Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10424. 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 25-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.85283 0.72399 0.44645 C 1.80165 1.41358 -0.05878 C 0.65605 0.72993 -0.64526 C 0.65605 -0.72992 -0.64526 C 1.80164 -1.41358 -0.05879 C 2.85283 -0.724 0.44645 H -0.60156 2.46557 -0.75835 H 3.71958 1.23182 0.86827 H 1.78391 2.50333 -0.05893 C -0.48516 1.41321 -0.99083 C -0.48517 -1.4132 -0.99084 H 1.7839 -2.50333 -0.05895 H 3.71958 -1.23183 0.86827 H -0.60157 -2.46557 -0.75836 S -1.81078 0. 0.37047 O -1.42182 -0.00001 1.74025 O -3.12575 0. -0.18045 H -1.17755 -1.09226 -1.76334 H -1.17755 1.09227 -1.76333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852833 0.723989 0.446449 2 6 0 1.801646 1.413579 -0.058778 3 6 0 0.656047 0.729925 -0.645261 4 6 0 0.656045 -0.729921 -0.645264 5 6 0 1.801642 -1.413580 -0.058785 6 6 0 2.852831 -0.723995 0.446446 7 1 0 -0.601559 2.465574 -0.758347 8 1 0 3.719583 1.231822 0.868271 9 1 0 1.783907 2.503326 -0.058934 10 6 0 -0.485161 1.413212 -0.990833 11 6 0 -0.485166 -1.413202 -0.990840 12 1 0 1.783900 -2.503327 -0.058946 13 1 0 3.719580 -1.231833 0.868266 14 1 0 -0.601566 -2.465566 -0.758360 15 16 0 -1.810781 0.000000 0.370472 16 8 0 -1.421820 -0.000006 1.740249 17 8 0 -3.125750 0.000000 -0.180451 18 1 0 -1.177548 -1.092258 -1.763342 19 1 0 -1.177547 1.092273 -1.763334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435049 2.827159 2.500191 1.457306 0.000000 6 C 1.447984 2.435049 2.851590 2.453107 1.354911 7 H 4.051848 2.715048 2.146355 3.435920 4.616557 8 H 1.089534 2.137975 3.453684 3.940113 3.396481 9 H 2.136365 1.089891 2.181925 3.474153 3.916946 10 C 3.699056 2.469456 1.374284 2.452506 3.753523 11 C 4.216115 3.753524 2.452506 1.374285 2.469457 12 H 3.437093 3.916946 3.474153 2.181925 1.089891 13 H 2.180463 3.396481 3.940113 3.453684 2.137976 14 H 4.853627 4.616558 3.435920 2.146355 2.715049 15 S 4.720088 3.902831 2.765817 2.765815 3.902828 16 O 4.524461 3.952904 3.246689 3.246686 3.952900 17 O 6.054801 5.127596 3.879540 3.879537 5.127592 18 H 4.942257 4.249748 2.816474 2.177946 3.447366 19 H 4.611154 3.447367 2.177946 2.816475 4.249747 6 7 8 9 10 6 C 0.000000 7 H 4.853626 0.000000 8 H 2.180462 4.779152 0.000000 9 H 3.437093 2.486172 2.494649 0.000000 10 C 4.216114 1.084004 4.600983 2.684298 0.000000 11 C 3.699057 3.887480 5.303995 4.621291 2.826414 12 H 2.136365 5.556038 4.307893 5.006653 4.621291 13 H 1.089534 5.915144 2.463655 4.307893 5.303995 14 H 4.051850 4.931140 5.915145 5.556039 3.887482 15 S 4.720087 2.969092 5.687716 4.401456 2.368035 16 O 4.524459 3.604843 5.358337 4.447518 3.214549 17 O 6.054800 3.575550 7.033903 5.512362 3.102676 18 H 4.611153 3.741650 6.025664 4.960186 2.711743 19 H 4.942257 1.796585 5.561178 3.696790 1.085890 11 12 13 14 15 11 C 0.000000 12 H 2.684299 0.000000 13 H 4.600985 2.494650 0.000000 14 H 1.084005 2.486173 4.779154 0.000000 15 S 2.368030 4.401452 5.687715 2.969087 0.000000 16 O 3.214544 4.447512 5.358334 3.604837 1.423931 17 O 3.102669 5.512356 7.033901 3.575542 1.425714 18 H 1.085890 3.696790 5.561178 1.796585 2.479349 19 H 2.711742 4.960186 6.025665 3.741650 2.479349 16 17 18 19 16 O 0.000000 17 O 2.567580 0.000000 18 H 3.678020 2.737529 0.000000 19 H 3.678021 2.737531 2.184531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052806 0.7011210 0.6546374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7117662287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400173717054E-02 A.U. after 19 cycles NFock= 18 Conv=0.89D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948792 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172171 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125511 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412627 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412628 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834116 