -1.130996 0.039698 2.154803 7 6 0 1.459125 -1.381393 0.585027 8 6 0 1.941029 1.188443 -0.445586 9 1 0 -0.198441 2.830523 -0.222626 10 6 0 2.829393 0.146202 -0.713950 11 6 0 2.585162 -1.135212 -0.200579 12 1 0 2.127589 2.183665 -0.845819 13 1 0 3.705436 0.323171 -1.335045 14 1 0 3.273496 -1.948541 -0.428578 15 16 0 -1.970360 -0.289796 -0.129272 16 8 0 -1.503854 1.304168 -0.329846 17 1 0 -0.685716 2.143376 1.373166 18 1 0 -0.970600 -1.656641 1.689910 19 8 0 -1.716804 -1.320528 -1.121544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481863 0.000000 3 C 2.471046 1.410490 0.000000 4 C 2.748297 2.465100 1.494799 0.000000 5 H 2.762219 2.164142 3.419619 4.622063 0.000000 6 H 1.101585 2.173492 2.813333 2.703468 3.608228 7 C 2.524683 1.403716 2.431218 3.758437 1.088276 8 C 3.760268 2.439091 1.400564 2.538562 3.898680 9 H 3.842862 3.425549 2.194079 1.106044 5.545371 10 C 4.264157 2.804059 2.416788 3.793114 3.414649 11 C 3.778791 2.420202 2.791075 4.264865 2.157753 12 H 4.625458 3.425915 2.162851 2.777623 4.987465 13 H 5.347503 3.891896 3.404459 4.676036 4.308740 14 H 4.657866 3.406708 3.880163 5.349474 2.482383 15 S 1.881533 2.667806 3.037001 2.752081 4.014872 16 O 2.633837 2.858241 2.393023 1.448741 4.795354 17 H 2.774541 2.834728 2.185196 1.106003 4.944663 18 H 1.099394 2.172032 3.423752 3.846405 2.463174 19 O 2.697387 3.111852 3.646561 3.783562 3.804789 6 7 8 9 10 6 H 0.000000 7 C 3.345508 0.000000 8 C 4.185569 2.810419 0.000000 9 H 3.782926 4.597832 2.706191 0.000000 10 C 4.891398 2.428687 1.395520 4.076120 0.000000 11 C 4.553907 1.394899 2.423697 4.845202 1.401863 12 H 4.921251 3.899206 1.088788 2.493434 2.158975 13 H 5.970802 3.411470 2.157073 4.771221 1.088360 14 H 5.479644 2.154296 3.408287 5.910686 2.160234 15 S 2.455626 3.669219 4.193353 3.589540 4.854850 16 O 2.812719 4.102252 3.448769 2.011307 4.501716 17 H 2.287945 4.200654 3.334598 1.804483 4.549807 18 H 1.766187 2.683298 4.597003 4.938488 4.844454 19 O 3.595530 3.605913 4.486825 4.510510 4.794302 11 12 13 14 15 11 C 0.000000 12 H 3.411840 0.000000 13 H 2.160765 2.488048 0.000000 14 H 1.089629 4.308401 2.483732 0.000000 15 S 4.633852 4.839901 5.834747 5.508088 0.000000 16 O 4.763122 3.771886 5.395320 5.780391 1.672895 17 H 4.891263 3.583323 5.470810 5.972053 3.134957 18 H 4.060699 5.547671 5.910610 4.752425 2.485400 19 O 4.403342 5.209103 5.669921 5.077173 1.453032 16 17 18 19 16 O 0.000000 17 H 2.067334 0.000000 18 H 3.623557 3.823822 0.000000 19 O 2.749756 4.391509 2.928151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848350 0.8585558 0.7100833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1417854345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000343 -0.000172 -0.000073 Rot= 1.000000 -0.000029 0.000078 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680197657628E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-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=2.07D-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=4.37D-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 -0.001445436 -0.003071126 -0.002905601 2 6 -0.001896876 -0.002352272 -0.004608663 3 6 -0.002056555 -0.002048276 -0.004030358 4 6 -0.000180262 0.000249008 -0.003586339 5 1 0.000122307 -0.000045179 0.000072848 6 1 0.000227053 -0.000585356 0.000085109 7 6 0.000189533 -0.000899347 -0.000339477 8 6 -0.000265383 -0.000273500 0.000026064 9 1 0.000116189 -0.000057651 -0.000396330 10 6 0.001317345 0.000469759 0.002179649 11 6 0.001762788 0.000507393 0.002130417 12 1 0.000027158 0.000014648 0.000135986 13 1 0.000211510 0.000115903 0.000358221 14 1 0.000294038 0.000125718 0.000374924 15 16 -0.002250293 -0.000194909 0.012211956 16 8 -0.001538142 0.002185225 -0.001633073 17 1 0.000219186 0.000198512 -0.000287729 18 1 -0.000046298 -0.000387624 -0.000496539 19 8 0.005192138 0.006049073 0.000708935 ------------------------------------------------------------------- Cartesian Forces: Max 0.012211956 RMS 0.002418443 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 = 0.000000394 at pt 33 Maximum DWI gradient std dev = 0.003714895 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 = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 4.77646 # 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 -0.834420 -0.635266 1.324555 2 6 0 0.522686 -0.361318 0.794563 3 6 0 0.772065 0.928231 0.280294 4 6 0 -0.366384 1.895635 0.334012 5 1 0 1.277680 -2.381063 0.979594 6 1 0 -1.123102 0.022430 2.160286 7 6 0 1.459808 -1.383962 0.583581 8 6 0 1.940494 1.187414 -0.445972 9 1 0 -0.195443 2.828147 -0.236217 10 6 0 2.833565 0.147366 -0.707794 11 6 0 2.590481 -1.133958 -0.194655 12 1 0 2.128427 2.183782 -0.842646 13 1 0 3.713427 0.326932 -1.322777 14 1 0 3.284005 -1.944748 -0.415918 15 16 0 -1.973572 -0.289567 -0.117726 16 8 0 -1.507946 1.307878 -0.332786 17 1 0 -0.679281 2.149605 1.364039 18 1 0 -0.970525 -1.669098 1.675938 19 8 0 -1.706433 -1.307845 -1.120655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482456 0.000000 3 C 2.473014 1.410532 0.000000 4 C 2.757842 2.469087 1.494932 0.000000 5 H 2.761842 2.164167 3.419956 4.627080 0.000000 6 H 1.101974 2.172804 2.818954 2.723380 3.596465 7 C 2.524494 1.403037 2.431299 3.762050 1.088212 8 C 3.762589 2.438786 1.399952 2.536068 3.899434 9 H 3.852211 3.427960 2.193749 1.106328 5.548347 10 C 4.265802 2.802855 2.415751 3.792292 3.414822 11 C 3.779768 2.418947 2.790133 4.266260 2.158142 12 H 4.628418 3.425843 2.162666 2.773380 4.988200 13 H 5.349496 3.890714 3.403383 4.674467 4.308946 14 H 4.658907 3.405495 3.879248 5.351287 2.482572 15 S 1.870120 2.658706 3.029847 2.749951 4.018595 16 O 2.641254 2.860175 2.391328 1.446805 4.805241 17 H 2.789468 2.841437 2.184641 1.106056 4.950196 18 H 1.100366 2.171817 3.424991 3.856563 2.458905 19 O 2.681758 3.087547 3.620173 3.764848 3.803653 6 7 8 9 10 6 H 0.000000 7 C 3.336968 0.000000 8 C 4.187528 2.811230 0.000000 9 H 3.804712 4.599325 2.701524 0.000000 10 C 4.888425 2.428955 1.395645 4.072329 0.000000 11 C 4.546832 1.395198 2.423719 4.843695 1.401497 12 H 4.925595 3.899997 1.088770 2.486632 2.159258 13 H 5.967953 3.411769 2.156967 4.766126 1.088397 14 H 5.470759 2.154338 3.408278 5.909262 2.159867 15 S 2.451526 3.671188 4.196323 3.591090 4.862885 16 O 2.831235 4.110146 3.452400 2.010773 4.509561 17 H 2.314273 4.203678 3.326435 1.804256 4.543296 18 H 1.766109 2.679750 4.597412 4.947960 4.842811 19 O 3.588104 3.596567 4.470078 4.491298 4.785360 11 12 13 14 15 11 C 0.000000 12 H 3.411860 0.000000 13 H 2.160525 2.488100 0.000000 14 H 1.089638 4.308389 2.483410 0.000000 15 S 4.642143 4.844519 5.845868 5.520022 0.000000 16 O 4.772710 3.774968 5.404173 5.792174 1.677763 17 H 4.889035 3.571253 5.462325 5.969891 3.133748 18 H 4.057864 5.549006 5.908963 4.748986 2.475165 19 O 4.398998 5.193737 5.664648 5.080036 1.454002 16 17 18 19 16 O 0.000000 17 H 2.067464 0.000000 18 H 3.631279 3.842473 0.000000 19 O 2.739004 4.379807 2.914275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7921822 0.8589663 0.7095920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2460966949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690957443749E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-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=5.78D-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=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-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 -0.000390582 -0.002609309 -0.001276355 2 6 -0.001234808 -0.001904759 -0.003562035 3 6 -0.001594500 -0.001728410 -0.003423319 4 6 -0.000274999 -0.000081420 -0.003264492 5 1 0.000082786 -0.000055624 -0.000002759 6 1 0.000257497 -0.000491942 0.000126477 7 6 0.000291007 -0.000840225 -0.000632303 8 6 -0.000129543 -0.000455436 -0.000253773 9 1 0.000057466 -0.000092632 -0.000386073 10 6 0.001537743 0.000376840 0.002083479 11 6 0.001877846 0.000348822 0.001990454 12 1 0.000014765 -0.000015872 0.000058302 13 1 0.000230598 0.000104330 0.000363970 14 1 0.000291151 0.000114186 0.000364870 15 16 -0.003411673 0.000420791 0.009262247 16 8 -0.002159548 0.001323298 -0.001072219 17 1 0.000172700 0.000156547 -0.000272202 18 1 0.000030651 -0.000309836 -0.000342445 19 8 0.004351442 0.005740651 0.000238177 ------------------------------------------------------------------- Cartesian Forces: Max 0.009262247 RMS 0.002003251 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 = 0.000000084 at pt 32 Maximum DWI gradient std dev = 0.003854321 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 = 0.26489 NET REACTION COORDINATE UP TO THIS POINT = 5.04134 # 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 -0.834804 -0.643159 1.321450 2 6 0 0.519362 -0.367084 0.784022 3 6 0 0.767249 0.922767 0.269610 4 6 0 -0.367432 1.894866 0.323469 5 1 0 1.280476 -2.383613 0.978424 6 1 0 -1.113575 0.006224 2.167066 7 6 0 1.460927 -1.386702 0.581269 8 6 0 1.940208 1.185720 -0.447192 9 1 0 -0.193886 2.824214 -0.251612 10 6 0 2.839029 0.148472 -0.700902 11 6 0 2.596958 -1.132919 -0.188238 12 1 0 2.128773 2.182804 -0.841751 13 1 0 3.723389 0.330986 -1.308569 14 1 0 3.295989 -1.940977 -0.402005 15 16 0 -1.978141 -0.288840 -0.107244 16 8 0 -1.513920 1.310477 -0.334748 17 1 0 -0.673058 2.155460 1.354107 18 1 0 -0.968717 -1.680702 1.664660 19 8 0 -1.696515 -1.293896 -1.120694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482840 0.000000 3 C 2.474887 1.410597 0.000000 4 C 2.766943 2.472839 1.495118 0.000000 5 H 2.760663 2.164134 3.420229 4.631409 0.000000 6 H 1.102033 2.172246 2.824515 2.742726 3.585481 7 C 2.524105 1.402595 2.431453 3.765374 1.088176 8 C 3.764782 2.438420 1.399565 2.534168 3.899714 9 H 3.861085 3.430109 2.193389 1.106582 5.550514 10 C 4.267744 2.802080 2.415305 3.792178 3.414774 11 C 3.781007 2.418304 2.789857 4.268130 2.158346 12 H 4.631231 3.425678 2.162537 2.769780 4.988468 13 H 5.351924 3.889991 3.402884 4.673765 4.308969 14 H 4.660266 3.404916 3.878997 5.353564 2.482700 15 S 1.863847 2.652923 3.024430 2.747448 4.023100 16 O 2.649695 2.863580 2.391505 1.445404 4.814496 17 H 2.803480 2.847823 2.184068 1.106134 4.955868 18 H 1.101009 2.171519 3.426046 3.865879 2.454358 19 O 2.670219 3.065458 3.593977 3.744365 3.802138 6 7 8 9 10 6 H 0.000000 7 C 3.329122 0.000000 8 C 4.189408 2.811547 0.000000 9 H 3.825819 4.600425 2.697642 0.000000 10 C 4.885545 2.428968 1.395755 4.069402 0.000000 11 C 4.540171 1.395389 2.423730 4.842699 1.401209 12 H 4.929837 3.900304 1.088765 2.480810 2.159354 13 H 5.965042 3.411843 2.156913 4.762184 1.088423 14 H 5.462231 2.154414 3.408287 5.908375 2.159618 15 S 2.450923 3.675125 4.200399 3.591033 4.873274 16 O 2.849635 4.118686 3.458208 2.010174 4.520231 17 H 2.339695 4.206909 3.318770 1.804209 4.537160 18 H 1.766102 2.676442 4.597623 4.956484 4.841559 19 O 3.583224 3.588137 4.452848 4.469007 4.777846 11 12 13 14 15 11 C 0.000000 12 H 3.411788 0.000000 13 H 2.160326 2.487961 0.000000 14 H 1.089632 4.308287 2.483213 0.000000 15 S 4.653016 4.849254 5.859592 5.534698 0.000000 16 O 4.784450 3.779843 5.416376 5.806178 1.680796 17 H 4.887256 3.559887 5.454108 5.968087 3.132634 18 H 4.055531 5.550065 5.907862 4.746215 2.468979 19 O 4.396510 5.176686 5.661351 5.085305 1.454830 16 17 18 19 16 O 0.000000 17 H 2.067190 0.000000 18 H 3.638960 3.860052 0.000000 19 O 2.726502 4.366940 2.904738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998315 0.8584806 0.7087761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3110234855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000476 -0.000236 -0.000029 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700158087638E-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=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-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=1.57D-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 0.000061549 -0.002051753 -0.000592811 2 6 -0.000760585 -0.001562395 -0.002743630 3 6 -0.001237587 -0.001505370 -0.002954028 4 6 -0.000342763 -0.000330850 -0.002971726 5 1 0.000059070 -0.000061896 -0.000051568 6 1 0.000245992 -0.000384498 0.000116594 7 6 0.000392135 -0.000751175 -0.000732767 8 6 -0.000047252 -0.000575263 -0.000440504 9 1 0.000016774 -0.000117743 -0.000369962 10 6 0.001661679 0.000318115 0.001992940 11 6 0.001912077 0.000251248 0.001836272 12 1 -0.000000263 -0.000037785 -0.000004971 13 1 0.000233204 0.000097564 0.000358899 14 1 0.000273121 0.000100170 0.000337591 15 16 -0.003635844 0.000556937 0.007328609 16 8 -0.002495132 0.000794166 -0.000483292 17 1 0.000151526 0.000126705 -0.000255109 18 1 0.000050437 -0.000232957 -0.000240049 19 8 0.003461862 0.005366778 -0.000130488 ------------------------------------------------------------------- Cartesian Forces: Max 0.007328609 RMS 0.001719484 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 = 0.004223302 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 = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 5.30661 # 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 -0.834114 -0.650123 1.319593 2 6 0 0.517063 -0.372546 0.774597 3 6 0 0.762938 0.917274 0.258963 4 6 0 -0.368739 1.893277 0.312510 5 1 0 1.282874 -2.386571 0.975534 6 1 0 -1.103517 -0.007801 2.173528 7 6 0 1.462527 -1.389471 0.578528 8 6 0 1.940128 1.183469 -0.449157 9 1 0 -0.193481 2.818945 -0.268416 10 6 0 2.845569 0.149550 -0.693391 11 6 0 2.604337 -1.132016 -0.181447 12 1 0 2.128536 2.180835 -0.843114 13 1 0 3.734847 0.335320 -1.292870 14 1 0 3.308817 -1.937331 -0.387448 15 16 0 -1.983331 -0.288024 -0.097579 16 8 0 -1.521416 1.312288 -0.335350 17 1 0 -0.666527 2.161135 1.343705 18 1 0 -0.966336 -1.690682 1.655661 19 8 0 -1.687693 -1.279129 -1.121701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483155 0.000000 3 C 2.476337 1.410662 0.000000 4 C 2.774829 2.476313 1.495374 0.000000 5 H 2.759577 2.164056 3.420409 4.635141 0.000000 6 H 1.101980 2.171710 2.829307 2.759961 3.576115 7 C 2.523960 1.402313 2.431588 3.768387 1.088162 8 C 3.766558 2.438005 1.399311 2.532752 3.899604 9 H 3.868671 3.431962 2.192993 1.106820 5.551975 10 C 4.269854 2.801698 2.415312 3.792651 3.414563 11 C 3.782629 2.418166 2.790036 4.270313 2.158420 12 H 4.633456 3.425432 2.162410 2.766684 4.988368 13 H 5.354574 3.889682 3.402807 4.673745 4.308888 14 H 4.662056 3.404819 3.879190 5.356111 2.482736 15 S 1.860159 2.649492 3.020242 2.744659 4.027849 16 O 2.657494 2.868108 2.393223 1.444277 4.823278 17 H 2.816352 2.853824 2.183398 1.106250 4.961587 18 H 1.101448 2.171228 3.426746 3.873750 2.450670 19 O 2.661609 3.046111 3.568756 3.723005 3.801196 6 7 8 9 10 6 H 0.000000 7 C 3.322291 0.000000 8 C 4.190629 2.811452 0.000000 9 H 3.844704 4.601135 2.694390 0.000000 10 C 4.882547 2.428821 1.395873 4.067198 0.000000 11 C 4.534087 1.395555 2.423699 4.842049 1.400961 12 H 4.933195 3.900220 1.088778 2.475727 2.159322 13 H 5.961829 3.411814 2.156901 4.759166 1.088439 14 H 5.454390 2.154541 3.408300 5.907827 2.159461 15 S 2.451637 3.680251 4.205049 3.589708 4.885155 16 O 2.865614 4.127783 3.465810 2.009454 4.533289 17 H 2.363017 4.210127 3.311319 1.804278 4.531121 18 H 1.766095 2.674009 4.597667 4.963478 4.840984 19 O 3.579954 3.581458 4.435966 4.444657 4.772320 11 12 13 14 15 11 C 0.000000 12 H 3.411623 0.000000 13 H 2.160183 2.487658 0.000000 14 H 1.089615 4.308130 2.483190 0.000000 15 S 4.665411 4.853714 5.874933 5.550772 0.000000 16 O 4.797932 3.786073 5.431354 5.821846 1.682527 17 H 4.885641 3.548935 5.445844 5.966379 3.132036 18 H 4.054230 5.550743 5.907592 4.744688 2.464869 19 O 4.396276 5.158737 5.660360 5.092884 1.455513 16 17 18 19 16 O 0.000000 17 H 2.066544 0.000000 18 H 3.645554 3.876041 0.000000 19 O 2.713197 4.353898 2.898874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078811 0.8573018 0.7076975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3495224692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000042 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708205797346E-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=9.12D-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=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239640 -0.001558913 -0.000346717 2 6 -0.000449437 -0.001304120 -0.002179508 3 6 -0.000966712 -0.001329145 -0.002597476 4 6 -0.000343561 -0.000454330 -0.002691777 5 1 0.000048121 -0.000060804 -0.000071342 6 1 0.000218738 -0.000285297 0.000088894 7 6 0.000466998 -0.000654768 -0.000701822 8 6 0.000014509 -0.000631602 -0.000556715 9 1 -0.000007069 -0.000131619 -0.000349387 10 6 0.001686442 0.000281044 0.001888738 11 6 0.001866447 0.000199450 0.001705364 12 1 -0.000009733 -0.000051419 -0.000047772 13 1 0.000224281 0.000090809 0.000345943 14 1 0.000249827 0.000087733 0.000308887 15 16 -0.003427028 0.000429771 0.005967971 16 8 -0.002621202 0.000506763 0.000062166 17 1 0.000145655 0.000109135 -0.000238547 18 1 0.000049684 -0.000171071 -0.000167385 19 8 0.002614400 0.004928383 -0.000419514 ------------------------------------------------------------------- Cartesian Forces: Max 0.005967971 RMS 0.001497442 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 = 0.004552532 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 5.57204 # 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 -0.832842 -0.656102 1.318164 2 6 0 0.515549 -0.377732 0.765944 3 6 0 0.759094 0.911775 0.248267 4 6 0 -0.370087 1.891167 0.301291 5 1 0 1.285209 -2.389685 0.971839 6 1 0 -1.093456 -0.019364 2.178916 7 6 0 1.464591 -1.392178 0.575744 8 6 0 1.940263 1.180814 -0.451757 9 1 0 -0.193865 2.812645 -0.286393 10 6 0 2.852912 0.150615 -0.685390 11 6 0 2.612371 -1.131163 -0.174263 12 1 0 2.127912 2.178095 -0.846361 13 1 0 3.747353 0.339833 -1.276061 14 1 0 3.322152 -1.933774 -0.372360 15 16 0 -1.988714 -0.287397 -0.088585 16 8 0 -1.530080 1.313643 -0.334359 17 1 0 -0.659217 2.166967 1.333019 18 1 0 -0.963815 -1.698950 1.648604 19 8 0 -1.680342 -1.263930 -1.123679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483440 0.000000 3 C 2.477333 1.410721 0.000000 4 C 2.781502 2.479548 1.495684 0.000000 5 H 2.758875 2.163961 3.420526 4.638463 0.000000 6 H 1.101929 2.171132 2.833085 2.774683 3.568403 7 C 2.524122 1.402126 2.431701 3.771170 1.088159 8 C 3.767889 2.437555 1.399134 2.531679 3.899255 9 H 3.874933 3.433539 2.192555 1.107045 5.552932 10 C 4.271979 2.801569 2.415607 3.793519 3.414268 11 C 3.784510 2.418329 2.790478 4.272668 2.158423 12 H 4.635073 3.425127 2.162276 2.763952 4.988047 13 H 5.357246 3.889633 3.402997 4.674184 4.308768 14 H 4.664149 3.404999 3.879638 5.358788 2.482713 15 S 1.857668 2.647587 3.016941 2.741915 4.032703 16 O 2.663996 2.873328 2.396095 1.443318 4.831837 17 H 2.828442 2.859570 2.182613 1.106401 4.967326 18 H 1.101760 2.170995 3.427133 3.880296 2.448108 19 O 2.655242 3.029515 3.544965 3.701614 3.801711 6 7 8 9 10 6 H 0.000000 7 C 3.316381 0.000000 8 C 4.190981 2.811105 0.000000 9 H 3.860996 4.601554 2.691602 0.000000 10 C 4.879238 2.428602 1.396003 4.065521 0.000000 11 C 4.528433 1.395722 2.423628 4.841608 1.400738 12 H 4.935417 3.899901 1.088804 2.471207 2.159216 13 H 5.958131 3.411752 2.156919 4.756831 1.088449 14 H 5.447161 2.154706 3.408310 5.907475 2.159363 15 S 2.452527 3.686081 4.210035 3.587600 4.897896 16 O 2.878212 4.137368 3.474867 2.008675 4.548239 17 H 2.384146 4.213257 3.303819 1.804424 4.524898 18 H 1.766082 2.672506 4.597632 4.969057 4.841056 19 O 3.577781 3.577022 4.420071 4.419177 4.769007 11 12 13 14 15 11 C 0.000000 12 H 3.411394 0.000000 13 H 2.160087 2.487255 0.000000 14 H 1.089593 4.307940 2.483297 0.000000 15 S 4.678598 4.857930 5.891179 5.567440 0.000000 16 O 4.812755 3.793458 5.448523 5.838777 1.683473 17 H 4.883938 3.538065 5.437240 5.964536 3.132478 18 H 4.053928 5.551134 5.908080 4.744359 2.461854 19 O 4.398455 5.140743 5.661727 5.102755 1.456068 16 17 18 19 16 O 0.000000 17 H 2.065602 0.000000 18 H 3.650824 3.890718 0.000000 19 O 2.699906 4.341557 2.896240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162130 0.8555980 0.7063952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3673788114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000506 -0.000203 -0.000064 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715316186247E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-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=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-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=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-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 0.000308175 -0.001182235 -0.000273974 2 6 -0.000252609 -0.001099729 -0.001803022 3 6 -0.000760118 -0.001174644 -0.002323786 4 6 -0.000298265 -0.000482651 -0.002427926 5 1 0.000044559 -0.000054102 -0.000070189 6 1 0.000189650 -0.000205857 0.000060089 7 6 0.000514049 -0.000556008 -0.000599450 8 6 0.000068794 -0.000638938 -0.000620784 9 1 -0.000020627 -0.000137658 -0.000326949 10 6 0.001633215 0.000251977 0.001764325 11 6 0.001769978 0.000174474 0.001602883 12 1 -0.000012316 -0.000058536 -0.000072500 13 1 0.000207726 0.000082617 0.000326549 14 1 0.000225946 0.000078389 0.000284921 15 16 -0.003066145 0.000216286 0.004912395 16 8 -0.002600764 0.000364109 0.000542416 17 1 0.000147669 0.000099917 -0.000224217 18 1 0.000045341 -0.000125665 -0.000115380 19 8 0.001855743 0.004448255 -0.000635401 ------------------------------------------------------------------- Cartesian Forces: Max 0.004912395 RMS 0.001311310 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 = 0.005017766 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 = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 5.83753 # 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 -0.831212 -0.661262 1.316756 2 6 0 0.514610 -0.382652 0.757746 3 6 0 0.755668 0.906314 0.237429 4 6 0 -0.371291 1.888805 0.289912 5 1 0 1.287729 -2.392707 0.968151 6 1 0 -1.083615 -0.028703 2.183011 7 6 0 1.467086 -1.394740 0.573207 8 6 0 1.940639 1.177892 -0.454895 9 1 0 -0.194785 2.805570 -0.305412 10 6 0 2.860797 0.151658 -0.677046 11 6 0 2.620872 -1.130295 -0.166624 12 1 0 2.127171 2.174800 -0.851057 13 1 0 3.760502 0.344387 -1.258523 14 1 0 3.335829 -1.930231 -0.356634 15 16 0 -1.994070 -0.287083 -0.080227 16 8 0 -1.539600 1.314782 -0.331626 17 1 0 -0.650795 2.173256 1.322136 18 1 0 -0.961208 -1.705757 1.643105 19 8 0 -1.674668 -1.248629 -1.126572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483695 0.000000 3 C 2.477988 1.410770 0.000000 4 C 2.787252 2.482581 1.496022 0.000000 5 H 2.758503 2.163864 3.420611 4.641520 0.000000 6 H 1.101924 2.170479 2.835931 2.787125 3.561976 7 C 2.524486 1.401995 2.431812 3.773799 1.088158 8 C 3.768871 2.437079 1.399008 2.530840 3.898786 9 H 3.880127 3.434866 2.192079 1.107259 5.553548 10 C 4.273992 2.801555 2.416058 3.794612 3.413943 11 C 3.786462 2.418630 2.791061 4.275094 2.158395 12 H 4.636236 3.424786 2.162147 2.761506 4.987614 13 H 5.359778 3.889697 3.403331 4.674889 4.308639 14 H 4.666341 3.405308 3.880223 5.361511 2.482670 15 S 1.855750 2.646659 3.014326 2.739508 4.037692 16 O 2.669030 2.878852 2.399776 1.442483 4.840318 17 H 2.840259 2.865200 2.181712 1.106581 4.973047 18 H 1.101986 2.170831 3.427317 3.885873 2.446463 19 O 2.650711 3.015544 3.522898 3.680857 3.804284 6 7 8 9 10 6 H 0.000000 7 C 3.311133 0.000000 8 C 4.190528 2.810638 0.000000 9 H 3.874967 4.601782 2.689184 0.000000 10 C 4.875534 2.428355 1.396137 4.064227 0.000000 11 C 4.522998 1.395888 2.423540 4.841303 1.400534 12 H 4.936611 3.899469 1.088836 2.467200 2.159072 13 H 5.953891 3.411679 2.156954 4.755012 1.088453 14 H 5.440320 2.154890 3.408320 5.907256 2.159301 15 S 2.453148 3.692355 4.215265 3.585058 4.911050 16 O 2.887260 4.147336 3.485110 2.007901 4.564610 17 H 2.403552 4.216268 3.296076 1.804627 4.518281 18 H 1.766067 2.671709 4.597581 4.973549 4.841571 19 O 3.576437 3.575082 4.405632 4.393277 4.767946 11 12 13 14 15 11 C 0.000000 12 H 3.411135 0.000000 13 H 2.160020 2.486807 0.000000 14 H 1.089571 4.307736 2.483474 0.000000 15 S 4.692138 4.862064 5.907811 5.584278 0.000000 16 O 4.828577 3.801926 5.467347 5.856666 1.683958 17 H 4.881973 3.527019 5.428085 5.962386 3.134370 18 H 4.054328 5.551364 5.909068 4.744878 2.459535 19 O 4.403086 5.123451 5.665349 5.114925 1.456512 16 17 18 19 16 O 0.000000 17 H 2.064433 0.000000 18 H 3.654826 3.904628 0.000000 19 O 2.687239 4.330564 2.896395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246511 0.8534914 0.7048950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3668040671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000100 0.000075 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721634026187E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-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 0.000331324 -0.000916906 -0.000270587 2 6 -0.000128517 -0.000929917 -0.001542149 3 6 -0.000599617 -0.001033753 -0.002102072 4 6 -0.000232711 -0.000455962 -0.002184644 5 1 0.000044468 -0.000044580 -0.000057258 6 1 0.000162849 -0.000148308 0.000035618 7 6 0.000540628 -0.000457044 -0.000466409 8 6 0.000116986 -0.000616460 -0.000648524 9 1 -0.000028881 -0.000139411 -0.000304019 10 6 0.001530616 0.000224725 0.001621864 11 6 0.001649275 0.000164020 0.001520960 12 1 -0.000010170 -0.000061080 -0.000084578 13 1 0.000187056 0.000073334 0.000302013 14 1 0.000203115 0.000071943 0.000265923 15 16 -0.002679230 0.000016210 0.004040450 16 8 -0.002487390 0.000297884 0.000947196 17 1 0.000152262 0.000094989 -0.000213027 18 1 0.000041991 -0.000094146 -0.000080617 19 8 0.001205946 0.003954460 -0.000780138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004040450 RMS 0.001152294 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 = 0.005768732 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 = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 6.10305 # 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 -0.829337 -0.665838 1.315133 2 6 0 0.514098 -0.387296 0.749802 3 6 0 0.752625 0.900938 0.226415 4 6 0 -0.372227 1.886385 0.278442 5 1 0 1.290601 -2.395435 0.965064 6 1 0 -1.074118 -0.036311 2.185833 7 6 0 1.469992 -1.397079 0.571125 8 6 0 1.941276 1.174807 -0.458484 9 1 0 -0.196093 2.797893 -0.325382 10 6 0 2.869000 0.152662 -0.668522 11 6 0 2.629705 -1.129361 -0.158481 12 1 0 2.126527 2.171118 -0.856837 13 1 0 3.773937 0.348851 -1.240650 14 1 0 3.349754 -1.926633 -0.340148 15 16 0 -1.999290 -0.287096 -0.072523 16 8 0 -1.549714 1.315848 -0.327081 17 1 0 -0.641090 2.180203 1.311086 18 1 0 -0.958469 -1.711485 1.638679 19 8 0 -1.670762 -1.233505 -1.130270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483915 0.000000 3 C 2.478446 1.410807 0.000000 4 C 2.792404 2.485433 1.496364 0.000000 5 H 2.758295 2.163773 3.420686 4.644397 0.000000 6 H 1.101971 2.169748 2.838087 2.797775 3.556352 7 C 2.524911 1.401898 2.431937 3.776316 1.088156 8 C 3.769614 2.436588 1.398922 2.530158 3.898268 9 H 3.884549 3.435960 2.191571 1.107463 5.553932 10 C 4.275807 2.801564 2.416583 3.795799 3.413612 11 C 3.788320 2.418973 2.791718 4.277525 2.158356 12 H 4.637122 3.424426 2.162036 2.759293 4.987133 13 H 5.362066 3.889776 3.403734 4.675716 4.308507 14 H 4.668444 3.405656 3.880880 5.364225 2.482633 15 S 1.854137 2.646390 3.012279 2.737614 4.042903 16 O 2.672618 2.884389 2.404012 1.441751 4.848778 17 H 2.852262 2.870810 2.180704 1.106783 4.978717 18 H 1.102150 2.170722 3.427402 3.890834 2.445376 19 O 2.647686 3.004057 3.502749 3.661199 3.809223 6 7 8 9 10 6 H 0.000000 7 C 3.306277 0.000000 8 C 4.189489 2.810125 0.000000 9 H 3.887137 4.601885 2.687094 0.000000 10 C 4.871471 2.428095 1.396270 4.063224 0.000000 11 C 4.517618 1.396042 2.423454 4.841107 1.400352 12 H 4.937074 3.898991 1.088869 2.463708 2.158910 13 H 5.949182 3.411592 2.156996 4.753594 1.088453 14 H 5.433649 2.155076 3.408335 5.907148 2.159264 15 S 2.453367 3.698954 4.220686 3.582263 4.924313 16 O 2.892967 4.157567 3.496308 2.007174 4.581988 17 H 2.421906 4.219141 3.287980 1.804879 4.511154 18 H 1.766058 2.671319 4.597532 4.977272 4.842287 19 O 3.575724 3.575729 4.392959 4.367455 4.769079 11 12 13 14 15 11 C 0.000000 12 H 3.410872 0.000000 13 H 2.159969 2.486348 0.000000 14 H 1.089549 4.307530 2.483680 0.000000 15 S 4.705784 4.866244 5.924449 5.601070 0.000000 16 O 4.845102 3.811413 5.487344 5.875257 1.684146 17 H 4.879646 3.515633 5.418272 5.959825 3.137936 18 H 4.055077 5.551522 5.910261 4.745823 2.457724 19 O 4.410129 5.107409 5.671048 5.129357 1.456863 16 17 18 19 16 O 0.000000 17 H 2.063079 0.000000 18 H 3.657667 3.918326 0.000000 19 O 2.675625 4.321324 2.898777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330411 0.8510713 0.7032183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3489446477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000539 -0.000146 -0.000082 Rot= 1.000000 0.000127 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727273103662E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332241 -0.000740347 -0.000296998 2 6 -0.000048201 -0.000786193 -0.001346747 3 6 -0.000472840 -0.000905837 -0.001909006 4 6 -0.000165144 -0.000404417 -0.001964050 5 1 0.000045748 -0.000034274 -0.000039360 6 1 0.000138941 -0.000109940 0.000016529 7 6 0.000554333 -0.000361399 -0.000326817 8 6 0.000156095 -0.000579497 -0.000652387 9 1 -0.000034486 -0.000139317 -0.000281047 10 6 0.001402799 0.000198461 0.001468123 11 6 0.001521706 0.000161557 0.001449709 12 1 -0.000006037 -0.000060788 -0.000089001 13 1 0.000165107 0.000063875 0.000273980 14 1 0.000181849 0.000067688 0.000250155 15 16 -0.002319409 -0.000129331 0.003303160 16 8 -0.002318721 0.000269922 0.001269650 17 1 0.000156109 0.000091551 -0.000205099 18 1 0.000039798 -0.000073333 -0.000060135 19 8 0.000670112 0.003471617 -0.000860661 ------------------------------------------------------------------- Cartesian Forces: Max 0.003471617 RMS 0.001016567 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 = 0.006827891 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 = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 6.36859 # 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 -0.827294 -0.670068 1.313144 2 6 0 0.513920 -0.391657 0.742023 3 6 0 0.749939 0.895686 0.215258 4 6 0 -0.372828 1.884025 0.266938 5 1 0 1.293934 -2.397727 0.962972 6 1 0 -1.065064 -0.042765 2.187504 7 6 0 1.473299 -1.399128 0.569642 8 6 0 1.942171 1.171626 -0.462456 9 1 0 -0.197706 2.789722 -0.346206 10 6 0 2.877346 0.153614 -0.659978 11 6 0 2.638776 -1.128322 -0.149821 12 1 0 2.126090 2.167163 -0.863441 13 1 0 3.787360 0.353132 -1.222821 14 1 0 3.363858 -1.922922 -0.322848 15 16 0 -2.004331 -0.287382 -0.065502 16 8 0 -1.560190 1.316929 -0.320749 17 1 0 -0.630085 2.187907 1.299858 18 1 0 -0.955559 -1.716531 1.634793 19 8 0 -1.668623 -1.218786 -1.134629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484098 0.000000 3 C 2.478831 1.410828 0.000000 4 C 2.797226 2.488123 1.496694 0.000000 5 H 2.758086 2.163691 3.420756 4.647145 0.000000 6 H 1.102066 2.168946 2.839838 2.807184 3.551084 7 C 2.525282 1.401828 2.432078 3.778744 1.088155 8 C 3.770215 2.436088 1.398876 2.529574 3.897735 9 H 3.888440 3.436834 2.191038 1.107655 5.554149 10 C 4.277385 2.801555 2.417140 3.796989 3.413283 11 C 3.789975 2.419314 2.792417 4.279916 2.158309 12 H 4.637874 3.424057 2.161952 2.757266 4.986631 13 H 5.364055 3.889824 3.404168 4.676556 4.308374 14 H 4.670318 3.406005 3.881582 5.366890 2.482611 15 S 1.852708 2.646613 3.010727 2.736298 4.048440 16 O 2.674864 2.889754 2.408619 1.441111 4.857224 17 H 2.864801 2.876469 2.179601 1.107001 4.984313 18 H 1.102269 2.170645 3.427460 3.895460 2.444502 19 O 2.645849 2.994906 3.484628 3.642926 3.816618 6 7 8 9 10 6 H 0.000000 7 C 3.301588 0.000000 8 C 4.188137 2.809599 0.000000 9 H 3.898074 4.601902 2.685297 0.000000 10 C 4.867167 2.427823 1.396394 4.062445 0.000000 11 C 4.512201 1.396174 2.423378 4.840999 1.400191 12 H 4.937156 3.898499 1.088902 2.460720 2.158740 13 H 5.944162 3.411483 2.157038 4.752491 1.088451 14 H 5.426988 2.155252 3.408360 5.907140 2.159248 15 S 2.453180 3.705846 4.226246 3.579282 4.937474 16 O 2.895729 4.167951 3.508236 2.006522 4.600011 17 H 2.439880 4.221878 3.279493 1.805176 4.503485 18 H 1.766062 2.671075 4.597472 4.980464 4.842993 19 O 3.575454 3.578930 4.382205 4.342044 4.772276 11 12 13 14 15 