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659631 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643900 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672867 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C -0.125513 2 C -0.172170 3 C 0.051208 4 C 0.051209 5 C -0.172171 6 C -0.125511 7 H 0.165884 8 H 0.150227 9 H 0.155486 10 C -0.412627 11 C -0.412628 12 H 0.155486 13 H 0.150227 14 H 0.165884 15 S 1.340369 16 O -0.643900 17 O -0.672867 18 H 0.175703 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024714 2 C -0.016684 3 C 0.051208 4 C 0.051209 5 C -0.016685 6 C 0.024716 10 C -0.071040 11 C -0.071041 15 S 1.340369 16 O -0.643900 17 O -0.672867 APT charges: 1 1 C -0.125513 2 C -0.172170 3 C 0.051208 4 C 0.051209 5 C -0.172171 6 C -0.125511 7 H 0.165884 8 H 0.150227 9 H 0.155486 10 C -0.412627 11 C -0.412628 12 H 0.155486 13 H 0.150227 14 H 0.165884 15 S 1.340369 16 O -0.643900 17 O -0.672867 18 H 0.175703 19 H 0.175703 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024714 2 C -0.016684 3 C 0.051208 4 C 0.051209 5 C -0.016685 6 C 0.024716 10 C -0.071040 11 C -0.071041 15 S 1.340369 16 O -0.643900 17 O -0.672867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377117662287D+02 E-N=-6.035224487714D+02 KE=-3.434125358577D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.066 0.000 83.333 27.282 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000575 0.000002172 -0.000000120 2 6 0.000001739 0.000000690 0.000001736 3 6 -0.000005636 0.000004775 -0.000002416 4 6 -0.000006140 -0.000004408 -0.000002892 5 6 0.000002343 -0.000000770 0.000002220 6 6 -0.000000730 -0.000002660 -0.000000337 7 1 -0.000000481 -0.000000104 0.000000586 8 1 0.000000186 0.000000098 0.000000053 9 1 0.000000004 0.000000136 -0.000000106 10 6 0.000008432 0.000000004 -0.000004300 11 6 0.000009018 -0.000000490 -0.000004057 12 1 0.000000070 -0.000000131 -0.000000084 13 1 -0.000000142 0.000000115 -0.000000104 14 1 -0.000000545 0.000000501 0.000000536 15 16 -0.000005506 -0.000000033 0.000004711 16 8 0.000000135 0.000000008 0.000001510 17 8 -0.000000740 0.000000033 -0.000000133 18 1 -0.000000800 0.000000166 0.000001571 19 1 -0.000000634 -0.000000104 0.000001627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009018 RMS 0.000002672 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 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896774 0.722803 0.426034 2 6 0 1.843979 1.412900 -0.080258 3 6 0 0.701731 0.727126 -0.663483 4 6 0 0.701729 -0.727122 -0.663486 5 6 0 1.843975 -1.412901 -0.080265 6 6 0 2.896772 -0.722809 0.426031 7 1 0 -0.572224 2.455240 -0.758553 8 1 0 3.762677 1.232229 0.847600 9 1 0 1.826517 2.502515 -0.080264 10 6 0 -0.453933 1.404522 -0.998326 11 6 0 -0.453938 -1.404512 -0.998333 12 1 0 1.826510 -2.502516 -0.080276 13 1 0 3.762674 -1.232240 0.847595 14 1 0 -0.572231 -2.455232 -0.758566 15 16 0 -1.758991 0.000000 0.341452 16 8 0 -1.379327 -0.000006 1.716061 17 8 0 -3.080202 0.000000 -0.198868 18 1 0 -1.125756 -1.095225 -1.794442 19 1 0 -1.125755 1.095240 -1.794434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356814 0.000000 3 C 2.450567 1.454362 0.000000 4 C 2.847378 2.494912 1.454249 0.000000 5 C 2.434329 2.825802 2.494912 1.454361 0.000000 6 C 1.445612 2.434329 2.847378 2.450567 1.356814 7 H 4.054446 2.717461 2.149041 3.429202 4.610923 8 H 1.089505 2.138917 3.450782 3.935968 3.396920 9 H 2.137560 1.089755 2.181122 3.469273 3.915455 10 C 3.704157 2.474534 1.380776 2.447770 3.749812 11 C 4.216819 3.749813 2.447770 1.380777 2.474535 12 H 3.435768 3.915455 3.469272 2.181121 1.089755 13 H 2.179378 3.396921 3.935968 3.450782 2.138918 14 H 4.851514 4.610924 3.429202 2.149041 2.717462 15 S 4.712297 3.893009 2.755677 2.755675 3.893006 16 O 4.524562 3.951300 3.243725 3.243723 3.951296 17 O 6.052866 5.124247 3.879123 3.879120 5.124244 18 H 4.941304 4.248346 2.817755 2.180427 3.443635 19 H 4.609764 3.443636 2.180427 2.817755 4.248346 6 7 8 9 10 6 C 0.000000 7 H 4.851513 0.000000 8 H 2.179377 4.781930 0.000000 9 H 3.435767 2.493245 2.494650 0.000000 10 C 4.216818 1.084201 4.606184 2.692374 0.000000 11 C 3.704158 3.869002 5.304688 4.616079 2.809034 12 H 2.137560 5.549174 4.307902 5.005031 4.616078 13 H 1.089506 5.913423 2.464469 4.307902 5.304688 14 H 4.054448 4.910472 5.913423 5.549175 3.869003 15 S 4.712296 2.940515 5.680088 4.392754 2.338988 16 O 4.524560 3.578179 5.358436 4.445991 3.193267 17 O 6.052864 3.554068 7.031250 5.509313 3.083684 18 H 4.609764 3.739688 6.024467 4.959642 2.708114 19 H 4.941305 1.796955 5.558407 3.692521 1.086641 11 12 13 14 15 11 C 0.000000 12 H 2.692375 0.000000 13 H 4.606185 2.494650 0.000000 14 H 1.084202 2.493245 4.781932 0.000000 15 S 2.338983 4.392750 5.680087 2.940511 0.000000 16 O 3.193262 4.445984 5.358434 3.578173 1.426077 17 O 3.083677 5.509307 7.031248 3.554060 1.427426 18 H 1.086641 3.692520 5.558407 1.796955 2.482447 19 H 2.708113 4.959642 6.024469 3.739687 2.482447 16 17 18 19 16 O 0.000000 17 O 2.561236 0.000000 18 H 3.686114 2.750496 0.000000 19 H 3.686114 2.750498 2.190464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207365 0.7029747 0.6560905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0026772958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.082136 0.000000 -0.037861 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.370011435137E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.84D-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 0.000230510 -0.000525151 -0.000002970 2 6 -0.000521363 -0.000138753 -0.000491390 3 6 0.001042254 -0.000967548 0.000636009 4 6 0.001041762 0.000967924 0.000635533 5 6 -0.000520754 0.000138678 -0.000490897 6 6 0.000230368 0.000524657 -0.000003185 7 1 -0.000221821 -0.000202832 0.000295033 8 1 -0.000014783 0.000004737 -0.000004430 9 1 -0.000018226 -0.000016510 -0.000015642 10 6 -0.003545940 -0.002004040 0.002769947 11 6 -0.003545354 0.002003550 0.002770208 12 1 -0.000018160 0.000016511 -0.000015621 13 1 -0.000015115 -0.000004523 -0.000004589 14 1 -0.000221884 0.000203219 0.000294991 15 16 0.005022605 -0.000000078 -0.005390210 16 8 -0.000315562 0.000000033 -0.001237138 17 8 0.000666010 0.000000054 0.000507002 18 1 0.000362641 -0.000212038 -0.000126356 19 1 0.000362812 0.000212110 -0.000126295 ------------------------------------------------------------------- Cartesian Forces: Max 0.005390210 RMS 0.001404556 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 = 0.000004811 at pt 43 Maximum DWI gradient std dev = 0.055050003 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.897388 0.721187 0.425866 2 6 0 1.842512 1.412146 -0.081962 3 6 0 0.704696 0.723811 -0.661234 4 6 0 0.704694 -0.723807 -0.661237 5 6 0 1.842508 -1.412147 -0.081969 6 6 0 2.897386 -0.721193 0.425862 7 1 0 -0.584118 2.445670 -0.741881 8 1 0 3.762019 1.232676 0.847428 9 1 0 1.825539 2.501595 -0.081215 10 6 0 -0.467048 1.395687 -0.986119 11 6 0 -0.467053 -1.395677 -0.986126 12 1 0 1.825532 -2.501596 -0.081227 13 1 0 3.762015 -1.232687 0.847423 14 1 0 -0.584125 -2.445661 -0.741893 15 16 0 -1.751046 0.000000 0.332924 16 8 0 -1.380356 -0.000006 1.712307 17 8 0 -3.078200 0.000000 -0.197264 18 1 0 -1.114949 -1.100659 -1.807487 19 1 0 -1.114948 1.100674 -1.807480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359439 0.000000 3 C 2.447384 1.450513 0.000000 4 C 2.842131 2.488470 1.447618 0.000000 5 C 2.433471 2.824292 2.488470 1.450513 0.000000 6 C 1.442381 2.433471 2.842130 2.447384 1.359439 7 H 4.056890 2.718860 2.152288 3.422443 4.605079 8 H 1.089460 2.140206 3.447061 3.930793 3.397556 9 H 2.139122 1.089582 2.180190 3.463515 3.913779 10 C 3.710536 2.480290 1.389227 2.443518 3.746394 11 C 4.218328 3.746394 2.443518 1.389227 2.480291 12 H 3.433999 3.913779 3.463515 2.180190 1.089582 13 H 2.177823 3.397556 3.930793 3.447061 2.140206 14 H 4.849074 4.605079 3.422443 2.152288 2.718860 15 S 