11 C 0.000000 12 H 3.410619 0.000000 13 H 2.159926 2.485896 0.000000 14 H 1.089528 4.307331 2.483894 0.000000 15 S 4.719400 4.870511 5.940819 5.617710 0.000000 16 O 4.862076 3.821789 5.508078 5.894309 1.684110 17 H 4.876925 3.503826 5.407784 5.956817 3.143217 18 H 4.055871 5.551650 5.911408 4.746822 2.456297 19 O 4.419471 5.092941 5.678596 5.145936 1.457136 16 17 18 19 16 O 0.000000 17 H 2.061568 0.000000 18 H 3.659454 3.932270 0.000000 19 O 2.665335 4.314029 2.902742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8412687 0.8484064 0.7013862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3148702577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732328675092E-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=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-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 0.000320336 -0.000628383 -0.000334517 2 6 0.000005999 -0.000665591 -0.001187972 3 6 -0.000372310 -0.000792566 -0.001731322 4 6 -0.000105703 -0.000346555 -0.001765993 5 1 0.000047429 -0.000024380 -0.000020688 6 1 0.000117824 -0.000086326 0.000002533 7 6 0.000560250 -0.000273138 -0.000194354 8 6 0.000183228 -0.000537540 -0.000641144 9 1 -0.000038606 -0.000138640 -0.000258098 10 6 0.001266022 0.000174533 0.001311006 11 6 0.001396836 0.000163733 0.001381631 12 1 -0.000001935 -0.000058962 -0.000089180 13 1 0.000143793 0.000055075 0.000244256 14 1 0.000162339 0.000064996 0.000235941 15 16 -0.002006280 -0.000213072 0.002680680 16 8 -0.002118663 0.000260129 0.001506642 17 1 0.000157460 0.000087989 -0.000199914 18 1 0.000038022 -0.000060384 -0.000050396 19 8 0.000243959 0.003019082 -0.000889114 ------------------------------------------------------------------- Cartesian Forces: Max 0.003019082 RMS 0.000901244 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 = 0.008176460 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.63414 # 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 -0.825145 -0.674160 1.310692 2 6 0 0.514014 -0.395741 0.734393 3 6 0 0.747585 0.890575 0.204034 4 6 0 -0.373074 1.881784 0.255444 5 1 0 1.297804 -2.399504 0.962100 6 1 0 -1.056527 -0.048621 2.188190 7 6 0 1.477005 -1.400846 0.568850 8 6 0 1.943286 1.168390 -0.466752 9 1 0 -0.199564 2.781126 -0.367759 10 6 0 2.885693 0.154515 -0.651557 11 6 0 2.648016 -1.127144 -0.140667 12 1 0 2.125873 2.163010 -0.870696 13 1 0 3.800532 0.357183 -1.205372 14 1 0 3.378078 -1.919046 -0.304758 15 16 0 -2.009186 -0.287854 -0.059171 16 8 0 -1.570816 1.318071 -0.312750 17 1 0 -0.617878 2.196378 1.288428 18 1 0 -0.952476 -1.721258 1.630948 19 8 0 -1.668176 -1.204628 -1.139492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484245 0.000000 3 C 2.479227 1.410832 0.000000 4 C 2.801922 2.490671 1.497002 0.000000 5 H 2.757760 2.163618 3.420822 4.649798 0.000000 6 H 1.102198 2.168091 2.841441 2.815862 3.545818 7 C 2.525529 1.401782 2.432232 3.781095 1.088153 8 C 3.770743 2.435585 1.398870 2.529036 3.897195 9 H 3.891985 3.437502 2.190484 1.107837 5.554238 10 C 4.278720 2.801518 2.417712 3.798115 3.412960 11 C 3.791370 2.419638 2.793143 4.282236 2.158255 12 H 4.638587 3.423684 2.161901 2.755362 4.986118 13 H 5.365737 3.889831 3.404618 4.677327 4.308237 14 H 4.671885 3.406341 3.882311 5.369477 2.482601 15 S 1.851407 2.647248 3.009611 2.735539 4.054410 16 O 2.675925 2.894853 2.413462 1.440556 4.865654 17 H 2.878097 2.882225 2.178422 1.107228 4.989836 18 H 1.102357 2.170575 3.427530 3.899952 2.443591 19 O 2.644900 2.987925 3.468550 3.626166 3.826415 6 7 8 9 10 6 H 0.000000 7 C 3.296902 0.000000 8 C 4.186731 2.809068 0.000000 9 H 3.908290 4.601848 2.683752 0.000000 10 C 4.862770 2.427538 1.396506 4.061828 0.000000 11 C 4.506709 1.396278 2.423315 4.840957 1.400053 12 H 4.937182 3.897998 1.088934 2.458185 2.158565 13 H 5.939021 3.411350 2.157077 4.751617 1.088446 14 H 5.420240 2.155412 3.408391 5.907209 2.159251 15 S 2.452636 3.713043 4.231880 3.576114 4.950400 16 O 2.896039 4.178390 3.520658 2.005963 4.618347 17 H 2.458049 4.224494 3.270624 1.805512 4.495305 18 H 1.766086 2.670786 4.597374 4.983289 4.843542 19 O 3.575462 3.584564 4.373381 4.317248 4.777351 11 12 13 14 15 11 C 0.000000 12 H 3.410380 0.000000 13 H 2.159889 2.485458 0.000000 14 H 1.089507 4.307144 2.484108 0.000000 15 S 4.732925 4.874835 5.956734 5.634156 0.000000 16 O 4.879266 3.832849 5.529147 5.913590 1.683884 17 H 4.873826 3.491576 5.396668 5.953371 3.150106 18 H 4.056493 5.551756 5.912336 4.747607 2.455155 19 O 4.430933 5.080162 5.687739 5.164480 1.457345 16 17 18 19 16 O 0.000000 17 H 2.059923 0.000000 18 H 3.660304 3.946790 0.000000 19 O 2.656501 4.308685 2.907656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492581 0.8455522 0.6994223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2659206458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000569 -0.000109 -0.000098 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736880719637E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=5.66D-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=2.12D-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=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-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 0.000300702 -0.000560384 -0.000372003 2 6 0.000044027 -0.000566781 -0.001051070 3 6 -0.000293322 -0.000694979 -0.001563520 4 6 -0.000058650 -0.000292381 -0.001588943 5 1 0.000049051 -0.000015489 -0.000003555 6 1 0.000099388 -0.000073042 -0.000007088 7 6 0.000560570 -0.000195377 -0.000076434 8 6 0.000197267 -0.000495550 -0.000620402 9 1 -0.000041696 -0.000137801 -0.000235204 10 6 0.001130039 0.000154225 0.001157442 11 6 0.001279045 0.000168845 0.001312394 12 1 0.000001081 -0.000056408 -0.000087097 13 1 0.000124141 0.000047446 0.000214516 14 1 0.000144649 0.000063387 0.000222214 15 16 -0.001742582 -0.000244051 0.002162530 16 8 -0.001902545 0.000257228 0.001659988 17 1 0.000155651 0.000083504 -0.000196564 18 1 0.000036076 -0.000052899 -0.000047696 19 8 -0.000082892 0.002610506 -0.000879507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610506 RMS 0.000803296 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 = 0.009785721 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.89971 # 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 -0.822942 -0.678285 1.307733 2 6 0 0.514338 -0.399580 0.726930 3 6 0 0.745529 0.885602 0.192839 4 6 0 -0.372981 1.879676 0.243998 5 1 0 1.302262 -2.400736 0.962546 6 1 0 -1.048549 -0.054352 2.188074 7 6 0 1.481110 -1.402215 0.568788 8 6 0 1.944566 1.165121 -0.471321 9 1 0 -0.201626 2.772143 -0.389897 10 6 0 2.893936 0.155375 -0.643375 11 6 0 2.657373 -1.125798 -0.131067 12 1 0 2.125818 2.158706 -0.878484 13 1 0 3.813279 0.361002 -1.188562 14 1 0 3.392368 -1.914956 -0.285957 15 16 0 -2.013868 -0.288420 -0.053509 16 8 0 -1.581399 1.319294 -0.303283 17 1 0 -0.604649 2.205560 1.276760 18 1 0 -0.949252 -1.725962 1.626739 19 8 0 -1.669292 -1.191110 -1.144716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484361 0.000000 3 C 2.479684 1.410814 0.000000 4 C 2.806628 2.493104 1.497285 0.000000 5 H 2.757260 2.163553 3.420880 4.652384 0.000000 6 H 1.102357 2.167196 2.843096 2.824233 3.540303 7 C 2.525622 1.401760 2.432390 3.783378 1.088153 8 C 3.771245 2.435087 1.398903 2.528496 3.896649 9 H 3.895310 3.437985 2.189914 1.108009 5.554229 10 C 4.279836 2.801463 2.418292 3.799130 3.412640 11 C 3.792494 2.419948 2.793885 4.284459 2.158190 12 H 4.639316 3.423310 2.161880 2.753510 4.985595 13 H 5.367136 3.889808 3.405079 4.677966 4.308094 14 H 4.673120 3.406665 3.883057 5.371959 2.482597 15 S 1.850211 2.648258 3.008868 2.735263 4.060907 16 O 2.675995 2.899652 2.418433 1.440076 4.874058 17 H 2.892261 2.888114 2.177190 1.107460 4.995298 18 H 1.102427 2.170493 3.427626 3.904444 2.442496 19 O 2.644580 2.982922 3.454438 3.610911 3.838474 6 7 8 9 10 6 H 0.000000 7 C 3.292111 0.000000 8 C 4.185480 2.808529 0.000000 9 H 3.918200 4.601733 2.682405 0.000000 10 C 4.858423 2.427242 1.396600 4.061309 0.000000 11 C 4.501141 1.396352 2.423258 4.840952 1.399937 12 H 4.937410 3.897487 1.088965 2.456017 2.158383 13 H 5.933933 3.411191 2.157111 4.750888 1.088441 14 H 5.413356 2.155552 3.408426 5.907326 2.159271 15 S 2.451800 3.720573 4.237518 3.572734 4.963007 16 O 2.894424 4.188803 3.533332 2.005504 4.636700 17 H 2.476842 4.227015 3.261411 1.805876 4.486677 18 H 1.766136 2.670343 4.597217 4.985851 4.843856 19 O 3.575616 3.592450 4.366378 4.293154 4.784079 11 12 13 14 15 11 C 0.000000 12 H 3.410154 0.000000 13 H 2.159858 2.485038 0.000000 14 H 1.089486 4.306967 2.484320 0.000000 15 S 4.746337 4.879141 5.972080 5.650403 0.000000 16 O 4.896460 3.844337 5.550188 5.932877 1.683497 17 H 4.870391 3.478897 5.385006 5.949528 3.158394 18 H 4.056824 5.551833 5.912955 4.748031 2.454214 19 O 4.444298 5.069025 5.698206 5.184769 1.457503 16 17 18 19 16 O 0.000000 17 H 2.058166 0.000000 18 H 3.660352 3.962083 0.000000 19 O 2.649125 4.305158 2.912986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569691 0.8425559 0.6973532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2037984974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000577 -0.000101 -0.000110 Rot= 1.000000 0.000186 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740994729858E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-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=3.79D-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 0.000276780 -0.000520240 -0.000402573 2 6 0.000071146 -0.000487666 -0.000929066 3 6 -0.000232218 -0.000612810 -0.001404316 4 6 -0.000024732 -0.000246360 -0.001430722 5 1 0.000050327 -0.000007849 0.000010939 6 1 0.000083542 -0.000066405 -0.000013207 7 6 0.000555876 -0.000129680 0.000023230 8 6 0.000199331 -0.000455672 -0.000593576 9 1 -0.000043934 -0.000136750 -0.000212517 10 6 0.001000138 0.000138161 0.001012511 11 6 0.001169486 0.000175573 0.001240290 12 1 0.000002703 -0.000053585 -0.000083789 13 1 0.000106557 0.000041151 0.000186063 14 1 0.000128688 0.000062510 0.000208478 15 16 -0.001522896 -0.000237316 0.001739541 16 8 -0.001681081 0.000254662 0.001736544 17 1 0.000150716 0.000077849 -0.000194052 18 1 0.000033734 -0.000048901 -0.000048918 19 8 -0.000324163 0.002253329 -0.000844859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253329 RMS 0.000719538 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 = 0.011616814 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 7.16531 # 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 -0.820727 -0.682574 1.304268 2 6 0 0.514863 -0.403218 0.719668 3 6 0 0.743732 0.880744 0.181759 4 6 0 -0.372584 1.877683 0.232622 5 1 0 1.307332 -2.401432 0.964317 6 1 0 -1.041136 -0.060325 2.187336 7 6 0 1.485603 -1.403239 0.569461 8 6 0 1.945944 1.161832 -0.476121 9 1 0 -0.203859 2.762797 -0.412471 10 6 0 2.901995 0.156215 -0.635512 11 6 0 2.666810 -1.124256 -0.121081 12 1 0 2.125835 2.154282 -0.886720 13 1 0 3.825481 0.364615 -1.172572 14 1 0 3.406694 -1.910606 -0.266550 15 16 0 -2.018400 -0.289001 -0.048461 16 8 0 -1.591769 1.320591 -0.292598 17 1 0 -0.590615 2.215349 1.264817 18 1 0 -0.945936 -1.730867 1.621883 19 8 0 -1.671811 -1.178233 -1.150188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484452 0.000000 3 C 2.480226 1.410775 0.000000 4 C 2.811436 2.495453 1.497543 0.000000 5 H 2.756569 2.163497 3.420924 4.654924 0.000000 6 H 1.102535 2.166277 2.844943 2.832622 3.534382 7 C 2.525561 1.401763 2.432543 3.785600 1.088155 8 C 3.771748 2.434602 1.398975 2.527910 3.896092 9 H 3.898500 3.438307 2.189329 1.108169 5.554143 10 C 4.280767 2.801406 2.418879 3.799997 3.412324 11 C 3.793364 2.420254 2.794632 4.286567 2.158111 12 H 4.640087 3.422941 2.161888 2.751641 4.985060 13 H 5.368294 3.889772 3.405551 4.678428 4.307944 14 H 4.674037 3.406983 3.883811 5.374314 2.482592 15 S 1.849107 2.649621 3.008434 2.735368 4.067994 16 O 2.675286 2.904152 2.423436 1.439660 4.882425 17 H 2.907313 2.894160 2.175929 1.107693 5.000717 18 H 1.102486 2.170387 3.427747 3.909017 2.441161 19 O 2.644688 2.979691 3.442138 3.597051 3.852615 6 7 8 9 10 6 H 0.000000 7 C 3.287149 0.000000 8 C 4.184533 2.807979 0.000000 9 H 3.928110 4.601558 2.681193 0.000000 10 C 4.854239 2.426936 1.396676 4.060832 0.000000 11 C 4.495508 1.396398 2.423200 4.840954 1.399842 12 H 4.938017 3.896963 1.088995 2.454115 2.158195 13 H 5.929040 3.411014 2.157141 4.750222 1.088435 14 H 5.406319 2.155673 3.408458 5.907461 2.159306 15 S 2.450740 3.728457 4.243092 3.569108 4.975252 16 O 2.891400 4.199121 3.546026 2.005149 4.654812 17 H 2.496538 4.229466 3.251907 1.806260 4.477679 18 H 1.766214 2.669703 4.596988 4.988216 4.843912 19 O 3.575827 3.602372 4.361011 4.269757 4.792217 11 12 13 14 15 11 C 0.000000 12 H 3.409938 0.000000 13 H 2.159836 2.484636 0.000000 14 H 1.089466 4.306801 2.484530 0.000000 15 S 4.759634 4.883339 5.986801 5.666464 0.000000 16 O 4.913470 3.855983 5.570892 5.951970 1.682974 17 H 4.866672 3.465825 5.372893 5.945341 3.167813 18 H 4.056825 5.551870 5.913243 4.748039 2.453408 19 O 4.459328 5.059367 5.709737 5.206573 1.457621 16 17 18 19 16 O 0.000000 17 H 2.056318 0.000000 18 H 3.659745 3.978238 0.000000 19 O 2.643101 4.303212 2.918335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643907 0.8394572 0.6952064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1304835805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000581 -0.000099 -0.000124 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744722723970E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-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=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251112 -0.000496129 -0.000422720 2 6 0.000090338 -0.000425314 -0.000818767 3 6 -0.000185560 -0.000544259 -0.001254166 4 6 -0.000002701 -0.000209573 -0.001288988 5 1 0.000051041 -0.000001487 0.000022400 6 1 0.000070132 -0.000063682 -0.000016713 7 6 0.000545871 -0.000076096 0.000103478 8 6 0.000191893 -0.000418552 -0.000562617 9 1 -0.000045420 -0.000135285 -0.000190286 10 6 0.000879077 0.000125995 0.000879425 11 6 0.001067732 0.000182785 0.001165046 12 1 0.000003089 -0.000050713 -0.000079761 13 1 0.000091070 0.000036104 0.000159781 14 1 0.000114257 0.000062056 0.000194577 15 16 -0.001338987 -0.000208114 0.001400901 16 8 -0.001462525 0.000248940 0.001747150 17 1 0.000143097 0.000071108 -0.000191551 18 1 0.000031040 -0.000046840 -0.000051791 19 8 -0.000494555 0.001949057 -0.000795400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949057 RMS 0.000646940 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013622689 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.43093 # 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 -0.818528 -0.687117 1.300325 2 6 0 0.515563 -0.406706 0.712636 3 6 0 0.742153 0.875972 0.170868 4 6 0 -0.371933 1.875773 0.221324 5 1 0 1.313015 -2.401624 0.967351 6 1 0 -1.034262 -0.066800 2.186140 7 6 0 1.490468 -1.403938 0.570839 8 6 0 1.947354 1.158527 -0.481112 9 1 0 -0.206240 2.753101 -0.435347 10 6 0 2.909821 0.157058 -0.628013 11 6 0 2.676296 -1.122499 -0.110770 12 1 0 2.125828 2.149758 -0.895341 13 1 0 3.837073 0.368069 -1.157499 14 1 0 3.421029 -1.905956 -0.246648 15 16 0 -2.022804 -0.289535 -0.043948 16 8 0 -1.601791 1.321943 -0.280959 17 1 0 -0.576001 2.225624 1.252563 18 1 0 -0.942574 -1.736129 1.616211 19 8 0 -1.675568 -1.165937 -1.155822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484523 0.000000 3 C 2.480856 1.410716 0.000000 4 C 2.816398 2.497748 1.497776 0.000000 5 H 2.755700 2.163448 3.420951 4.657438 0.000000 6 H 1.102725 2.165343 2.847067 2.841262 3.527969 7 C 2.525361 1.401791 2.432683 3.787770 1.088158 8 C 3.772271 2.434135 1.399080 2.527241 3.895524 9 H 3.901609 3.438494 2.188734 1.108321 5.553997 10 C 4.281554 2.801363 2.419470 3.800692 3.412012 11 C 3.794015 2.420563 2.795375 4.288545 2.158018 12 H 4.640910 3.422579 2.161918 2.749694 4.984512 13 H 5.369259 3.889744 3.406032 4.678681 4.307790 14 H 4.674670 3.407302 3.884562 5.376525 2.482580 15 S 1.848087 2.651313 3.008245 2.735745 4.075701 16 O 2.674001 2.908375 2.428396 1.439294 4.890738 17 H 2.923211 2.900379 2.174662 1.107924 