4.704964 3.883291 2.746438 2.746436 3.883289 16 O 4.524836 3.949741 3.241149 3.241147 3.949737 17 O 6.051120 5.120631 3.879365 3.879362 5.120627 18 H 4.940226 4.247140 2.820229 2.183347 3.438167 19 H 4.607676 3.438167 2.183348 2.820230 4.247140 6 7 8 9 10 6 C 0.000000 7 H 4.849073 0.000000 8 H 2.177823 4.783948 0.000000 9 H 3.433999 2.499210 2.494492 0.000000 10 C 4.218328 1.084353 4.612318 2.701451 0.000000 11 C 3.710537 3.850884 5.306148 4.611244 2.791364 12 H 2.139122 5.542411 4.307803 5.003191 4.611244 13 H 1.089460 5.911435 2.465363 4.307803 5.306147 14 H 4.056890 4.891331 5.911436 5.542411 3.850884 15 S 4.704963 2.915172 5.672574 4.384227 2.310080 16 O 4.524834 3.555047 5.358315 4.444377 3.172316 17 O 6.051118 3.535301 7.028475 5.506187 3.064041 18 H 4.607676 3.740822 6.023109 4.960113 2.706689 19 H 4.940226 1.796190 5.554346 3.686330 1.086941 11 12 13 14 15 11 C 0.000000 12 H 2.701452 0.000000 13 H 4.612318 2.494492 0.000000 14 H 1.084353 2.499211 4.783949 0.000000 15 S 2.310075 4.384224 5.672572 2.915167 0.000000 16 O 3.172311 4.444371 5.358312 3.555040 1.428323 17 O 3.064035 5.506182 7.028473 3.535292 1.429138 18 H 1.086941 3.686330 5.554346 1.796190 2.489464 19 H 2.706688 4.960113 6.023109 3.740821 2.489465 16 17 18 19 16 O 0.000000 17 O 2.555217 0.000000 18 H 3.697408 2.767422 0.000000 19 H 3.697409 2.767425 2.201333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360077 0.7046819 0.6575020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2770718895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= -0.000057 0.000000 0.000048 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.263613964745E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484433 -0.001129467 -0.000036299 2 6 -0.001057013 -0.000385390 -0.001119754 3 6 0.002108036 -0.001976007 0.001447626 4 6 0.002108063 0.001976024 0.001447610 5 6 -0.001057011 0.000385399 -0.001119740 6 6 0.000484439 0.001129435 -0.000036310 7 1 -0.000536567 -0.000453551 0.000725961 8 1 -0.000035988 0.000017576 -0.000004042 9 1 -0.000045931 -0.000042685 -0.000039191 10 6 -0.007997756 -0.004962285 0.006701319 11 6 -0.007997649 0.004962225 0.006701354 12 1 -0.000045933 0.000042685 -0.000039190 13 1 -0.000035988 -0.000017577 -0.000004045 14 1 -0.000536552 0.000453547 0.000725962 15 16 0.011913833 -0.000000025 -0.012765266 16 8 -0.000749123 0.000000046 -0.002867449 17 8 0.001569649 0.000000053 0.001176819 18 1 0.000713522 -0.000392575 -0.000447685 19 1 0.000713538 0.000392574 -0.000447678 ------------------------------------------------------------------- Cartesian Forces: Max 0.012765266 RMS 0.003290730 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 = 0.000005562 at pt 69 Maximum DWI gradient std dev = 0.025483255 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.898148 0.719309 0.425760 2 6 0 1.840867 1.411414 -0.083866 3 6 0 0.708099 0.720451 -0.658741 4 6 0 0.708097 -0.720446 -0.658744 5 6 0 1.840863 -1.411415 -0.083872 6 6 0 2.898146 -0.719315 0.425756 7 1 0 -0.595012 2.436637 -0.726788 8 1 0 3.761263 1.233141 0.847434 9 1 0 1.824592 2.500685 -0.081997 10 6 0 -0.480590 1.386923 -0.974154 11 6 0 -0.480594 -1.386913 -0.974160 12 1 0 1.824586 -2.500686 -0.082008 13 1 0 3.761259 -1.233152 0.847429 14 1 0 -0.595019 -2.436629 -0.726801 15 16 0 -1.743281 0.000000 0.324600 16 8 0 -1.381314 -0.000006 1.708626 17 8 0 -3.076159 0.000000 -0.195755 18 1 0 -1.102868 -1.107440 -1.820759 19 1 0 -1.102866 1.107455 -1.820752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362560 0.000000 3 C 2.443861 1.446055 0.000000 4 C 2.836435 2.481629 1.440897 0.000000 5 C 2.432603 2.822828 2.481628 1.446055 0.000000 6 C 1.438624 2.432603 2.836435 2.443861 1.362560 7 H 4.059525 2.719915 2.155928 3.416123 4.599384 8 H 1.089404 2.141733 3.442851 3.925162 3.398373 9 H 2.140944 1.089395 2.179088 3.457584 3.912134 10 C 3.717705 2.486438 1.398804 2.439972 3.743319 11 C 4.220408 3.743319 2.439972 1.398804 2.486439 12 H 3.432016 3.912134 3.457584 2.179088 1.089395 13 H 2.175975 3.398373 3.925162 3.442851 2.141733 14 H 4.846705 4.599384 3.416123 2.155928 2.719916 15 S 4.697925 3.873636 2.737750 2.737748 3.873633 16 O 4.525147 3.948111 3.238692 3.238690 3.948107 17 O 6.049465 5.116811 3.879950 3.879948 5.116808 18 H 4.938824 4.245821 2.823308 2.186238 3.431432 19 H 4.604952 3.431433 2.186238 2.823309 4.245821 6 7 8 9 10 6 C 0.000000 7 H 4.846704 0.000000 8 H 2.175975 4.785782 0.000000 9 H 3.432016 2.504864 2.494234 0.000000 10 C 4.220408 1.084519 4.618998 2.711139 0.000000 11 C 3.717706 3.833252 5.308130 4.606871 2.773836 12 H 2.140944 5.536006 4.307674 5.001372 4.606871 13 H 1.089404 5.909535 2.466293 4.307674 5.308130 14 H 4.059526 4.873266 5.909536 5.536006 3.833252 15 S 4.697924 2.891564 5.665156 4.375897 2.281382 16 O 4.525145 3.533658 5.358022 4.442704 3.151536 17 O 6.049464 3.517853 7.025612 5.503066 3.044083 18 H 4.604951 3.743684 6.021407 4.961037 2.706624 19 H 4.938824 1.794825 5.549303 3.678909 1.087225 11 12 13 14 15 11 C 0.000000 12 H 2.711140 0.000000 13 H 4.618999 2.494234 0.000000 14 H 1.084519 2.504864 4.785782 0.000000 15 S 2.281378 4.375893 5.665155 2.891558 0.000000 16 O 3.151531 4.442698 5.358019 3.533652 1.430576 17 O 3.044077 5.503060 7.025609 3.517844 1.430850 18 H 1.087225 3.678909 5.549303 1.794825 2.497823 19 H 2.706624 4.961037 6.021407 3.743684 2.497824 16 17 18 19 16 O 0.000000 17 O 2.549346 0.000000 18 H 3.709515 2.785847 0.000000 19 H 3.709516 2.785850 2.214895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511287 0.7063155 0.6588671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5414298246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.609982175320E-03 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000842837 -0.001954891 -0.000063511 2 6 -0.001728484 -0.000671306 -0.001964193 3 6 0.003434143 -0.003028700 0.002538492 4 6 0.003434173 0.003028694 0.002538492 5 6 -0.001728478 0.000671315 -0.001964194 6 6 0.000842849 0.001954872 -0.000063508 7 1 -0.000859543 -0.000735565 0.001165420 8 1 -0.000066525 0.000036106 0.000006929 9 1 -0.000077713 -0.000073189 -0.000057485 10 6 -0.013394165 -0.008527130 0.011343277 11 6 -0.013394090 0.008527059 0.011343329 12 1 -0.000077715 0.000073191 -0.000057484 13 1 -0.000066523 -0.000036108 0.000006928 14 1 -0.000859523 0.000735555 0.001165412 15 16 0.019850865 -0.000000004 -0.021294660 16 8 -0.001179373 0.000000054 -0.004804181 17 8 0.002719787 0.000000056 0.001877887 18 1 0.001153739 -0.000664556 -0.000858472 19 1 0.001153739 0.000664546 -0.000858479 ------------------------------------------------------------------- Cartesian Forces: Max 0.021294660 RMS 0.005514423 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 = 0.000003321 at pt 70 Maximum DWI gradient std dev = 0.010989952 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899015 0.717268 0.425680 2 6 0 1.839121 1.410717 -0.085920 3 6 0 0.711634 0.717344 -0.656047 4 6 0 0.711632 -0.717340 -0.656051 5 6 0 1.839118 -1.410718 -0.085927 6 6 0 2.899013 -0.717275 0.425677 7 1 0 -0.605344 2.427891 -0.712680 8 1 0 3.760424 1.233638 0.847589 9 1 0 1.823689 2.499811 -0.082644 10 6 0 -0.494349 1.378120 -0.962292 11 6 0 -0.494353 -1.378110 -0.962299 12 1 0 1.823682 -2.499812 -0.082655 13 1 0 3.760421 -1.233649 0.847583 14 1 0 -0.605351 -2.427883 -0.712693 15 16 0 -1.735626 0.000000 0.316378 16 8 0 -1.382186 -0.000006 1.704901 17 8 0 -3.074022 0.000000 -0.194345 18 1 0 -1.090058 -1.115164 -1.833482 19 1 0 -1.090056 1.115179 -1.833475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366008 0.000000 3 C 2.440239 1.441193 0.000000 4 C 2.830704 2.474854 1.434684 0.000000 5 C 2.431758 2.821434 2.474854 1.441193 0.000000 6 C 1.434543 2.431758 2.830704 2.440239 1.366008 7 H 4.062342 2.720824 2.159539 3.410295 4.593814 8 H 1.089345 2.143409 3.438401 3.919487 3.399337 9 H 2.142936 1.089208 2.177761 3.451887 