5.006112 18 H 1.102541 2.170249 3.427885 3.913716 2.439588 19 O 2.645080 2.978023 3.431453 3.584410 3.868645 6 7 8 9 10 6 H 0.000000 7 C 3.281981 0.000000 8 C 4.183981 2.807414 0.000000 9 H 3.938230 4.601326 2.680061 0.000000 10 C 4.850295 2.426626 1.396733 4.060344 0.000000 11 C 4.489827 1.396420 2.423136 4.840934 1.399764 12 H 4.939112 3.896424 1.089026 2.452379 2.157999 13 H 5.924436 3.410823 2.157165 4.749554 1.088429 14 H 5.399127 2.155776 3.408481 5.907579 2.159351 15 S 2.449515 3.736702 4.248547 3.565211 4.987120 16 O 2.887434 4.209282 3.558539 2.004897 4.672477 17 H 2.517296 4.231875 3.242167 1.806653 4.468387 18 H 1.766320 2.668867 4.596682 4.990417 4.843722 19 O 3.576044 3.614109 4.357055 4.246983 4.801530 11 12 13 14 15 11 C 0.000000 12 H 3.409726 0.000000 13 H 2.159823 2.484250 0.000000 14 H 1.089447 4.306641 2.484739 0.000000 15 S 4.772823 4.887348 6.000883 5.682361 0.000000 16 O 4.930141 3.867543 5.591014 5.970697 1.682345 17 H 4.862720 3.452410 5.360423 5.940862 3.178082 18 H 4.056505 5.551856 5.913218 4.747644 2.452685 19 O 4.475795 5.050970 5.722096 5.229677 1.457710 16 17 18 19 16 O 0.000000 17 H 2.054404 0.000000 18 H 3.658637 3.995260 0.000000 19 O 2.638252 4.302564 2.923451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715336 0.8362889 0.6930082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0480529672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748105177369E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-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 0.000225481 -0.000479830 -0.000431500 2 6 0.000103417 -0.000376113 -0.000718688 3 6 -0.000150165 -0.000486811 -0.001113822 4 6 0.000009568 -0.000181215 -0.001161544 5 1 0.000051036 0.000003681 0.000030855 6 1 0.000058922 -0.000062993 -0.000018410 7 6 0.000530332 -0.000033678 0.000164728 8 6 0.000178166 -0.000384147 -0.000528671 9 1 -0.000046254 -0.000133242 -0.000168785 10 6 0.000768086 0.000116971 0.000759771 11 6 0.000972646 0.000189281 0.001087171 12 1 0.000002607 -0.000047891 -0.000075246 13 1 0.000077534 0.000032083 0.000136159 14 1 0.000101098 0.000061754 0.000180523 15 16 -0.001182764 -0.000168967 0.001134135 16 8 -0.001253337 0.000238851 0.001704983 17 1 0.000133440 0.000063551 -0.000188531 18 1 0.000028155 -0.000045582 -0.000054870 19 8 -0.000607969 0.001694297 -0.000738258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704983 RMS 0.000582919 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 = 0.015767108 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.69657 # 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 -0.816364 -0.691972 1.295954 2 6 0 0.516417 -0.410093 0.705853 3 6 0 0.740752 0.871256 0.160215 4 6 0 -0.371080 1.873906 0.210101 5 1 0 1.319288 -2.401357 0.971549 6 1 0 -1.027885 -0.073947 2.184628 7 6 0 1.495678 -1.404338 0.572875 8 6 0 1.948744 1.155210 -0.486256 9 1 0 -0.208754 2.743059 -0.458417 10 6 0 2.917384 0.157928 -0.620894 11 6 0 2.685808 -1.120513 -0.100194 12 1 0 2.125718 2.145145 -0.904290 13 1 0 3.848033 0.371411 -1.143374 14 1 0 3.435352 -1.900974 -0.226355 15 16 0 -2.027102 -0.289983 -0.039883 16 8 0 -1.611363 1.323321 -0.268620 17 1 0 -0.561014 2.236266 1.239964 18 1 0 -0.939208 -1.741844 1.609641 19 8 0 -1.680401 -1.154128 -1.161562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484580 0.000000 3 C 2.481571 1.410638 0.000000 4 C 2.821539 2.500014 1.497987 0.000000 5 H 2.754677 2.163407 3.420959 4.659938 0.000000 6 H 1.102923 2.164403 2.849514 2.850312 3.521026 7 C 2.525043 1.401841 2.432802 3.789891 1.088164 8 C 3.772821 2.433693 1.399214 2.526464 3.894943 9 H 3.904669 3.438569 2.188130 1.108464 5.553803 10 C 4.282232 2.801348 2.420061 3.801201 3.411704 11 C 3.794481 2.420882 2.796104 4.290383 2.157909 12 H 4.641784 3.422229 2.161966 2.747625 4.983952 13 H 5.370074 3.889737 3.406521 4.678707 4.307631 14 H 4.675061 3.407627 3.885301 5.378581 2.482556 15 S 1.847144 2.653306 3.008244 2.736296 4.084020 16 O 2.672326 2.912348 2.433251 1.438965 4.898976 17 H 2.939885 2.906776 2.173409 1.108150 5.011500 18 H 1.102597 2.170077 3.428030 3.918562 2.437811 19 O 2.645663 2.977723 3.422172 3.572783 3.886371 6 7 8 9 10 6 H 0.000000 7 C 3.276592 0.000000 8 C 4.183871 2.806834 0.000000 9 H 3.948694 4.601038 2.678961 0.000000 10 C 4.846635 2.426316 1.396769 4.059808 0.000000 11 C 4.484109 1.396421 2.423060 4.840867 1.399702 12 H 4.940749 3.895869 1.089056 2.450727 2.157795 13 H 5.920179 3.410626 2.157184 4.748831 1.088424 14 H 5.391786 2.155865 3.408492 5.907656 2.159405 15 S 2.448174 3.745295 4.253844 3.561026 4.998614 16 O 2.882921 4.219235 3.570713 2.004742 4.689541 17 H 2.539182 4.234264 3.232244 1.807047 4.458872 18 H 1.766452 2.667857 4.596300 4.992472 4.843317 19 O 3.576250 3.627445 4.354283 4.224716 4.811803 11 12 13 14 15 11 C 0.000000 12 H 3.409515 0.000000 13 H 2.159820 2.483880 0.000000 14 H 1.089428 4.306485 2.484947 0.000000 15 S 4.785910 4.891111 6.014345 5.698111 0.000000 16 O 4.946350 3.878821 5.610377 5.988923 1.681639 17 H 4.858584 3.438700 5.347680 5.936143 3.188943 18 H 4.055901 5.551784 5.912919 4.746891 2.452008 19 O 4.493486 5.043604 5.735083 5.253886 1.457777 16 17 18 19 16 O 0.000000 17 H 2.052444 0.000000 18 H 3.657170 4.013110 0.000000 19 O 2.634363 4.302921 2.928199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784225 0.8330777 0.6907819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9584953736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000576 -0.000108 -0.000154 Rot= 1.000000 0.000212 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751173559217E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-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 0.000200982 -0.000465922 -0.000429662 2 6 0.000111670 -0.000336635 -0.000628051 3 6 -0.000123153 -0.000437734 -0.000983902 4 6 0.000014388 -0.000159599 -0.001046510 5 1 0.000050226 0.000007784 0.000036548 6 1 0.000049621 -0.000063112 -0.000018958 7 6 0.000509175 -0.000000936 0.000208427 8 6 0.000161154 -0.000352085 -0.000492374 9 1 -0.000046553 -0.000130577 -0.000148252 10 6 0.000667585 0.000110032 0.000653962 11 6 0.000883120 0.000194082 0.001007372 12 1 0.000001667 -0.000045142 -0.000070349 13 1 0.000065753 0.000028831 0.000115377 14 1 0.000088964 0.000061363 0.000166386 15 16 -0.001047515 -0.000128684 0.000926080 16 8 -0.001058293 0.000224696 0.001623846 17 1 0.000122439 0.000055508 -0.000184780 18 1 0.000025261 -0.000044370 -0.000057346 19 8 -0.000676488 0.001482498 -0.000677813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623846 RMS 0.000525481 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 = 0.018039416 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.96224 # 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 -0.814243 -0.697171 1.291206 2 6 0 0.517405 -0.413418 0.699330 3 6 0 0.739497 0.866568 0.149833 4 6 0 -0.370075 1.872045 0.198938 5 1 0 1.326106 -2.400678 0.976788 6 1 0 -1.021953 -0.081864 2.182912 7 6 0 1.501197 -1.404468 0.575509 8 6 0 1.950078 1.151883 -0.491519 9 1 0 -0.211394 2.732670 -0.481606 10 6 0 2.924676 0.158842 -0.614150 11 6 0 2.695323 -1.118292 -0.089408 12 1 0 2.125452 2.140456 -0.913513 13 1 0 3.858369 0.374684 -1.130178 14 1 0 3.449638 -1.895646 -0.205771 15 16 0 -2.031310 -0.290328 -0.036176 16 8 0 -1.620421 1.324697 -0.255801 17 1 0 -0.545825 2.247175 1.226983 18 1 0 -0.935862 -1.748060 1.602156 19 8 0 -1.686166 -1.142698 -1.167371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484627 0.000000 3 C 2.482361 1.410544 0.000000 4 C 2.826872 2.502270 1.498181 0.000000 5 H 2.753524 2.163374 3.420945 4.662429 0.000000 6 H 1.103124 2.163461 2.852304 2.859870 3.513547 7 C 2.524629 1.401913 2.432897 3.791966 1.088171 8 C 3.773404 2.433278 1.399372 2.525564 3.894350 9 H 3.907697 3.438550 2.187520 1.108600 5.553565 10 C 4.282832 2.801368 2.420651 3.801521 3.411400 11 C 3.794798 2.421215 2.796812 4.292077 2.157787 12 H 4.642706 3.421892 2.162028 2.745404 4.983382 13 H 5.370780 3.889762 3.407014 4.678502 4.307470 14 H 4.675251 3.407962 3.886019 5.380474 2.482517 15 S 1.846271 2.655573 3.008384 2.736940 4.092910 16 O 2.670413 2.916097 2.437957 1.438660 4.907110 17 H 2.957253 2.913354 2.172184 1.108371 5.016898 18 H 1.102656 2.169873 3.428170 3.923557 2.435877 19 O 2.646384 2.978615 3.414091 3.561962 3.905601 6 7 8 9 10 6 H 0.000000 7 C 3.270980 0.000000 8 C 4.184218 2.806239 0.000000 9 H 3.959579 4.600692 2.677862 0.000000 10 C 4.843281 2.426009 1.396786 4.059198 0.000000 11 C 4.478365 1.396405 2.422969 4.840736 1.399653 12 H 4.942945 3.895300 1.089087 2.449104 2.157585 13 H 5.916295 3.410427 2.157197 4.748022 1.088419 14 H 5.384305 2.155940 3.408485 5.907669 2.159463 15 S 2.446754 3.754207 4.258962 3.556546 5.009751 16 O 2.878176 4.228938 3.582442 2.004678 4.705905 17 H 2.562210 4.236652 3.222180 1.807437 4.449189 18 H 1.766606 2.666705 4.595845 4.994383 4.842730 19 O 3.576443 3.642175 4.352488 4.202821 4.822855 11 12 13 14 15 11 C 0.000000 12 H 3.409302 0.000000 13 H 2.159828 2.483525 0.000000 14 H 1.089409 4.306331 2.485154 0.000000 15 S 4.798897 4.894599 6.027221 5.713720 0.000000 16 O 4.962009 3.889680 5.628873 6.006548 1.680884 17 H 4.854307 3.424738 5.334732 5.931230 3.200181 18 H 4.055058 5.551647 5.912389 4.745839 2.451350 19 O 4.512211 5.037060 5.748539 5.279024 1.457828 16 17 18 19 16 O 0.000000 17 H 2.050456 0.000000 18 H 3.655470 4.031723 0.000000 19 O 2.631221 4.304016 2.932525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8850877 0.8298448 0.6885464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8635867396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000569 -0.000117 -0.000170 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753952859885E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178177 -0.000451061 -0.000418835 2 6 0.000115951 -0.000303747 -0.000546399 3 6 -0.000102306 -0.000394731 -0.000864591 4 6 0.000013882 -0.000142819 -0.000942371 5 1 0.000048593 0.000010959 0.000039824 6 1 0.000041920 -0.000063278 -0.000018857 7 6 0.000482849 0.000023660 0.000236435 8 6 0.000143506 -0.000321985 -0.000454227 9 1 -0.000046447 -0.000127380 -0.000128845 10 6 0.000577410 0.000104427 0.000561561 11 6 0.000798125 0.000196292 0.000926542 12 1 0.000000623 -0.000042451 -0.000065116 13 1 0.000055529 0.000026119 0.000097398 14 1 0.000077662 0.000060691 0.000152260 15 16 -0.000928161 -0.000092569 0.000764099 16 8 -0.000880503 0.000207600 0.001516749 17 1 0.000110729 0.000047296 -0.000180343 18 1 0.000022489 -0.000042753 -0.000058843 19 8 -0.000710030 0.001305731 -0.000616439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516749 RMS 0.000473199 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020468406 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 8.22791 # 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 -0.812168 -0.702721 1.286136 2 6 0 0.518511 -0.416708 0.693069 3 6 0 0.738361 0.861891 0.139737 4 6 0 -0.368961 1.870161 0.187810 5 1 0 1.333408 -2.399635 0.982935 6 1 0 -1.016412 -0.090595 2.181076 7 6 0 1.506984 -1.404357 0.578671 8 6 0 1.951336 1.148550 -0.496863 9 1 0 -0.214162 2.721926 -0.504880 10 6 0 2.931699 0.159813 -0.607756 11 6 0 2.704816 -1.115840 -0.078462 12 1 0 2.125006 2.135702 -0.922949 13 1 0 3.868114 0.377924 -1.117855 14 1 0 3.463860 -1.889970 -0.184986 15 16 0 -2.035440 -0.290565 -0.032746 16 8 0 -1.628931 1.326043 -0.242679 17 1 0 -0.530570 2.258280 1.213585 18 1 0 -0.932551 -1.754793 1.593777 19 8 0 -1.692733 -1.131542 -1.173222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484668 0.000000 3 C 2.483220 1.410435 0.000000 4 C 2.832397 2.504529 1.498359 0.000000 5 H 2.752262 2.163349 3.420908 4.664916 0.000000 6 H 1.103328 2.162523 2.855438 2.869994 3.505547 7 C 2.524137 1.402004 2.432966 3.793996 1.088180 8 C 3.774022 2.432891 1.399550 2.524535 3.893746 9 H 3.910697 3.438447 2.186907 1.108732 5.553283 10 C 4.283379 2.801428 2.421237 3.801653 3.411101 11 C 3.794993 2.421565 2.797495 4.293624 2.157650 12 H 4.643672 3.421570 2.162101 2.743022 4.982801 13 H 5.371406 3.889824 3.407509 4.678070 4.307306 14 H 4.675273 3.408308 3.886712 5.382200 2.482464 15 S 1.845458 2.658079 3.008634 2.737615 4.102307 16 O 2.668381 2.919642 2.442489 1.438371 4.915105 17 H 2.975246 2.920115 2.170999 1.108588 5.022328 18 H 1.102720 2.169637 3.428296 3.928698 2.433828 19 O 2.647210 2.980542 3.407031 3.551761 3.926143 6 7 8 9 10 6 H 0.000000 7 C 3.265149 0.000000 8 C 4.185017 2.805630 0.000000 9 H 3.970924 4.600287 2.676744 0.000000 10 C 4.840235 2.425706 1.396785 4.058503 0.000000 11 C 4.472603 1.396377 2.422861 4.840528 1.399614 12 H 4.945693 3.894718 1.089118 2.447478 2.157368 13 H 5.912787 3.410229 2.157205 4.747111 1.088415 14 H 5.376694 2.156005 3.408460 5.907602 2.159523 15 S 2.445284 3.763393 4.263900 3.551770 5.020553 16 O 2.873435 4.238356 3.593665 2.004697 4.721517 17 H 2.586367 4.239062 3.212007 1.807817 4.439386 18 H 1.766778 2.665441 4.595322 4.996144 4.841993 19 O 3.576632 3.658107 4.351497 4.181157 4.834535 11 12 13 14 15 11 C 0.000000 12 H 3.409085 0.000000 13 H 2.159845 2.483183 0.000000 14 H 1.089391 4.306176 2.485359 0.000000 15 S 4.811777 4.897810 6.039561 5.729186 0.000000 16 O 4.977060 3.900046 5.646448 6.023503 1.680103 17 H 4.849927 3.410555 5.321632 5.926166 3.211633 18 H 4.054021 5.551443 5.911668 4.744545 2.450695 19 O 4.531798 5.031168 5.762342 5.304930 1.457867 16 17 18 19 16 O 0.000000 17 H 2.048454 0.000000 18 H 3.653637 4.051035 0.000000 19 O 2.628632 4.305620 2.936427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915611 0.8266072 0.6863159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7648394742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756463666915E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-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 0.000157241 -0.000433396 -0.000400928 2 6 0.000117018 -0.000275371 -0.000473298 3 6 -0.000085731 -0.000355800 -0.000755937 4 6 0.000009748 -0.000129124 -0.000847961 5 1 0.000046182 0.000013328 0.000041059 6 1 0.000035534 -0.000063046 -0.000018459 7 6 0.000451706 0.000041613 0.000250908 8 6 0.000126764 -0.000293382 -0.000414567 9 1 -0.000046073 -0.000123836 -0.000110633 10 6 0.000497200 0.000099244 0.000481729 11 6 0.000717175 0.000195573 0.000845379 12 1 -0.000000273 -0.000039783 -0.000059595 13 1 0.000046682 0.000023769 0.000082054 14 1 0.000067065 0.000059597 0.000138252 15 16 -0.000821098 -0.000063119 0.000637066 16 8 -0.000721475 0.000188980 0.001394949 17 1 0.000098843 0.000039170 -0.000175447 18 1 0.000019916 -0.000040514 -0.000059246 19 8 -0.000716424 0.001156097 -0.000555324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394949 RMS 0.000425094 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 = 0.023121224 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.49360 # 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 -0.810140 -0.708616 1.280789 2 6 0 0.519718 -0.419983 0.687059 3 6 0 0.737324 0.857216 0.129930 4 6 0 -0.367773 1.868231 0.176683 5 1 0 1.341117 -2.398270 0.989851 6 1 0 -1.011214 -0.100142 2.179182 7 6 0 1.512991 -1.404032 0.582289 8 6 0 1.952516 1.145217 -0.502247 9 1 0 -0.217066 2.710810 -0.528241 10 6 0 2.938466 0.160851 -0.601678 11 6 0 2.714264 -1.113166 -0.067403 12 1 0 2.124385 2.130897 -0.932531 13 1 0 3.877316 0.381158 -1.106321 14 1 0 3.477981 -1.883959 -0.164090 15 16 0 -2.039502 -0.290701 -0.029525 16 8 0 -1.636884 1.327337 -0.229382 17 1 0 -0.515344 2.269543 1.199721 18 1 0 -0.929281 -1.762028 1.584554 19 8 0 -1.699985 -1.120575 -1.179093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484703 0.000000 3 C 2.484139 1.410313 0.000000 4 C 2.838112 2.506801 1.498526 0.000000 5 H 2.750906 2.163331 3.420850 4.667396 0.000000 6 H 1.103531 2.161592 2.858907 2.880714 3.497051 7 C 2.523578 1.402113 2.433008 3.795984 1.088190 8 C 3.774676 2.432532 1.399744 2.523378 3.893131 9 H 3.913668 3.438266 2.186290 1.108859 5.552948 10 C 4.283889 2.801528 2.421817 3.801606 3.410805 11 C 3.795090 2.421931 2.798149 4.295028 2.157502 12 H 4.644680 3.421260 2.162181 2.740475 4.982210 13 H 5.371978 3.889924 3.408004 4.677421 