3.910560 10 C 3.725333 2.492825 1.408831 2.437032 3.740414 11 C 4.222800 3.740414 2.437032 1.408832 2.492825 12 H 3.429920 3.910560 3.451887 2.177761 1.089208 13 H 2.173960 3.399337 3.919487 3.438401 2.143409 14 H 4.844424 4.593815 3.410295 2.159540 2.720825 15 S 4.691089 3.864037 2.729336 2.729335 3.864035 16 O 4.525435 3.946391 3.236163 3.236160 3.946387 17 O 6.047815 5.112813 3.880585 3.880583 5.112809 18 H 4.937036 4.244307 2.826753 2.188766 3.423649 19 H 4.601609 3.423649 2.188766 2.826753 4.244307 6 7 8 9 10 6 C 0.000000 7 H 4.844424 0.000000 8 H 2.173960 4.787548 0.000000 9 H 3.429919 2.510442 2.493886 0.000000 10 C 4.222800 1.084733 4.625975 2.721263 0.000000 11 C 3.725334 3.815793 5.310373 4.602758 2.756230 12 H 2.142936 5.529860 4.307548 4.999622 4.602758 13 H 1.089345 5.907724 2.467287 4.307548 5.310372 14 H 4.062343 4.855774 5.907724 5.529861 3.815793 15 S 4.691088 2.868999 5.657793 4.367722 2.252772 16 O 4.525434 3.513241 5.357546 4.440949 3.130719 17 O 6.047814 3.501099 7.022617 5.499918 3.023849 18 H 4.601608 3.747584 6.019318 4.962197 2.707454 19 H 4.937036 1.792858 5.543401 3.670494 1.087642 11 12 13 14 15 11 C 0.000000 12 H 2.721264 0.000000 13 H 4.625975 2.493886 0.000000 14 H 1.084733 2.510442 4.787548 0.000000 15 S 2.252767 4.367718 5.657791 2.868994 0.000000 16 O 3.130714 4.440943 5.357544 3.513235 1.432799 17 O 3.023844 5.499913 7.022614 3.501091 1.432530 18 H 1.087642 3.670494 5.543401 1.792858 2.506442 19 H 2.707453 4.962197 6.019319 3.747583 2.506443 16 17 18 19 16 O 0.000000 17 O 2.543510 0.000000 18 H 3.721434 2.804724 0.000000 19 H 3.721435 2.804726 2.230344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662493 0.7079203 0.6602028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8031850265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.246454931397E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001249950 -0.002831144 -0.000104891 2 6 -0.002408749 -0.000908396 -0.002886187 3 6 0.004654753 -0.003723492 0.003772479 4 6 0.004654782 0.003723466 0.003772489 5 6 -0.002408738 0.000908406 -0.002886193 6 6 0.001249960 0.002831131 -0.000104884 7 1 -0.001175388 -0.001012044 0.001578754 8 1 -0.000101016 0.000058314 0.000024728 9 1 -0.000104441 -0.000098892 -0.000068602 10 6 -0.018855427 -0.012194345 0.016054735 11 6 -0.018855344 0.012194250 0.016054811 12 1 -0.000104442 0.000098896 -0.000068602 13 1 -0.000101012 -0.000058317 0.000024730 14 1 -0.001175364 0.001012031 0.001578740 15 16 0.027737973 0.000000026 -0.029881301 16 8 -0.001501964 0.000000063 -0.006936535 17 8 0.004042113 0.000000059 0.002482382 18 1 0.001601176 -0.000976796 -0.001203320 19 1 0.001601177 0.000976784 -0.001203331 ------------------------------------------------------------------- Cartesian Forces: Max 0.029881301 RMS 0.007754511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002983 at pt 13 Maximum DWI gradient std dev = 0.007489666 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899944 0.715171 0.425588 2 6 0 1.837364 1.410073 -0.088071 3 6 0 0.715014 0.714709 -0.653192 4 6 0 0.715012 -0.714705 -0.653196 5 6 0 1.837360 -1.410074 -0.088077 6 6 0 2.899942 -0.715177 0.425585 7 1 0 -0.615532 2.419211 -0.699002 8 1 0 3.759525 1.234179 0.847849 9 1 0 1.822846 2.498998 -0.083193 10 6 0 -0.508144 1.369177 -0.950394 11 6 0 -0.508148 -1.369168 -0.950401 12 1 0 1.822840 -2.498999 -0.083204 13 1 0 3.759521 -1.234190 0.847844 14 1 0 -0.615538 -2.419203 -0.699015 15 16 0 -1.728012 0.000000 0.308155 16 8 0 -1.382963 -0.000006 1.701016 17 8 0 -3.071735 0.000000 -0.193027 18 1 0 -1.077019 -1.123477 -1.845027 19 1 0 -1.077017 1.123491 -1.845020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369603 0.000000 3 C 2.436737 1.436163 0.000000 4 C 2.825288 2.468547 1.429414 0.000000 5 C 2.430968 2.820147 2.468547 1.436163 0.000000 6 C 1.430348 2.430968 2.825287 2.436737 1.369603 7 H 4.065345 2.721818 2.162816 3.404978 4.588391 8 H 1.089290 2.145131 3.433951 3.914121 3.400405 9 H 2.145003 1.089032 2.176207 3.446750 3.909102 10 C 3.733111 2.499337 1.418722 2.434544 3.737542 11 C 4.225270 3.737542 2.434544 1.418723 2.499337 12 H 3.427814 3.909102 3.446750 2.176207 1.089032 13 H 2.171907 3.400405 3.914121 3.433951 2.145131 14 H 4.842277 4.588391 3.404978 2.162817 2.721819 15 S 4.684361 3.854504 2.720914 2.720912 3.854502 16 O 4.525647 3.944573 3.233360 3.233358 3.944569 17 O 6.046083 5.108677 3.880983 3.880981 5.108673 18 H 4.934831 4.242570 2.830332 2.190646 3.415057 19 H 4.597674 3.415058 2.190646 2.830332 4.242570 6 7 8 9 10 6 C 0.000000 7 H 4.842277 0.000000 8 H 2.171907 4.789381 0.000000 9 H 3.427814 2.516203 2.493457 0.000000 10 C 4.225270 1.085034 4.633023 2.731675 0.000000 11 C 3.733112 3.798229 5.312641 4.598727 2.738346 12 H 2.145003 5.523916 4.307462 4.997996 4.598727 13 H 1.089290 5.906028 2.468369 4.307462 5.312641 14 H 4.065345 4.838413 5.906028 5.523916 3.798230 15 S 4.684360 2.846850 5.650445 4.359671 2.224111 16 O 4.525646 3.493085 5.356891 4.439102 3.109653 17 O 6.046081 3.484469 7.019454 5.496725 3.003373 18 H 4.597674 3.751930 6.016833 4.963426 2.708747 19 H 4.934831 1.790311 5.536780 3.661320 1.088271 11 12 13 14 15 11 C 0.000000 12 H 2.731676 0.000000 13 H 4.633023 2.493457 0.000000 14 H 1.085035 2.516203 4.789381 0.000000 15 S 2.224106 4.359667 5.650443 2.846845 0.000000 16 O 3.109648 4.439096 5.356889 3.493079 1.434963 17 O 3.003367 5.496719 7.019452 3.484461 1.434147 18 H 1.088271 3.661319 5.536780 1.790311 2.514395 19 H 2.708746 4.963426 6.016833 3.751929 2.514396 16 17 18 19 16 O 0.000000 17 O 2.537588 0.000000 18 H 3.732319 2.823154 0.000000 19 H 3.732320 2.823156 2.246968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815260 0.7095388 0.6615255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0691424129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.651376878278E-02 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001613611 -0.003529994 -0.000191120 2 6 -0.002924408 -0.001034039 -0.003703103 3 6 0.005338101 -0.003810171 0.004953988 4 6 0.005338129 0.003810155 0.004953995 5 6 -0.002924390 0.001034073 -0.003703096 6 6 0.001613651 0.003529965 -0.000191100 7 1 -0.001470668 -0.001259702 0.001947115 8 1 -0.000132621 0.000081131 0.000043225 9 1 -0.000119186 -0.000112752 -0.000074222 10 6 -0.023429622 -0.015507678 0.020255383 11 6 -0.023429524 0.015507553 0.020255462 12 1 -0.000119186 0.000112742 -0.000074222 13 1 -0.000132628 -0.000081127 0.000043219 14 1 -0.001470646 0.001259674 0.001947122 15 16 0.034578771 -0.000000018 -0.037525637 16 8 -0.001651040 0.000000097 -0.009113042 17 8 0.005419167 0.000000085 0.002905909 18 1 0.001951238 -0.001255554 -0.001364938 19 1 0.001951251 0.001255560 -0.001364938 ------------------------------------------------------------------- Cartesian Forces: Max 0.037525637 RMS 0.009704900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005113 at pt 27 Maximum DWI gradient std dev = 0.005919458 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22130 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900900 0.713107 0.425451 2 6 0 1.835667 1.409503 -0.090265 3 6 0 0.718032 0.712634 -0.650200 4 6 0 0.718030 -0.712629 -0.650203 5 6 0 1.835664 -1.409504 -0.090272 6 6 0 2.900898 -0.713114 0.425447 7 1 0 -0.625874 2.410448 -0.685344 8 1 0 3.758588 1.234769 0.848174 9 1 0 1.822088 2.498271 -0.083680 10 6 0 -0.521835 1.360046 -0.938367 11 6 0 -0.521839 -1.360037 -0.938373 12 1 0 1.822081 -2.498272 -0.083691 13 1 0 3.758584 -1.234780 0.848169 14 1 0 -0.625881 -2.410440 -0.685357 15 16 0 -1.720393 0.000000 0.299854 16 8 0 -1.383635 -0.000006 1.696884 17 8 0 -3.069264 0.000000 -0.191793 18 1 0 -1.064204 -1.132073 -1.854927 19 1 0 -1.064202 1.132087 -1.854920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373190 0.000000 3 C 2.433503 1.431175 0.000000 4 C 2.820404 2.462943 1.425263 0.000000 5 C 2.430263 