4.307141 14 H 4.675157 3.408666 3.887375 5.383761 2.482395 15 S 1.844697 2.660792 3.008971 2.738282 4.112123 16 O 2.666313 2.922999 2.446832 1.438089 4.922923 17 H 2.993811 2.927067 2.169861 1.108799 5.027819 18 H 1.102789 2.169372 3.428402 3.933977 2.431704 19 O 2.648123 2.983360 3.400835 3.542016 3.947800 6 7 8 9 10 6 H 0.000000 7 C 3.259112 0.000000 8 C 4.186248 2.805008 0.000000 9 H 3.982745 4.599815 2.675602 0.000000 10 C 4.837486 2.425410 1.396768 4.057717 0.000000 11 C 4.466828 1.396338 2.422735 4.840234 1.399584 12 H 4.948967 3.894124 1.089151 2.445842 2.157145 13 H 5.909645 3.410035 2.157208 4.746095 1.088411 14 H 5.368967 2.156061 3.408416 5.907443 2.159585 15 S 2.443783 3.772802 4.268669 3.546697 5.031046 16 O 2.868857 4.247458 3.604361 2.004794 4.736362 17 H 2.611635 4.241523 3.201740 1.808186 4.429494 18 H 1.766964 2.664093 4.594732 4.997742 4.841130 19 O 3.576828 3.675056 4.351172 4.159588 4.846720 11 12 13 14 15 11 C 0.000000 12 H 3.408863 0.000000 13 H 2.159871 2.482852 0.000000 14 H 1.089373 4.306018 2.485563 0.000000 15 S 4.824539 4.900767 6.051414 5.744493 0.000000 16 O 4.991471 3.909895 5.663098 6.039746 1.679312 17 H 4.845481 3.396158 5.308416 5.920997 3.223190 18 H 4.052827 5.551167 5.910789 4.743057 2.450029 19 O 4.552088 5.025801 5.776399 5.331447 1.457899 16 17 18 19 16 O 0.000000 17 H 2.046446 0.000000 18 H 3.651744 4.070995 0.000000 19 O 2.626443 4.307555 2.939930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978721 0.8233794 0.6841007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6635101771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000549 -0.000137 -0.000202 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758723656908E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-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=6.80D-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=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138133 -0.000412132 -0.000377768 2 6 0.000115320 -0.000249747 -0.000408330 3 6 -0.000072299 -0.000319715 -0.000657544 4 6 0.000003250 -0.000117104 -0.000762379 5 1 0.000043080 0.000014989 0.000040614 6 1 0.000030212 -0.000062186 -0.000017991 7 6 0.000416688 0.000054084 0.000253864 8 6 0.000112108 -0.000266023 -0.000373893 9 1 -0.000045572 -0.000120202 -0.000093590 10 6 0.000426235 0.000094224 0.000413285 11 6 0.000639815 0.000191598 0.000764780 12 1 -0.000000872 -0.000037100 -0.000053843 13 1 0.000039048 0.000021658 0.000069109 14 1 0.000057106 0.000057998 0.000124466 15 16 -0.000723858 -0.000040940 0.000535854 16 8 -0.000581376 0.000170163 0.001267434 17 1 0.000087173 0.000031291 -0.000170427 18 1 0.000017572 -0.000037589 -0.000058585 19 8 -0.000701762 0.001026736 -0.000495057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267434 RMS 0.000380516 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 = 0.026118882 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 8.75930 # 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 -0.808157 -0.714835 1.275208 2 6 0 0.521008 -0.423249 0.681287 3 6 0 0.736373 0.852540 0.120408 4 6 0 -0.366542 1.866243 0.165511 5 1 0 1.349146 -2.396626 0.997393 6 1 0 -1.006315 -0.110477 2.177268 7 6 0 1.519167 -1.403517 0.586285 8 6 0 1.953628 1.141892 -0.507629 9 1 0 -0.220123 2.699291 -0.551731 10 6 0 2.944998 0.161961 -0.595871 11 6 0 2.723639 -1.110287 -0.056280 12 1 0 2.123618 2.126061 -0.942181 13 1 0 3.886031 0.384405 -1.095478 14 1 0 3.491960 -1.877639 -0.143168 15 16 0 -2.043500 -0.290748 -0.026458 16 8 0 -1.644293 1.328561 -0.215994 17 1 0 -0.500207 2.280965 1.185332 18 1 0 -0.926052 -1.769733 1.574546 19 8 0 -1.707815 -1.109731 -1.184961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484737 0.000000 3 C 2.485115 1.410179 0.000000 4 C 2.844014 2.509092 1.498682 0.000000 5 H 2.749465 2.163319 3.420770 4.669867 0.000000 6 H 1.103734 2.160672 2.862697 2.892040 3.488091 7 C 2.522962 1.402239 2.433023 3.797931 1.088201 8 C 3.775368 2.432199 1.399952 2.522100 3.892506 9 H 3.916600 3.438004 2.185669 1.108984 5.552546 10 C 4.284376 2.801665 2.422391 3.801391 3.410513 11 C 3.795105 2.422315 2.798774 4.296294 2.157342 12 H 4.645730 3.420963 2.162267 2.737769 4.981611 13 H 5.372511 3.890061 3.408500 4.676570 4.306974 14 H 4.674923 3.409037 3.888008 5.385162 2.482313 15 S 1.843979 2.663675 3.009381 2.738914 4.122262 16 O 2.664259 2.926172 2.450986 1.437810 4.930517 17 H 3.012927 2.934231 2.168776 1.109006 5.033417 18 H 1.102865 2.169081 3.428482 3.939384 2.429532 19 O 2.649105 2.986937 3.395372 3.532592 3.970362 6 7 8 9 10 6 H 0.000000 7 C 3.252882 0.000000 8 C 4.187883 2.804374 0.000000 9 H 3.995039 4.599267 2.674440 0.000000 10 C 4.835018 2.425120 1.396734 4.056844 0.000000 11 C 4.461044 1.396290 2.422591 4.839845 1.399562 12 H 4.952731 3.893519 1.089183 2.444210 2.156916 13 H 5.906845 3.409844 2.157205 4.744982 1.088407 14 H 5.361134 2.156109 3.408353 5.907180 2.159647 15 S 2.442265 3.782368 4.273291 3.541321 5.041259 16 O 2.864533 4.256217 3.614545 2.004964 4.750458 17 H 2.638006 4.244071 3.191380 1.808544 4.419536 18 H 1.767157 2.662681 4.594080 4.999157 4.840163 19 O 3.577037 3.692836 4.351408 4.137977 4.859310 11 12 13 14 15 11 C 0.000000 12 H 3.408636 0.000000 13 H 2.159906 2.482532 0.000000 14 H 1.089355 4.305856 2.485765 0.000000 15 S 4.837163 4.903507 6.062835 5.759615 0.000000 16 O 5.005229 3.919248 5.678855 6.055255 1.678527 17 H 4.841009 3.381532 5.295102 5.915766 3.234794 18 H 4.051506 5.550821 5.909778 4.741415 2.449347 19 O 4.572932 5.020873 5.790644 5.358421 1.457925 16 17 18 19 16 O 0.000000 17 H 2.044437 0.000000 18 H 3.649840 4.091575 0.000000 19 O 2.624537 4.309689 2.943066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040467 0.8201738 0.6819079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5606437550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000221 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760748599696E-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=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120703 -0.000387195 -0.000350922 2 6 0.000111305 -0.000225905 -0.000350962 3 6 -0.000061176 -0.000285585 -0.000568921 4 6 -0.000004792 -0.000105747 -0.000684904 5 1 0.000039411 0.000016018 0.000038827 6 1 0.000025751 -0.000060612 -0.000017581 7 6 0.000378663 0.000062061 0.000247336 8 6 0.000099895 -0.000239702 -0.000332703 9 1 -0.000045077 -0.000116771 -0.000077597 10 6 0.000363745 0.000089101 0.000354968 11 6 0.000565958 0.000184440 0.000685508 12 1 -0.000001115 -0.000034370 -0.000047940 13 1 0.000032468 0.000019713 0.000058294 14 1 0.000047764 0.000055854 0.000111018 15 16 -0.000634803 -0.000025530 0.000453461 16 8 -0.000459309 0.000152239 0.001140807 17 1 0.000075978 0.000023721 -0.000165676 18 1 0.000015454 -0.000034027 -0.000056962 19 8 -0.000670824 0.000912297 -0.000436051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140807 RMS 0.000339037 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 = 0.029640333 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.02500 # 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 -0.806217 -0.721351 1.269429 2 6 0 0.522365 -0.426507 0.675730 3 6 0 0.735497 0.847867 0.111158 4 6 0 -0.365289 1.864189 0.154238 5 1 0 1.357399 -2.394744 1.005413 6 1 0 -1.001676 -0.121552 2.175359 7 6 0 1.525456 -1.402839 0.590577 8 6 0 1.954692 1.138589 -0.512962 9 1 0 -0.223357 2.687323 -0.575437 10 6 0 2.951318 0.163145 -0.590285 11 6 0 2.732911 -1.107226 -0.045137 12 1 0 2.122749 2.121217 -0.951812 13 1 0 3.894322 0.387679 -1.085210 14 1 0 3.505749 -1.871048 -0.122305 15 16 0 -2.047436 -0.290722 -0.023502 16 8 0 -1.651182 1.329704 -0.202555 17 1 0 -0.485189 2.292583 1.170334 18 1 0 -0.922859 -1.777863 1.563826 19 8 0 -1.716118 -1.098965 -1.190802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484770 0.000000 3 C 2.486145 1.410034 0.000000 4 C 2.850103 2.511409 1.498832 0.000000 5 H 2.747942 2.163314 3.420669 4.672330 0.000000 6 H 1.103934 2.159765 2.866787 2.903977 3.478708 7 C 2.522293 1.402379 2.433013 3.799839 1.088213 8 C 3.776098 2.431887 1.400172 2.520707 3.891872 9 H 3.919479 3.437653 2.185043 1.109108 5.552052 10 C 4.284850 2.801838 2.422958 3.801019 3.410223 11 C 3.795051 2.422714 2.799372 4.297430 2.157172 12 H 4.646822 3.420676 2.162359 2.734913 4.981004 13 H 5.373020 3.890232 3.408995 4.675533 4.306804 14 H 4.674588 3.409419 3.888611 5.386410 2.482219 15 S 1.843295 2.666691 3.009857 2.739499 4.132612 16 O 2.662241 2.929158 2.454959 1.437532 4.937840 17 H 3.032603 2.941641 2.167748 1.109210 5.039183 18 H 1.102947 2.168766 3.428534 3.944916 2.427332 19 O 2.650141 2.991144 3.390526 3.523372 3.993609 6 7 8 9 10 6 H 0.000000 7 C 3.246478 0.000000 8 C 4.189885 2.803729 0.000000 9 H 4.007797 4.598626 2.673271 0.000000 10 C 4.832804 2.424835 1.396686 4.055892 0.000000 11 C 4.455255 1.396234 2.422431 4.839354 1.399547 12 H 4.956939 3.892903 1.089216 2.442611 2.156681 13 H 5.904356 3.409655 2.157197 4.743787 1.088404 14 H 5.353211 2.156150 3.408270 5.906802 2.159709 15 S 2.440742 3.792025 4.277795 3.535626 5.051216 16 O 2.860503 4.264607 3.624253 2.005208 4.763843 17 H 2.665499 4.246758 3.180913 1.808892 4.409520 18 H 1.767356 2.661221 4.593369 5.000364 4.839106 19 O 3.577262 3.711260 4.352121 4.116186 4.872217 11 12 13 14 15 11 C 0.000000 12 H 3.408402 0.000000 13 H 2.159947 2.482220 0.000000 14 H 1.089338 4.305689 2.485966 0.000000 15 S 4.849626 4.906084 6.073874 5.774518 0.000000 16 O 5.018335 3.928160 5.693778 6.070024 1.677754 17 H 4.836553 3.366632 5.281691 5.910527 3.246433 18 H 4.050082 5.550404 5.908654 4.739650 2.448648 19 O 4.594179 5.016332 5.805023 5.385693 1.457949 16 17 18 19 16 O 0.000000 17 H 2.042425 0.000000 18 H 3.647949 4.112776 0.000000 19 O 2.622838 4.311931 2.945868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101074 0.8170025 0.6797421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4571344775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000527 -0.000158 -0.000236 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762553052805E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104794 -0.000358993 -0.000321656 2 6 0.000105359 -0.000203278 -0.000300578 3 6 -0.000051866 -0.000252920 -0.000489423 4 6 -0.000013908 -0.000094416 -0.000614896 5 1 0.000035324 0.000016477 0.000036017 6 1 0.000021989 -0.000058332 -0.000017285 7 6 0.000338659 0.000066329 0.000233269 8 6 0.000090074 -0.000214338 -0.000291582 9 1 -0.000044717 -0.000113848 -0.000062447 10 6 0.000308871 0.000083831 0.000305471 11 6 0.000495661 0.000174328 0.000608332 12 1 -0.000001015 -0.000031569 -0.000041986 13 1 0.000026798 0.000017896 0.000049328 14 1 0.000039055 0.000053171 0.000098017 15 16 -0.000552887 -0.000015859 0.000384833 16 8 -0.000353659 0.000136000 0.001019466 17 1 0.000065393 0.000016420 -0.000161597 18 1 0.000013545 -0.000029939 -0.000054512 19 8 -0.000627470 0.000809040 -0.000378773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019466 RMS 0.000300390 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 = 0.033957318 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.29071 # 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 -0.804321 -0.728129 1.263484 2 6 0 0.523766 -0.429752 0.670362 3 6 0 0.734688 0.843206 0.102166 4 6 0 -0.364037 1.862071 0.142795 5 1 0 1.365773 -2.392666 1.013763 6 1 0 -0.997264 -0.133304 2.173466 7 6 0 1.531796 -1.402020 0.595083 8 6 0 1.955734 1.135322 -0.518194 9 1 0 -0.226802 2.674837 -0.599481 10 6 0 2.957450 0.164405 -0.584865 11 6 0 2.742048 -1.104010 -0.034021 12 1 0 2.121838 2.116394 -0.961330 13 1 0 3.902255 0.390993 -1.075396 14 1 0 3.519291 -1.864237 -0.101589 15 16 0 -2.051311 -0.290641 -0.020626 16 8 0 -1.657587 1.330758 -0.189068 17 1 0 -0.470297 2.304472 1.154617 18 1 0 -0.919697 -1.786364 1.552469 19 8 0 -1.724792 -1.088248 -1.196591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484803 0.000000 3 C 2.487228 1.409879 0.000000 4 C 2.856384 2.513757 1.498977 0.000000 5 H 2.746334 2.163315 3.420548 4.674785 0.000000 6 H 1.104133 2.158874 2.871152 2.916525 3.468944 7 C 2.521573 1.402532 2.432980 3.801715 1.088226 8 C 3.776868 2.431595 1.400404 2.519208 3.891227 9 H 3.922289 3.437198 2.184409 1.109232 5.551436 10 C 4.285316 2.802041 2.423521 3.800505 3.409935 11 C 3.794936 2.423128 2.799945 4.298449 2.156992 12 H 4.647959 3.420397 2.162456 2.731913 4.980387 13 H 5.373514 3.890434 3.409490 4.674324 4.306632 14 H 4.674162 3.409813 3.889187 5.387516 2.482114 15 S 1.842638 2.669801 3.010395 2.740030 4.143058 16 O 2.660261 2.931948 2.458761 1.437254 4.944835 17 H 3.052883 2.949347 2.166781 1.109412 5.045206 18 H 1.103034 2.168432 3.428558 3.950571 2.425115 19 O 2.651211 2.995854 3.386197 3.514255 4.017308 6 7 8 9 10 6 H 0.000000 7 C 3.239919 0.000000 8 C 4.192213 2.803073 0.000000 9 H 4.021008 4.597871 2.672111 0.000000 10 C 4.830816 2.424553 1.396625 4.054867 0.000000 11 C 4.449463 1.396170 2.422256 4.838750 1.399537 12 H 4.961541 3.892276 1.089248 2.441086 2.156441 13 H 5.902142 3.409468 2.157184 4.742526 1.088402 14 H 5.345210 2.156185 3.408170 5.906294 2.159770 15 S 2.439222 3.801699 4.282213 3.529585 5.060940 16 O 2.856759 4.272603 3.633539 2.005526 4.776568 17 H 2.694160 4.249652 3.170306 1.809232 4.399448 18 H 1.767557 2.659723 4.592603 5.001331 4.837972 19 O 3.577499 3.730136 4.353247 4.094060 4.885360 11 12 13 14 15 11 C 0.000000 12 H 3.408162 0.000000 13 H 2.159995 2.481915 0.000000 14 H 1.089320 4.305514 2.486166 0.000000 15 S 4.861896 4.908555 6.084579 5.789159 0.000000 16 O 5.030797 3.936707 5.707940 6.084054 1.676999 17 H 4.832160 3.351384 5.268166 5.905337 3.258130 18 H 4.048572 5.549923 5.907434 4.737784 2.447930 19 O 4.615677 5.012149 5.819492 5.413095 1.457973 16 17 18 19 16 O 0.000000 17 H 2.040408 0.000000 18 H 3.646078 4.134632 0.000000 19 O 2.621299 4.314219 2.948368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160728 0.8138773 0.6776070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3537910030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764150904163E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090275 -0.000328238 -0.000290978 2 6 0.000097868 -0.000181616 -0.000256481 3 6 -0.000044080 -0.000221489 -0.000418357 4 6 -0.000023875 -0.000082789 -0.000551726 5 1 0.000030979 0.000016422 0.000032482 6 1 0.000018803 -0.000055419 -0.000017106 7 6 0.000297772 0.000067544 0.000213556 8 6 0.000082287 -0.000189952 -0.000251175 9 1 -0.000044607 -0.000111736 -0.000047845 10 6 0.000260757 0.000078456 0.000263494 11 6 0.000429136 0.000161656 0.000534014 12 1 -0.000000630 -0.000028693 -0.000036099 13 1 0.000021900 0.000016191 0.000041936 14 1 0.000031018 0.000049983 0.000085576 15 16 -0.000477494 -0.000010737 0.000326523 16 8 -0.000262408 0.000121988 0.000905984 17 1 0.000055456 0.000009248 -0.000158581 18 1 0.000011817 -0.000025477 -0.000051382 19 8 -0.000574974 0.000714659 -0.000323836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905984 RMS 0.000264441 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 = 0.039398717 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.55642 # 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 -0.802470 -0.735131 1.257405 2 6 0 0.525192 -0.432975 0.665158 3 6 0 0.733941 0.838570 0.093415 4 6 0 -0.362804 1.859890 0.131098 5 1 0 1.374161 -2.390437 1.022292 6 1 0 -0.993052 -0.145658 2.171595 7 6 0 1.538127 -1.401088 0.599718 8 6 0 1.956783 1.132111 -0.523271 9 1 0 -0.230503 2.661742 -0.624021 10 6 0 2.963419 0.165741 -0.579554 11 6 0 2.751012 -1.100672 -0.022980 12 1 0 2.120949 2.111627 -0.970629 13 1 0 3.909890 0.394356 -1.065910 14 1 0 3.532529 -1.857262 -0.081111 15 16 0 -2.055120 -0.290522 -0.017802 16 8 0 -1.663544 1.331719 -0.175512 17 1 0 -0.455524 2.316734 1.138041 18 1 0 -0.916563 -1.795176 1.540559 19 8 0 -1.733730 -1.077563 -1.202301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484837 0.000000 3 C 2.488366 1.409713 0.000000 4 C 2.862867 2.516144 1.499120 0.000000 5 H 2.744638 2.163320 3.420407 4.677237 0.000000 6 H 1.104330 2.158001 2.875768 2.929686 3.458848 7 C 2.520803 1.402698 2.432925 3.803566 1.088240 8 C 3.777682 2.431318 1.400647 2.517607 3.890573 9 H 3.925004 3.436616 2.183763 1.109358 5.550658 10 C 4.285780 2.802271 2.424080 3.799859 3.409648 11 C 3.794765 2.423557 2.800497 4.299362 2.156804 12 H 4.649145 3.420122 2.162558 2.728773 4.979760 13 H 5.373999 3.890662 3.409988 4.672957 4.306458 14 H 4.673651 3.410218 3.889739 5.388494 2.482000 15 S 1.841999 2.672964 3.010993 2.740507 4.153481 16 O 2.658302 2.934525 2.462408 1.436976 4.951448 17 H 3.073841 2.957418 2.165881 1.109612 5.051594 18 H 1.103126 2.168081 3.428557 3.956353 2.422881 19 O 2.652293 3.000938 3.382284 3.505143 4.041218 6 7 8 9 10 6 H 0.000000 7 C 3.233229 0.000000 8 C 4.194821 2.802404 0.000000 9 H 4.034656 4.596974 2.670982 0.000000 10 C 4.829022 2.424271 1.396551 4.053781 0.000000 11 C 4.443673 1.396099 2.422067 4.838020 1.399533 12 H 4.966479 3.891637 1.089281 2.439690 2.156194 13 H 5.900160 3.409280 2.157166 4.741219 1.088399 14 H 5.337149 2.156215 3.408054 5.905638 2.159832 15 S 2.437711 3.811313 4.286578 3.523151 5.070451 16 O 2.853264 4.280177 3.642465 2.005923 4.788690 17 H 2.724067 4.252838 3.159512 1.809566 4.389314 18 H 1.767758 2.658193 4.591788 5.002019 4.836769 19 O 3.577741 3.749265 4.354725 4.071425 4.898657 11 12 13 14 15 11 C 0.000000 12 H 3.407915 0.000000 13 H 2.160048 2.481615 0.000000 14 H 1.089301 4.305332 2.486365 0.000000 15 S 4.873938 4.910983 6.094992 5.803490 0.000000 16 O 5.042628 3.944979 5.721418 6.097351 1.676267 17 H 4.827889 3.335682 5.254501 5.900266 3.269933 18 H 4.046986 5.549383 5.906130 4.735830 2.447199 19 O 4.637267 5.008309 5.834004 5.440449 1.458000 16 17 18 19 16 O 0.000000 17 H 2.038379 0.000000 18 H 3.644221 4.157208 0.000000 19 O 2.619897 4.316511 2.950595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219583 0.8108110 0.6755063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2513981165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000502 -0.000175 -0.000278 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765555852642E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-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=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-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=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077058 -0.000295822 -0.000259718 2 6 0.000089242 -0.000160915 -0.000217949 3 6 -0.000037636 -0.000191221 -0.000355067 4 6 -0.000034628 -0.000070779 -0.000494732 5 1 0.000026549 0.000015909 0.000028502 6 1 0.000016095 -0.000051984 -0.000017020 7 6 0.000257096 0.000066299 0.000190057 8 6 0.000075966 -0.000166638 -0.000212172 9 1 -0.000044844 -0.000110720 -0.000033427 10 6 0.000218619 0.000073011 0.000227800 11 6 0.000366745 0.000146969 0.000463298 12 1 -0.000000050 -0.000025754 -0.000030403 13 1 0.000017650 0.000014590 0.000035851 14 1 0.000023714 0.000046348 0.000073809 15 16 -0.000408297 -0.000009003 0.000276253 16 8 -0.000183387 0.000110544 0.000801575 17 1 0.000046135 0.000001988 -0.000156983 18 1 0.000010246 -0.000020811 -0.000047725 19 8 -0.000516275 0.000627990 -0.000271948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801575 RMS 0.000231172 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 = 0.000000064 at pt 43 Maximum DWI gradient std dev = 0.046543710 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.82214 # 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 -0.800666 -0.742317 1.251224 2 6 0 0.526619 -0.436163 0.660092 3 6 0 0.733247 0.833974 0.084891 4 6 0 -0.361610 1.857650 0.119055 5 1 0 1.382456 -2.388104 1.030849 6 1 0 -0.989014 -0.158530 2.169751 7 6 0 1.544385 -1.400068 0.604396 8 6 0 1.957868 1.128975 -0.528135 9 1 0 -0.234517 2.647920 -0.649243 10 6 0 2.969244 0.167153 -0.574298 11 6 0 2.759764 -1.097248 -0.012066 12 1 0 2.120147 2.106957 -0.979600 13 1 0 3.917283 0.397776 -1.056629 14 1 0 3.545395 -1.850193 -0.060970 15 16 0 -2.058859 -0.290385 -0.015011 16 8 0 -1.669092 1.332582 -0.161842 17 1 0 -0.440856 2.329495 1.120434 18 1 0 -0.913452 -1.804235 1.528184 19 8 0 -1.742822 -1.066897 -1.207907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484875 0.000000 3 C 2.489561 1.409539 0.000000 4 C 2.869565 2.518581 1.499264 0.000000 5 H 2.742846 2.163328 3.420248 4.679696 0.000000 6 H 1.104524 2.157149 2.880605 2.943463 3.448473 7 C 2.519978 1.402876 2.432853 3.805404 1.088255 8 C 3.778540 2.431052 1.400901 2.515909 3.889907 9 H 3.927595 3.435878 2.183099 1.109487 5.549671 10 C 4.286245 2.802522 2.424637 3.799093 3.409360 11 C 3.794541 2.423998 2.801034 4.300185 2.156608 12 H 4.650386 3.419851 2.162665 2.725494 4.979123 13 H 5.374481 3.890911 3.410488 4.671445 4.306279 14 H 4.673060 3.410633 3.890270 5.389359 2.481879 15 S 1.841370 2.676138 3.011647 2.740927 4.163760 16 O 2.656337 2.936867 2.465912 1.436700 4.957617 17 H 3.095577 2.965938 2.165052 1.109811 5.058481 18 H 1.103222 2.167720 3.428536 3.962269 2.420628 19 O 2.653363 3.006262 3.378692 3.495933 4.065093 6 7 8 9 10 6 H 0.000000 7 C 3.226432 0.000000 8 C 4.197662 2.801723 0.000000 9 H 4.048722 4.595901 2.669909 0.000000 10 C 4.827389 2.423989 1.396465 4.052642 0.000000 11 C 4.437888 1.396020 2.421866 4.837147 1.399534 12 H 4.971692 3.890985 1.089313 2.438488 2.155939 13 H 5.898369 3.409090 2.157144 4.739890 1.088397 14 H 5.329043 2.156239 3.407921 5.904813 2.159893 15 S 2.436214 3.820789 4.290918 3.516263 5.079761 16 O 2.849956 4.287299 3.651091 2.006409 4.800262 17 H 2.755324 4.256421 3.148477 1.809897 4.379113 18 H 1.767955 2.656633 4.590931 5.002382 4.835507 19 O 3.577979 3.768445 4.356495 4.048080 4.912017 11 12 13 14 15 11 C 0.000000 12 H 3.407662 0.000000 13 H 2.160106 2.481316 0.000000 14 H 1.089282 4.305142 2.486564 0.000000 15 S 4.885710 4.913428 6.105147 5.817455 0.000000 16 O 5.053837 3.953064 5.734292 6.109919 1.675560 17 H 4.823805 3.319399 5.240661 5.895397 3.281911 18 H 4.045333 5.548795 5.904754 4.733798 2.446457 19 O 4.658781 5.004798 5.848500 5.467565 1.458030 16 17 18 19 16 O 0.000000 17 H 2.036328 0.000000 18 H 3.642362 4.180590 0.000000 19 O 2.618623 4.318769 2.952578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9277755 0.8078172 0.6734444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1507721142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766781855229E-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=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-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=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065094 -0.000262746 -0.000228622 2 6 0.000079844 -0.000141190 -0.000184310 3 6 -0.000032482 -0.000162239 -0.000298915 4 6 -0.000046137 -0.000058450 -0.000443222 5 1 0.000022204 0.000015008 0.000024345 6 1 0.000013788 -0.000048162 -0.000016983 7 6 0.000217842 0.000063125 0.000164538 8 6 0.000070596 -0.000144598 -0.000175340 9 1 -0.000045503 -0.000111057 -0.000018766 10 6 0.000181732 0.000067649 0.000197215 11 6 0.000308895 0.000130840 0.000397013 12 1 0.000000625 -0.000022787 -0.000025030 13 1 0.000013945 0.000013090 0.000030827 14 1 0.000017221 0.000042353 0.000062834 15 16 -0.000345213 -0.000009612 0.000232588 16 8 -0.000114485 0.000101928 0.000706563 17 1 0.000037352 -0.000005645 -0.000157112 18 1 0.000008812 -0.000016122 -0.000043703 19 8 -0.000454129 0.000548616 -0.000223921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706563 RMS 0.000200679 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 = 0.056073214 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 10.08785 # 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 -0.798914 -0.749642 1.244978 2 6 0 0.528024 -0.439305 0.655145 3 6 0 0.732600 0.829435 0.076586 4 6 0 -0.360482 1.855352 0.106563 5 1 0 1.390553 -2.385715 1.039291 6 1 0 -0.985130 -0.171829 2.167937 7 6 0 1.550507 -1.398988 0.609037 8 6 0 1.959014 1.125940 -0.532726 9 1 0 -0.238912 2.633231 -0.675344 10 6 0 2.974939 0.168641 -0.569045 11 6 0 2.768260 -1.093778 -0.001334 12 1 0 2.119496 2.102426 -0.988129 13 1 0 3.924481 0.401261 -1.047440 14 1 0 3.557821 -1.843103 -0.041271 15 16 0 -2.062521 -0.290246 -0.012235 16 8 0 -1.674264 1.333347 -0.148007 17 1 0 -0.426282 2.342894 1.101598 18 1 0 -0.910363 -1.813475 1.515443 19 8 0 -1.751947 -1.056237 -1.213387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484916 0.000000 3 C 2.490814 1.409354 0.000000 4 C 2.876491 2.521077 1.499410 0.000000 5 H 2.740950 2.163340 3.420072 4.682173 0.000000 6 H 1.104716 2.156321 2.885632 2.957855 3.437877 7 C 2.519097 1.403065 2.432765 3.807241 1.088271 8 C 3.779445 2.430794 1.401167 2.514119 3.889230 9 H 3.930021 3.434947 2.182410 1.109619 5.548418 10 C 4.286710 2.802790 2.425195 3.798219 3.409070 11 C 3.794265 2.424450 2.801558 4.300934 2.156404 12 H 4.651685 3.419580 2.162778 2.722074 4.978474 13 H 5.374962 3.891178 3.410993 4.669797 4.306097 14 H 4.672390 3.411058 3.890787 5.390131 2.481752 15 S 1.840742 2.679279 3.012354 2.741285 4.173777 16 O 2.654334 2.938948 2.469284 1.436426 4.963285 17 H 3.118203 2.975004 2.164305 1.110009 5.066015 18 H 1.103319 2.167352 3.428499 3.968325 2.418345 19 O 2.654398 3.011691 3.375317 3.486516 4.088689 6 7 8 9 10 6 H 0.000000 7 C 3.219557 0.000000 8 C 4.200687 2.801029 0.000000 9 H 4.063182 4.594610 2.668922 0.000000 10 C 4.825882 2.423704 1.396368 4.051462 0.000000 11 C 4.432117 1.395932 2.421653 4.836111 1.399540 12 H 4.977117 3.890320 1.089345 2.437556 2.155676 13 H 5.896724 3.408895 2.157116 4.738563 1.088395 14 H 5.320917 2.156258 3.407775 5.903795 2.159956 15 S 2.434737 3.830047 4.295257 3.508843 5.088871 16 O 2.846763 4.293940 3.659472 2.006992 4.811330 17 H 2.788050 4.260515 3.137137 1.810228 4.368836 18 H 1.768146 2.655043 4.590041 5.002358 4.834195 19 O 3.578203 3.787467 4.358489 4.023797 4.925338 11 12 13 14 15 11 C 0.000000 12 H 3.407401 0.000000 13 H 2.160168 2.481018 0.000000 14 H 1.089261 4.304941 2.486762 0.000000 15 S 4.897165 4.915945 6.115065 5.830990 0.000000 16 O 5.064431 3.961049 5.746625 6.121759 1.674883 17 H 4.819986 3.302389 5.226609 5.890823 3.294135 18 H 4.043617 5.548171 5.903316 4.731691 2.445710 19 O 4.680038 5.001597 5.862906 5.494238 1.458068 16 17 18 19 16 O 0.000000 17 H 2.034246 0.000000 18 H 3.640481 4.204879 0.000000 19 O 2.617476 4.320952 2.954350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335320 0.8049113 0.6714278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0527980499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 0.000065 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767843520671E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-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=2.01D-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=2.17D-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 0.000054366 -0.000230044 -0.000198425 2 6 0.000070110 -0.000122686 -0.000154955 3 6 -0.000028521 -0.000134631 -0.000249470 4 6 -0.000058353 -0.000045951 -0.000396513 5 1 0.000018107 0.000013802 0.000020257 6 1 0.000011821 -0.000044108 -0.000016948 7 6 0.000181025 0.000058582 0.000138716 8 6 0.000065527 -0.000124044 -0.000141416 9 1 -0.000046625 -0.000112952 -0.000003411 10 6 0.000149571 0.000062334 0.000170742 11 6 0.000256164 0.000114049 0.000335938 12 1 0.000001292 -0.000019841 -0.000020107 13 1 0.000010701 0.000011688 0.000026644 14 1 0.000011620 0.000038102 0.000052775 15 16 -0.000288274 -0.000011653 0.000194509 16 8 -0.000053796 0.000096266 0.000620795 17 1 0.000029005 -0.000013981 -0.000159211 18 1 0.000007497 -0.000011591 -0.000039483 19 8 -0.000391235 0.000476661 -0.000180437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620795 RMS 0.000173160 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.068990388 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 10.35357 # 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 -0.797218 -0.757062 1.238707 2 6 0 0.529383 -0.442383 0.650304 3 6 0 0.731991 0.824971 0.068497 4 6 0 -0.359447 1.852992 0.093527 5 1 0 1.398354 -2.383319 1.047487 6 1 0 -0.981387 -0.185458 2.166159 7 6 0 1.556432 -1.397877 0.613566 8 6 0 1.960241 1.123029 -0.536986 9 1 0 -0.243764 2.617517 -0.702513 10 6 0 2.980507 0.170200 -0.563753 11 6 0 2.776453 -1.090306 0.009160 12 1 0 2.119048 2.098082 -0.996107 13 1 0 3.931511 0.404813 -1.038251 14 1 0 3.569733 -1.836075 -0.022127 15 16 0 -2.066094 -0.290125 -0.009463 16 8 0 -1.679086 1.334011 -0.133952 17 1 0 -0.411803 2.357061 1.081319 18 1 0 -0.907297 -1.822829 1.502442 19 8 0 -1.760977 -1.045570 -1.218722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484962 0.000000 3 C 2.492127 1.409161 0.000000 4 C 2.883655 2.523642 1.499564 0.000000 5 H 2.738943 2.163353 3.419881 4.684681 0.000000 6 H 1.104906 2.155517 2.890816 2.972859 3.427126 7 C 2.518157 1.403264 2.432665 3.809093 1.088289 8 C 3.780398 2.430540 1.401444 2.512239 3.888541 9 H 3.932230 3.433782 2.181691 1.109757 5.546839 10 C 4.287177 2.803070 2.425755 3.797249 3.408778 11 C 3.793938 2.424911 2.802076 4.301627 2.156192 12 H 4.653047 3.419308 2.162897 2.718512 4.977814 13 H 5.375441 3.891457 3.411503 4.668025 4.305912 14 H 4.671641 3.411491 3.891293 5.390830 2.481621 15 S 1.840110 2.682344 3.013103 2.741570 4.183420 16 O 2.652258 2.940743 2.472529 1.436154 4.968398 17 H 3.141827 2.984710 2.163648 1.110207 5.074349 18 H 1.103418 2.166984 3.428455 3.974525 2.416021 19 O 2.655377 3.017091 3.372053 3.476773 4.111769 6 7 8 9 10 6 H 0.000000 7 C 3.212637 0.000000 8 C 4.203844 2.800321 0.000000 9 H 4.077994 4.593056 2.668058 0.000000 10 C 4.824471 2.423414 1.396260 4.050252 0.000000 11 C 4.426371 1.395836 2.421431 4.834888 1.399551 12 H 4.982688 3.889642 1.089376 2.436985 2.155404 13 H 5.895187 3.408694 2.157083 4.737267 1.088393 14 H 5.312799 2.156271 3.407615 5.902556 2.160020 15 S 2.433284 3.839007 4.299611 3.500798 5.097775 16 O 2.843603 4.300067 3.667649 2.007685 4.821928 17 H 2.822358 4.265244 3.125434 1.810561 4.358485 18 H 1.768331 2.653422 4.589131 5.001877 4.832841 19 O 3.578403 3.806127 4.360625 3.998327 4.938497 11 12 13 14 15 11 C 0.000000 12 H 3.407133 0.000000 13 H 2.160234 2.480716 0.000000 14 H 1.089240 4.304731 2.486960 0.000000 15 S 4.908248 4.918578 6.124753 5.844028 0.000000 16 O 5.074409 3.968998 5.758469 6.132867 1.674243 17 H 4.816517 3.284505 5.212314 5.886647 3.306672 18 H 4.041843 5.547527 5.901828 4.729513 2.444964 19 O 4.700848 4.998670 5.877125 5.520255 1.458115 16 17 18 19 16 O 0.000000 17 H 2.032123 0.000000 18 H 3.638555 4.230170 0.000000 19 O 2.616455 4.323004 2.955949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392306 0.8021100 0.6694651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9584524338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768756403755E-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=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044883 -0.000198770 -0.000169865 2 6 0.000060438 -0.000105593 -0.000129435 3 6 -0.000025745 -0.000108595 -0.000206381 4 6 -0.000071114 -0.000033496 -0.000353965 5 1 0.000014402 0.000012395 0.000016448 6 1 0.000010144 -0.000039986 -0.000016873 7 6 0.000147664 0.000053195 0.000114128 8 6 0.000060346 -0.000105275 -0.000111147 9 1 -0.000048203 -0.000116528 0.000013048 10 6 0.000121724 0.000057161 0.000147571 11 6 0.000209093 0.000097364 0.000280892 12 1 0.000001856 -0.000016987 -0.000015752 13 1 0.000007856 0.000010374 0.000023118 14 1 0.000006985 0.000033724 0.000043754 15 16 -0.000237678 -0.000014290 0.000161350 16 8 0.000000262 0.000093592 0.000543893 17 1 0.000020992 -0.000023331 -0.000163425 18 1 0.000006301 -0.000007389 -0.000035235 19 8 -0.000330207 0.000412434 -0.000142124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543893 RMS 0.000148906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086533937 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 10.61927 # 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 -0.795586 -0.764533 1.232457 2 6 0 0.530675 -0.445385 0.645567 3 6 0 0.731409 0.820600 0.060628 4 6 0 -0.358539 1.850562 0.079861 5 1 0 1.405776 -2.380962 1.055329 6 1 0 -0.977778 -0.199314 2.164426 7 6 0 1.562107 -1.396761 0.617924 8 6 0 1.961556 1.120265 -0.540865 9 1 0 -0.249156 2.600616 -0.730898 10 6 0 2.985942 0.171826 -0.558398 11 6 0 2.784299 -1.086874 0.019359 12 1 0 2.118838 2.093966 -1.003439 13 1 0 3.938386 0.408430 -1.028999 14 1 0 3.581066 -1.829186 -0.003647 15 16 0 -2.069565 -0.290037 -0.006684 16 8 0 -1.683575 1.334574 -0.119629 17 1 0 -0.397437 2.372101 1.059393 18 1 0 -0.904261 -1.832228 1.489294 19 8 0 -1.769781 -1.034879 -1.223900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485013 0.000000 3 C 2.493500 1.408960 0.000000 4 C 2.891057 2.526282 1.499726 0.000000 5 H 2.736825 2.163369 3.419678 4.687232 0.000000 6 H 1.105093 2.154742 2.896120 2.988454 3.416286 7 C 2.517157 1.403471 2.432556 3.810971 1.088308 8 C 3.781398 2.430289 1.401733 2.510275 3.887842 9 H 3.934156 3.432334 2.180935 1.109900 5.544865 10 C 4.287643 2.803359 2.426318 3.796194 3.408484 11 C 3.793559 2.425380 2.802591 4.302281 2.155974 12 H 4.654473 3.419034 2.163021 2.714808 4.977144 13 H 5.375920 3.891744 3.412019 4.666142 4.305722 14 H 4.670816 3.411930 3.891792 5.391476 2.481486 15 S 1.839467 2.685295 3.013884 2.741763 4.192593 16 O 2.650077 2.942224 2.475643 1.435883 4.972909 17 H 3.166535 2.995141 2.163095 1.110405 5.083621 18 H 1.103517 2.166622 3.428411 3.980862 2.413650 19 O 2.656282 3.022334 3.368793 3.466579 4.134125 6 7 8 9 10 6 H 0.000000 7 C 3.205707 0.000000 8 C 4.207086 2.799602 0.000000 9 H 4.093092 4.591189 2.667358 0.000000 10 C 4.823131 2.423119 1.396141 4.049029 0.000000 11 C 4.420667 1.395731 2.421202 4.833458 1.399567 12 H 4.988340 3.888951 1.089407 2.436876 2.155123 13 H 5.893724 3.408485 2.157044 4.736037 1.088392 14 H 5.304722 2.156279 3.407444 5.901071 2.160086 15 S 2.431861 3.847598 4.303979 3.492027 5.106452 16 O 2.840399 4.305650 3.675643 2.008500 4.832069 17 H 2.858333 4.270717 3.113321 1.810898 4.348070 18 H 1.768506 2.651771 4.588210 5.000853 4.831455 19 O 3.578574 3.824232 4.362804 3.971420 4.951356 11 12 13 14 15 11 C 0.000000 12 H 3.406860 0.000000 13 H 2.160302 2.480411 0.000000 14 H 1.089217 4.304512 2.487157 0.000000 15 S 4.918905 4.921352 6.134204 5.856502 0.000000 16 O 5.083761 3.976952 5.769848 6.143230 1.673650 17 H 4.813483 3.265620 5.197763 5.882971 3.319565 18 H 4.040017 5.546878 5.900303 4.727265 2.444226 19 O 4.721021 4.995962 5.891035 5.545404 1.458175 16 17 18 19 16 O 0.000000 17 H 2.029952 0.000000 18 H 3.636565 4.256533 0.000000 19 O 2.615560 4.324843 2.957417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9448693 0.7994304 0.6675675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8687828070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000441 -0.000199 -0.000397 Rot= 1.000000 0.000247 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769537135504E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-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 0.000036687 -0.000169925 -0.000143682 2 6 0.000051191 -0.000090131 -0.000107431 3 6 -0.000024083 -0.000084401 -0.000169441 4 6 -0.000084162 -0.000021291 -0.000315195 5 1 0.000011204 0.000010898 0.000013091 6 1 0.000008721 -0.000035959 -0.000016724 7 6 0.000118559 0.000047487 0.000092026 8 6 0.000054774 -0.000088543 -0.000085128 9 1 -0.000050170 -0.000121727 0.000030875 10 6 0.000097920 0.000052154 0.000127139 11 6 0.000168227 0.000081584 0.000232615 12 1 0.000002252 -0.000014313 -0.000012044 13 1 0.000005396 0.000009152 0.000020109 14 1 0.000003356 0.000029387 0.000035882 15 16 -0.000193758 -0.000016874 0.000132780 16 8 0.000048924 0.000093862 0.000475456 17 1 0.000013228 -0.000033945 -0.000169695 18 1 0.000005222 -0.000003672 -0.000031147 19 8 -0.000273489 0.000356258 -0.000109487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475456 RMS 0.000128268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110033653 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 10.88497 # 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 -0.794027 -0.772011 1.226272 2 6 0 0.531882 -0.448298 0.640942 3 6 0 0.730843 0.816339 0.052991 4 6 0 -0.357796 1.848042 0.065513 5 1 0 1.412763 -2.378677 1.062745 6 1 0 -0.974301 -0.213302 2.162748 7 6 0 1.567489 -1.395660 0.622070 8 6 0 1.962956 1.117666 -0.544331 9 1 0 -0.255165 2.582380 -0.760575 10 6 0 2.991228 0.173509 -0.552970 11 6 0 2.791758 -1.083519 0.029213 12 1 0 2.118876 2.090114 -1.010062 13 1 0 3.945097 0.412101 -1.019661 14 1 0 3.591764 -1.822508 0.014072 15 16 0 -2.072921 -0.289994 -0.003895 16 8 0 -1.687735 1.335041 -0.105009 17 1 0 -0.383228 2.388061 1.035650 18 1 0 -0.901264 -1.841611 1.476107 19 8 0 -1.778236 -1.024142 -1.228918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485070 0.000000 3 C 2.494929 1.408751 0.000000 4 C 2.898678 2.528997 1.499902 0.000000 5 H 2.734600 2.163385 3.419466 4.689831 0.000000 6 H 1.105279 2.153997 2.901508 3.004598 3.405427 7 C 2.516099 1.403686 2.432441 3.812884 1.088328 8 C 3.782441 2.430039 1.402031 2.508236 3.887136 9 H 3.935717 3.430554 2.180138 1.110048 5.542433 10 C 4.288107 2.803651 2.426883 3.795069 3.408188 11 C 3.793131 2.425853 2.803105 4.302913 2.155749 12 H 4.655958 3.418757 2.163150 2.710971 4.976467 13 H 5.376396 3.892034 3.412539 4.664164 4.305529 14 H 4.669917 3.412374 3.892286 5.392088 2.481347 15 S 1.838810 2.688098 3.014681 2.741836 4.201227 16 O 2.647770 2.943371 2.478615 1.435613 4.976790 17 H 3.192358 3.006352 2.162656 1.110600 5.093929 18 H 1.103614 2.166271 3.428372 3.987315 2.411230 19 O 2.657103 3.027312 3.365434 3.455813 4.155594 6 7 8 9 10 6 H 0.000000 7 C 3.198806 0.000000 8 C 4.210371 2.798873 0.000000 9 H 4.108383 4.588963 2.666872 0.000000 10 C 4.821843 2.422817 1.396013 4.047818 0.000000 11 C 4.415026 1.395617 2.420967 4.831803 1.399587 12 H 4.994016 3.888252 1.089437 2.437343 2.154833 13 H 5.892312 3.408270 2.157000 4.734917 1.088390 14 H 5.296725 2.156281 3.407265 5.899320 2.160153 15 S 2.430471 3.855764 4.308349 3.482431 5.114873 16 O 2.837089 4.310667 3.683449 2.009447 4.841748 17 H 2.895999 4.277019 3.100777 1.811238 4.337616 18 H 1.768672 2.650093 4.587292 4.999189 4.830048 19 O 3.578711 3.841622 4.364919 3.942853 4.963775 11 12 13 14 15 11 C 0.000000 12 H 3.406583 0.000000 13 H 2.160372 2.480102 0.000000 14 H 1.089194 4.304284 2.487353 0.000000 15 S 4.929085 4.924271 6.143392 5.868353 0.000000 16 O 5.092475 3.984914 5.780762 6.152836 1.673120 17 H 4.810958 3.245648 5.182965 5.879887 3.332820 18 H 4.038146 5.546237 5.898754 4.724956 2.443503 19 O 4.740387 4.993393 5.904501 5.569498 1.458250 16 17 18 19 16 O 0.000000 17 H 2.027730 0.000000 18 H 3.634499 4.283981 0.000000 19 O 2.614786 4.326366 2.958800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504424 0.7968883 0.6657476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7848238595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000420 -0.000204 -0.000434 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770203331580E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.50D-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 0.000029787 -0.000144370 -0.000120608 2 6 0.000042690 -0.000076490 -0.000088762 3 6 -0.000023455 -0.000062362 -0.000138512 4 6 -0.000097035 -0.000009603 -0.000280108 5 1 0.000008581 0.000009428 0.000010297 6 1 0.000007515 -0.000032189 -0.000016483 7 6 0.000094247 0.000041917 0.000073292 8 6 0.000048823 -0.000074060 -0.000063702 9 1 -0.000052374 -0.000128262 0.000050062 10 6 0.000077992 0.000047410 0.000109177 11 6 0.000133933 0.000067426 0.000191655 12 1 0.000002447 -0.000011908 -0.000009021 13 1 0.000003327 0.000008027 0.000017520 14 1 0.000000715 0.000025274 0.000029240 15 16 -0.000156640 -0.000019020 0.000108389 16 8 0.000092817 0.000096691 0.000415130 17 1 0.000005673 -0.000045895 -0.000177698 18 1 0.000004274 -0.000000547 -0.000027418 19 8 -0.000223317 0.000308536 -0.000082447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415130 RMS 0.000111572 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140432667 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 11.15067 # 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 -0.792547 -0.779462 1.220189 2 6 0 0.532993 -0.451113 0.636444 3 6 0 0.730284 0.812199 0.045601 4 6 0 -0.357255 1.845404 0.050472 5 1 0 1.419289 -2.376489 1.069710 6 1 0 -0.970961 -0.227342 2.161136 7 6 0 1.572558 -1.394590 0.625989 8 6 0 1.964422 1.115244 -0.547370 9 1 0 -0.261857 2.562695 -0.791511 10 6 0 2.996344 0.175238 -0.547483 11 6 0 2.798807 -1.080267 0.038687 12 1 0 2.119147 2.086546 -1.015951 13 1 0 3.951623 0.415811 -1.010252 14 1 0 3.601800 -1.816088 0.030967 15 16 0 -2.076150 -0.290002 -0.001097 16 8 0 -1.691553 1.335416 -0.090091 17 1 0 -0.369245 2.404909 1.009985 18 1 0 -0.898319 -1.850929 1.462968 19 8 0 -1.786249 -1.013337 -1.233779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485136 0.000000 3 C 2.496408 1.408537 0.000000 4 C 2.906482 2.531777 1.500092 0.000000 5 H 2.732281 2.163403 3.419248 4.692476 0.000000 6 H 1.105463 2.153285 2.906951 3.021227 3.394604 7 C 2.514991 1.403906 2.432323 3.814834 1.088350 8 C 3.783523 2.429789 1.402336 2.506138 3.886426 9 H 3.936824 3.428394 2.179297 1.110200 5.539489 10 C 4.288567 2.803943 2.427447 3.793893 3.407891 11 C 3.792658 2.426326 2.803616 4.303535 2.155520 12 H 4.657497 3.418480 2.163283 2.707022 4.975787 13 H 5.376867 3.892325 3.413060 4.662113 4.305334 14 H 4.668953 3.412819 3.892777 5.392682 2.481207 15 S 1.838137 2.690733 3.015477 2.741755 4.209293 16 O 2.645327 2.944172 2.481424 1.435339 4.980032 17 H 3.219253 3.018349 2.162342 1.110790 5.105309 18 H 1.103708 2.165936 3.428341 3.993842 2.408769 19 O 2.657837 3.031949 3.361894 3.444375 4.176089 6 7 8 9 10 6 H 0.000000 7 C 3.191963 0.000000 8 C 4.213669 2.798141 0.000000 9 H 4.123744 4.586337 2.666653 0.000000 10 C 4.820601 2.422511 1.395877 4.046650 0.000000 11 C 4.409469 1.395496 2.420729 4.829914 1.399611 12 H 4.999672 3.887548 1.089466 2.438497 2.154538 13 H 5.890940 3.408047 2.156950 4.733959 1.088388 14 H 5.288844 2.156278 3.407079 5.897293 2.160223 15 S 2.429120 3.863473 4.312697 3.471930 5.123005 16 O 2.833635 4.315104 3.691034 2.010531 4.850938 17 H 2.935295 4.284185 3.087813 1.811578 4.327161 18 H 1.768827 2.648398 4.586384 4.996783 4.828629 19 O 3.578817 3.858196 4.366869 3.912464 4.975631 11 12 13 14 15 11 C 0.000000 12 H 3.406304 0.000000 13 H 2.160442 2.479789 0.000000 14 H 1.089169 4.304050 2.487547 0.000000 15 S 4.938756 4.927314 6.152286 5.879548 0.000000 16 O 5.100534 3.992849 5.791184 6.161674 1.672668 17 H 4.808994 3.224572 5.167956 5.877456 3.346395 18 H 4.036240 5.545614 5.897191 4.722595 2.442799 19 O 4.758822 4.990875 5.917398 5.592411 1.458342 16 17 18 19 16 O 0.000000 17 H 2.025458 0.000000 18 H 3.632356 4.312455 0.000000 19 O 2.614121 4.327445 2.960139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559429 0.7944951 0.6640172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7074557953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000265 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770773248075E-01 A.U. after 15 cycles NFock= 14 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=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=6.31D-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=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024187 -0.000122802 -0.000101147 2 6 0.000035270 -0.000064981 -0.000073347 3 6 -0.000023654 -0.000042697 -0.000113503 4 6 -0.000109078 0.000001182 -0.000248930 5 1 0.000006541 0.000008094 0.000008091 6 1 0.000006540 -0.000028839 -0.000016204 7 6 0.000074799 0.000036881 0.000058370 8 6 0.000042671 -0.000061903 -0.000046846 9 1 -0.000054572 -0.000135551 0.000070207 10 6 0.000061886 0.000043002 0.000093733 11 6 0.000106374 0.000055532 0.000158179 12 1 0.000002450 -0.000009843 -0.000006672 13 1 0.000001659 0.000007018 0.000015310 14 1 -0.000001029 0.000021563 0.000023846 15 16 -0.000126491 -0.000020323 0.000088182 16 8 0.000131938 0.000101440 0.000362620 17 1 -0.000001641 -0.000058966 -0.000186793 18 1 0.000003470 0.000001951 -0.000024145 19 8 -0.000181321 0.000269240 -0.000060951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362620 RMS 0.000098983 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177516872 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.41636 # 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 -0.791150 -0.786864 1.214232 2 6 0 0.534008 -0.453831 0.632088 3 6 0 0.729723 0.808184 0.038469 4 6 0 -0.356944 1.842609 0.034775 5 1 0 1.425371 -2.374401 1.076241 6 1 0 -0.967758 -0.241383 2.159596 7 6 0 1.577317 -1.393554 0.629693 8 6 0 1.965930 1.113000 -0.549995 9 1 0 -0.269270 2.541507 -0.823559 10 6 0 3.001270 0.177006 -0.541958 11 6 0 2.805445 -1.077129 0.047773 12 1 0 2.119612 2.083266 -1.021127 13 1 0 3.957936 0.419548 -1.000815 14 1 0 3.611186 -1.809943 0.047026 15 16 0 -2.079250 -0.290060 0.001710 16 8 0 -1.695007 1.335710 -0.074910 17 1 0 -0.355573 2.422519 0.982384 18 1 0 -0.895436 -1.860149 1.449929 19 8 0 -1.793778 -1.002444 -1.238489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485210 0.000000 3 C 2.497929 1.408321 0.000000 4 C 2.914409 2.534604 1.500298 0.000000 5 H 2.729887 2.163421 3.419027 4.695155 0.000000 6 H 1.105645 2.152607 2.912423 3.038253 3.383857 7 C 2.513841 1.404129 2.432203 3.816811 1.088372 8 C 3.784636 2.429543 1.402645 2.504002 3.885720 9 H 3.937386 3.425816 2.178415 1.110353 5.535992 10 C 4.289021 2.804232 2.428005 3.792685 3.407596 11 C 3.792146 2.426798 2.804124 4.304154 2.155288 12 H 4.659078 3.418203 2.163416 2.702993 4.975110 13 H 5.377330 3.892614 3.413577 4.660015 4.305137 14 H 4.667935 3.413262 3.893262 5.393268 2.481065 15 S 1.837452 2.693199 3.016259 2.741480 4.216808 16 O 2.642757 2.944624 2.484040 1.435058 4.982653 17 H 3.247093 3.031080 2.162156 1.110972 5.117716 18 H 1.103798 2.165620 3.428318 4.000382 2.406293 19 O 2.658492 3.036218 3.358132 3.432204 4.195612 6 7 8 9 10 6 H 0.000000 7 C 3.185201 0.000000 8 C 4.216961 2.797410 0.000000 9 H 4.139031 4.583289 2.666756 0.000000 10 C 4.819401 2.422203 1.395736 4.045565 0.000000 11 C 4.404012 1.395369 2.420491 4.827796 1.399638 12 H 5.005281 3.886845 1.089494 2.440445 2.154240 13 H 5.889608 3.407821 2.156896 4.733223 1.088387 14 H 5.281103 2.156270 3.406890 5.894996 2.160293 15 S 2.427809 3.870729 4.316994 3.460473 5.130830 16 O 2.830041 4.318964 3.698347 2.011753 4.859604 17 H 2.976066 4.292187 3.074476 1.811916 4.316752 18 H 1.768972 2.646697 4.585492 4.993537 4.827208 19 O 3.578897 3.873932 4.368584 3.880191 4.986857 11 12 13 14 15 11 C 0.000000 12 H 3.406025 0.000000 13 H 2.160513 2.479477 0.000000 14 H 1.089144 4.303814 2.487738 0.000000 15 S 4.947913 4.930447 6.160862 5.890090 0.000000 16 O 5.107926 4.000686 5.801070 6.169739 1.672316 17 H 4.807605 3.202451 5.152798 5.875696 3.360189 18 H 4.034313 5.545012 5.895624 4.720201 2.442117 19 O 4.776284 4.988333 5.929651 5.614110 1.458451 16 17 18 19 16 O 0.000000 17 H 2.023144 0.000000 18 H 3.630147 4.341808 0.000000 19 O 2.613548 4.327942 2.961464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613679 0.7922538 0.6623836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6371974232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771265213850E-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=1.03D-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=5.98D-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=2.06D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-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 0.000019835 -0.000105563 -0.000085620 2 6 0.000029053 -0.000055540 -0.000061149 3 6 -0.000024528 -0.000025828 -0.000094096 4 6 -0.000119620 0.000010701 -0.000222246 5 1 0.000005044 0.000006966 0.000006443 6 1 0.000005775 -0.000026025 -0.000015938 7 6 0.000060147 0.000032567 0.000047098 8 6 0.000036919 -0.000052070 -0.000034172 9 1 -0.000056483 -0.000142772 0.000090464 10 6 0.000049400 0.000039290 0.000080954 11 6 0.000085175 0.000046076 0.000132093 12 1 0.000002312 -0.000008149 -0.000004920 13 1 0.000000407 0.000006158 0.000013480 14 1 -0.000002031 0.000018399 0.000019653 15 16 -0.000103107 -0.000020816 0.000072126 16 8 0.000165913 0.000107206 0.000317686 17 1 -0.000008621 -0.000072652 -0.000196025 18 1 0.000002823 0.000003855 -0.000021463 19 8 -0.000148414 0.000238199 -0.000044367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317686 RMS 0.000090328 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219260211 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.68206 # 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 -0.789833 -0.794211 1.208400 2 6 0 0.534937 -0.456460 0.627877 3 6 0 0.729161 0.804288 0.031598 4 6 0 -0.356882 1.839615 0.018501 5 1 0 1.431058 -2.372411 1.082383 6 1 0 -0.964684 -0.255412 2.158124 7 6 0 1.581793 -1.392553 0.633205 8 6 0 1.967458 1.110934 -0.552236 9 1 0 -0.277409 2.518823 -0.856473 10 6 0 3.006003 0.178813 -0.536419 11 6 0 2.811700 -1.074094 0.056488 12 1 0 2.120225 2.080268 -1.025642 13 1 0 3.964023 0.423309 -0.991391 14 1 0 3.619973 -1.804055 0.062290 15 16 0 -2.082229 -0.290156 0.004524 16 8 0 -1.698063 1.335931 -0.059539 17 1 0 -0.342306 2.440684 0.952923 18 1 0 -0.892624 -1.869266 1.436993 19 8 0 -1.800853 -0.991455 -1.243055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485294 0.000000 3 C 2.499481 1.408104 0.000000 4 C 2.922387 2.537448 1.500521 0.000000 5 H 2.727445 2.163441 3.418805 4.697844 0.000000 6 H 1.105827 2.151961 2.917908 3.055577 3.373201 7 C 2.512663 1.404353 2.432082 3.818800 1.088395 8 C 3.785772 2.429302 1.402952 2.501854 3.885023 9 H 3.937318 3.422792 2.177494 1.110504 5.531925 10 C 4.289468 2.804518 2.428554 3.791464 3.407303 11 C 3.791606 2.427264 2.804623 4.304771 2.155055 12 H 4.660688 3.417931 2.163548 2.698927 4.974442 13 H 5.377786 3.892898 3.414086 4.657899 4.304940 14 H 4.666877 3.413700 3.893737 5.393851 2.480921 15 S 1.836756 2.695511 3.017027 2.740975 4.223831 16 O 2.640086 2.944740 2.486436 1.434766 4.984695 17 H 3.275682 3.044446 2.162099 1.111144 5.131030 18 H 1.103886 2.165322 3.428296 4.006862 2.403830 19 O 2.659078 3.040152 3.354162 3.419289 4.214256 6 7 8 9 10 6 H 0.000000 7 C 3.178524 0.000000 8 C 4.220238 2.796687 0.000000 9 H 4.154097 4.579807 2.667234 0.000000 10 C 4.818243 2.421896 1.395592 4.044610 0.000000 11 C 4.398658 1.395238 2.420256 4.825468 1.399667 12 H 5.010832 3.886150 1.089522 2.443276 2.153944 13 H 5.888316 3.407593 2.156840 4.732771 1.088385 14 H 5.273509 2.156259 3.406701 5.892451 2.160364 15 S 2.426542 3.877573 4.321227 3.448051 5.138351 16 O 2.826349 4.322265 3.705323 2.013106 4.867707 17 H 3.018079 4.300940 3.060841 1.812245 4.306434 18 H 1.769109 2.645009 4.584615 4.989369 4.825792 19 O 3.578960 3.888898 4.370062 3.846086 4.997472 11 12 13 14 15 11 C 0.000000 12 H 3.405751 0.000000 13 H 2.160582 2.479168 0.000000 14 H 1.089120 4.303580 2.487924 0.000000 15 S 4.956591 4.933637 6.169120 5.900028 0.000000 16 O 5.114650 4.008331 5.810373 6.177043 1.672079 17 H 4.806767 3.179415 5.137570 5.874580 3.374060 18 H 4.032383 5.544425 5.894062 4.717795 2.441457 19 O 4.792837 4.985740 5.941270 5.634678 1.458577 16 17 18 19 16 O 0.000000 17 H 2.020801 0.000000 18 H 3.627896 4.371824 0.000000 19 O 2.613045 4.327731 2.962784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667227 0.7901567 0.6608463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5740399753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000346 -0.000228 -0.000540 Rot= 1.000000 0.000283 0.000062 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771696949740E-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=1.03D-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=6.04D-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=3.72D-07 Max=3.39D-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 0.000016605 -0.000092665 -0.000074012 2 6 0.000024147 -0.000048338 -0.000051974 3 6 -0.000025639 -0.000011830 -0.000079997 4 6 -0.000128106 0.000018562 -0.000200774 5 1 0.000004008 0.000006063 0.000005264 6 1 0.000005221 -0.000023838 -0.000015775 7 6 0.000049585 0.000029133 0.000039026 8 6 0.000031840 -0.000044302 -0.000024885 9 1 -0.000057843 -0.000149067 0.000109770 10 6 0.000040361 0.000036316 0.000071102 11 6 0.000069802 0.000039159 0.000112705 12 1 0.000002102 -0.000006817 -0.000003652 13 1 -0.000000452 0.000005478 0.000012047 14 1 -0.000002491 0.000015857 0.000016549 15 16 -0.000085959 -0.000020619 0.000060218 16 8 0.000194212 0.000112987 0.000280126 17 1 -0.000015123 -0.000086243 -0.000204381 18 1 0.000002339 0.000005271 -0.000019431 19 8 -0.000124608 0.000214893 -0.000031927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280126 RMS 0.000085023 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.261752384 at pt 273 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 11.94776 # 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 -0.788587 -0.801513 1.202666 2 6 0 0.535796 -0.459018 0.623801 3 6 0 0.728606 0.800502 0.024978 4 6 0 -0.357073 1.836378 0.001750 5 1 0 1.436421 -2.370508 1.088185 6 1 0 -0.961718 -0.269455 2.156706 7 6 0 1.586032 -1.391579 0.636553 8 6 0 1.968993 1.109043 -0.554127 9 1 0 -0.286245 2.494703 -0.889954 10 6 0 3.010556 0.180670 -0.530872 11 6 0 2.817625 -1.071136 0.064873 12 1 0 2.120946 2.077543 -1.029558 13 1 0 3.969894 0.427113 -0.981997 14 1 0 3.628247 -1.798375 0.076845 15 16 0 -2.085107 -0.290273 0.007354 16 8 0 -1.700682 1.336092 -0.044078 17 1 0 -0.329530 2.459151 0.921742 18 1 0 -0.889883 -1.878292 1.424114 19 8 0 -1.807578 -0.980376 -1.247477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485388 0.000000 3 C 2.501054 1.407890 0.000000 4 C 2.930337 2.540277 1.500759 0.000000 5 H 2.724979 2.163463 3.418583 4.700516 0.000000 6 H 1.106007 2.151344 2.923400 3.073104 3.362622 7 C 2.511470 1.404575 2.431959 3.820778 1.088419 8 C 3.786925 2.429071 1.403254 2.499720 3.884340 9 H 3.936553 3.419309 2.176543 1.110650 5.527286 10 C 4.289910 2.804801 2.429086 3.790249 3.407015 11 C 3.791047 2.427722 2.805106 4.305384 2.154822 12 H 4.662314 3.417665 2.163676 2.694872 4.973788 13 H 5.378235 3.893179 3.414582 4.655795 4.304744 14 H 4.665794 3.414131 3.894197 5.394427 2.480775 15 S 1.836056 2.697705 3.017794 2.740215 4.230453 16 O 2.637355 2.944539 2.488586 1.434458 4.986212 17 H 3.304781 3.058311 2.162164 1.111301 5.145084 18 H 1.103972 2.165041 3.428268 4.013201 2.401419 19 O 2.659612 3.043829 3.350059 3.405677 4.232176 6 7 8 9 10 6 H 0.000000 7 C 3.171917 0.000000 8 C 4.223499 2.795978 0.000000 9 H 4.168810 4.575898 2.668133 0.000000 10 C 4.817121 2.421594 1.395447 4.043834 0.000000 11 C 4.393392 1.395107 2.420024 4.822957 1.399697 12 H 5.016323 3.885469 1.089548 2.447056 2.153653 13 H 5.887059 3.407366 2.156781 4.732665 1.088383 14 H 5.266042 2.156246 3.406513 5.889692 2.160435 15 S 2.425315 3.884074 4.325399 3.434699 5.145606 16 O 2.822641 4.325036 3.711902 2.014576 4.875216 17 H 3.061061 4.310317 3.046997 1.812561 4.296247 18 H 1.769239 2.643350 4.583752 4.984213 4.824388 19 O 3.579015 3.903236 4.371372 3.810309 5.007591 11 12 13 14 15 11 C 0.000000 12 H 3.405483 0.000000 13 H 2.160650 2.478868 0.000000 14 H 1.089095 4.303350 2.488104 0.000000 15 S 4.964860 4.936864 6.177094 5.909451 0.000000 16 O 5.120714 4.015689 5.819052 6.183606 1.671972 17 H 4.806426 3.155635 5.122348 5.874042 3.387844 18 H 4.030466 5.543846 5.892512 4.715402 2.440814 19 O 4.808638 4.983137 5.952368 5.654303 1.458720 16 17 18 19 16 O 0.000000 17 H 2.018447 0.000000 18 H 3.625637 4.402248 0.000000 19 O 2.612588 4.326717 2.964087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720233 0.7881862 0.6593954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5174212378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\TS_IRC.chk" B after Tr= 0.000322 -0.000240 -0.000569 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772084916095E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014329 -0.000083831 -0.000066026 2 6 0.000020452 -0.000043144 -0.000045581 3 6 -0.000026743 -0.000000770 -0.000070586 4 6 -0.000134256 0.000024456 -0.000185038 5 1 0.000003341 0.000005368 0.000004452 6 1 0.000004865 -0.000022311 -0.000015798 7 6 0.000042518 0.000026526 0.000033448 8 6 0.000027816 -0.000038329 -0.000018140 9 1 -0.000058494 -0.000153806 0.000127152 10 6 0.000034354 0.000034343 0.000064213 11 6 0.000059276 0.000034466 0.000099195 12 1 0.000001883 -0.000005794 -0.000002745 13 1 -0.000000986 0.000004993 0.000011030 14 1 -0.000002587 0.000013926 0.000014378 15 16 -0.000074254 -0.000019889 0.000052369 16 8 0.000216595 0.000117952 0.000249660 17 1 -0.000021007 -0.000099039 -0.000211087 18 1 0.000002009 0.000006333 -0.000018043 19 8 -0.000109111 0.000198548 -0.000022853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249660 RMS 0.000082211 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 = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300352721 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 12.21346 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 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 -12.21346 2 -0.07176 -11.94776 3 -0.07172 -11.68206 4 -0.07167 -11.41636 5 -0.07161 -11.15067 6 -0.07155 -10.88497 7 -0.07147 -10.61927 8 -0.07138 -10.35357 9 -0.07127 -10.08785 10 -0.07115 -9.82214 11 -0.07101 -9.55642 12 -0.07085 -9.29071 13 -0.07067 -9.02500 14 -0.07046 -8.75930 15 -0.07024 -8.49360 16 -0.06999 -8.22791 17 -0.06971 -7.96224 18 -0.06940 -7.69657 19 -0.06906 -7.43093 20 -0.06869 -7.16531 21 -0.06828 -6.89971 22 -0.06782 -6.63414 23 -0.06732 -6.36859 24 -0.06675 -6.10305 25 -0.06612 -5.83753 26 -0.06541 -5.57204 27 -0.06461 -5.30661 28 -0.06369 -5.04134 29 -0.06261 -4.77646 30 -0.06129 -4.51196 31 -0.05961 -4.24749 32 -0.05738 -3.98320 33 -0.05440 -3.71870 34 -0.05049 -3.45355 35 -0.04566 -3.18805 36 -0.04009 -2.92241 37 -0.03406 -2.65673 38 -0.02786 -2.39103 39 -0.02180 -2.12533 40 -0.01616 -1.85963 41 -0.01122 -1.59393 42 -0.00718 -1.32824 43 -0.00413 -1.06256 44 -0.00205 -0.79690 45 -0.00079 -0.53125 46 -0.00017 -0.26566 47 0.00000 0.00000 48 -0.00013 0.26566 49 -0.00045 0.53130 50 -0.00087 0.79696 51 -0.00135 1.06264 52 -0.00185 1.32832 53 -0.00235 1.59401 54 -0.00282 1.85970 55 -0.00327 2.12539 56 -0.00369 2.39108 57 -0.00407 2.65676 58 -0.00442 2.92245 59 -0.00474 3.18814 60 -0.00503 3.45383 61 -0.00529 3.71952 62 -0.00553 3.98521 63 -0.00574 4.25090 64 -0.00594 4.51659 65 -0.00611 4.78228 66 -0.00627 5.04797 67 -0.00642 5.31366 68 -0.00655 5.57935 69 -0.00667 5.84504 70 -0.00679 6.11072 71 -0.00689 6.37641 72 -0.00698 6.64209 73 -0.00706 6.90777 74 -0.00714 7.17345 75 -0.00721 7.43911 76 -0.00727 7.70476 77 -0.00733 7.97039 78 -0.00739 8.23602 79 -0.00744 8.50162 80 -0.00748 8.76721 81 -0.00753 9.03280 82 -0.00757 9.29838 83 -0.00761 9.56396 84 -0.00765 9.82956 -------------------------------------------------------------------------- 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 -0.788587 -0.801513 1.202666 2 6 0 0.535796 -0.459018 0.623801 3 6 0 0.728606 0.800502 0.024978 4 6 0 -0.357073 1.836378 0.001750 5 1 0 1.436421 -2.370508 1.088185 6 1 0 -0.961718 -0.269455 2.156706 7 6 0 1.586032 -1.391579 0.636553 8 6 0 1.968993 1.109043 -0.554127 9 1 0 -0.286245 2.494703 -0.889954 10 6 0 3.010556 0.180670 -0.530872 11 6 0 2.817625 -1.071136 0.064873 12 1 0 2.120946 2.077543 -1.029558 13 1 0 3.969894 0.427113 -0.981997 14 1 0 3.628247 -1.798375 0.076845 15 16 0 -2.085107 -0.290273 0.007354 16 8 0 -1.700682 1.336092 -0.044078 17 1 0 -0.329530 2.459151 0.921742 18 1 0 -0.889883 -1.878292 1.424114 19 8 0 -1.807578 -0.980376 -1.247477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485388 0.000000 3 C 2.501054 1.407890 0.000000 4 C 2.930337 2.540277 1.500759 0.000000 5 H 2.724979 2.163463 3.418583 4.700516 0.000000 6 H 1.106007 2.151344 2.923400 3.073104 3.362622 7 C 2.511470 1.404575 2.431959 3.820778 1.088419 8 C 3.786925 2.429071 1.403254 2.499720 3.884340 9 H 3.936553 3.419309 2.176543 1.110650 5.527286 10 C 4.289910 2.804801 2.429086 3.790249 3.407015 11 C 3.791047 2.427722 2.805106 4.305384 2.154822 12 H 4.662314 3.417665 2.163676 2.694872 4.973788 13 H 5.378235 3.893179 3.414582 4.655795 4.304744 14 H 4.665794 3.414131 3.894197 5.394427 2.480775 15 S 1.836056 2.697705 3.017794 2.740215 4.230453 16 O 2.637355 2.944539 2.488586 1.434458 4.986212 17 H 3.304781 3.058311 2.162164 1.111301 5.145084 18 H 1.103972 2.165041 3.428268 4.013201 2.401419 19 O 2.659612 3.043829 3.350059 3.405677 4.232176 6 7 8 9 10 6 H 0.000000 7 C 3.171917 0.000000 8 C 4.223499 2.795978 0.000000 9 H 4.168810 4.575898 2.668133 0.000000 10 C 4.817121 2.421594 1.395447 4.043834 0.000000 11 C 4.393392 1.395107 2.420024 4.822957 1.399697 12 H 5.016323 3.885469 1.089548 2.447056 2.153653 13 H 5.887059 3.407366 2.156781 4.732665 1.088383 14 H 5.266042 2.156246 3.406513 5.889692 2.160435 15 S 2.425315 3.884074 4.325399 3.434699 5.145606 16 O 2.822641 4.325036 3.711902 2.014576 4.875216 17 H 3.061061 4.310317 3.046997 1.812561 4.296247 18 H 1.769239 2.643350 4.583752 4.984213 4.824388 19 O 3.579015 3.903236 4.371372 3.810309 5.007591 11 12 13 14 15 11 C 0.000000 12 H 3.405483 0.000000 13 H 2.160650 2.478868 0.000000 14 H 1.089095 4.303350 2.488104 0.000000 15 S 4.964860 4.936864 6.177094 5.909451 0.000000 16 O 5.120714 4.015689 5.819052 6.183606 1.671972 17 H 4.806426 3.155635 5.122348 5.874042 3.387844 18 H 4.030466 5.543846 5.892512 4.715402 2.440814 19 O 4.808638 4.983137 5.952368 5.654303 1.458720 16 17 18 19 16 O 0.000000 17 H 2.018447 0.000000 18 H 3.625637 4.402248 0.000000 19 O 2.612588 4.326717 2.964087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720233 0.7881862 0.6593954 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92022 -0.86487 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60554 -0.57990 -0.56724 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35158 -0.32349 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.609072 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899501 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111336 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.010964 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846203 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807122 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.194253 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125183 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853548 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164453 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.111143 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854431 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777255 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585865 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860771 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810778 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.675146 Mulliken charges: 1 1 C -0.609072 2 C 0.100499 3 C -0.111336 4 C -0.010964 5 H 0.153797 6 H 0.192878 7 C -0.194253 8 C -0.125183 9 H 0.146452 10 C -0.164453 11 C -0.111143 12 H 0.147115 13 H 0.149910 14 H 0.145569 15 S 1.222745 16 O -0.585865 17 H 0.139229 18 H 0.189222 19 O -0.675146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.226972 2 C 0.100499 3 C -0.111336 4 C 0.274718 7 C -0.040456 8 C 0.021932 10 C -0.014543 11 C 0.034426 15 S 1.222745 16 O -0.585865 19 O -0.675146 APT charges: 1 1 C -0.609072 2 C 0.100499 3 C -0.111336 4 C -0.010964 5 H 0.153797 6 H 0.192878 7 C -0.194253 8 C -0.125183 9 H 0.146452 10 C -0.164453 11 C -0.111143 12 H 0.147115 13 H 0.149910 14 H 0.145569 15 S 1.222745 16 O -0.585865 17 H 0.139229 18 H 0.189222 19 O -0.675146 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.226972 2 C 0.100499 3 C -0.111336 4 C 0.274718 7 C -0.040456 8 C 0.021932 10 C -0.014543 11 C 0.034426 15 S 1.222745 16 O -0.585865 19 O -0.675146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7459 Y= 0.9020 Z= 3.7648 Tot= 3.9425 N-N= 3.445174212378D+02 E-N=-6.173568374170D+02 KE=-3.445381169805D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.259 -2.019 97.434 -11.231 -8.921 52.370 This type of calculation cannot be archived. MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 4 minutes 7.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 19:40:12 2018.