2.819006 2.462943 1.431175 0.000000 6 C 1.426221 2.430263 2.820404 2.433503 1.373190 7 H 4.068534 2.723086 2.165616 3.400136 4.583155 8 H 1.089245 2.146817 3.429684 3.909282 3.401543 9 H 2.147059 1.088873 2.174485 3.442350 3.907804 10 C 3.740808 2.505901 1.428094 2.432342 3.734631 11 C 4.227657 3.734632 2.432342 1.428095 2.505901 12 H 3.425790 3.907804 3.442350 2.174485 1.088873 13 H 2.169925 3.401543 3.909282 3.429684 2.146817 14 H 4.840313 4.583156 3.400136 2.165616 2.723086 15 S 4.677675 3.845056 2.712262 2.712260 3.845053 16 O 4.525739 3.942655 3.230118 3.230116 3.942651 17 O 6.044202 5.104445 3.880927 3.880925 5.104442 18 H 4.932227 4.240624 2.833844 2.191723 3.405908 19 H 4.593220 3.405908 2.191723 2.833844 4.240624 6 7 8 9 10 6 C 0.000000 7 H 4.840312 0.000000 8 H 2.169925 4.791389 0.000000 9 H 3.425790 2.522346 2.492955 0.000000 10 C 4.227657 1.085444 4.639983 2.742266 0.000000 11 C 3.740808 3.780397 5.314774 4.594675 2.720083 12 H 2.147059 5.518153 4.307439 4.996544 4.594675 13 H 1.089245 5.904475 2.469549 4.307439 5.314774 14 H 4.068535 4.820889 5.904476 5.518153 3.780398 15 S 4.677674 2.824685 5.643096 4.351738 2.195326 16 O 4.525738 3.472679 5.356065 4.437167 3.088201 17 O 6.044200 3.467565 7.016106 5.493484 2.982699 18 H 4.593220 3.756263 6.013985 4.964614 2.710148 19 H 4.932227 1.787245 5.529608 3.651633 1.089127 11 12 13 14 15 11 C 0.000000 12 H 2.742266 0.000000 13 H 4.639983 2.492955 0.000000 14 H 1.085444 2.522346 4.791389 0.000000 15 S 2.195322 4.351734 5.643095 2.824681 0.000000 16 O 3.088197 4.437161 5.356063 3.472673 1.437045 17 O 2.982693 5.493479 7.016104 3.467557 1.435678 18 H 1.089127 3.651632 5.529608 1.787245 2.520963 19 H 2.710147 4.964614 6.013985 3.756262 2.520964 16 17 18 19 16 O 0.000000 17 O 2.531491 0.000000 18 H 3.741520 2.840400 0.000000 19 H 3.741522 2.840402 2.264160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970778 0.7112014 0.6628469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3442139877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113517115014E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001875372 -0.003932460 -0.000336953 2 6 -0.003193733 -0.001030061 -0.004306249 3 6 0.005337164 -0.003364154 0.005967147 4 6 0.005337187 0.003364114 0.005967158 5 6 -0.003193715 0.001030080 -0.004306249 6 6 0.001875392 0.003932445 -0.000336938 7 1 -0.001733240 -0.001465457 0.002262701 8 1 -0.000156608 0.000101700 0.000057233 9 1 -0.000120063 -0.000113034 -0.000077607 10 6 -0.026660986 -0.018195391 0.023648020 11 6 -0.026660865 0.018195233 0.023648107 12 1 -0.000120062 0.000113039 -0.000077608 13 1 -0.000156603 -0.000101703 0.000057234 14 1 -0.001733212 0.001465437 0.002262690 15 16 0.039882216 0.000000030 -0.043711573 16 8 -0.001614166 0.000000103 -0.011202254 17 8 0.006741799 0.000000086 0.003124252 18 1 0.002147057 -0.001457042 -0.001319549 19 1 0.002147064 0.001457035 -0.001319564 ------------------------------------------------------------------- Cartesian Forces: Max 0.043711573 RMS 0.011217987 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004699347 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.901856 0.711140 0.425243 2 6 0 1.834076 1.409023 -0.092466 3 6 0 0.720573 0.711101 -0.647078 4 6 0 0.720571 -0.711096 -0.647082 5 6 0 1.834072 -1.409024 -0.092473 6 6 0 2.901854 -0.711146 0.425240 7 1 0 -0.636536 2.401536 -0.671452 8 1 0 3.757636 1.235402 0.848526 9 1 0 1.821434 2.497652 -0.084138 10 6 0 -0.535325 1.350731 -0.926167 11 6 0 -0.535329 -1.350722 -0.926173 12 1 0 1.821427 -2.497653 -0.084149 13 1 0 3.757632 -1.235413 0.848520 14 1 0 -0.636542 -2.401528 -0.671464 15 16 0 -1.712752 0.000000 0.291438 16 8 0 -1.384193 -0.000006 1.692451 17 8 0 -3.066589 0.000000 -0.190644 18 1 0 -1.051985 -1.140727 -1.862905 19 1 0 -1.051983 1.140742 -1.862899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376669 0.000000 3 C 2.430610 1.426386 0.000000 4 C 2.816139 2.458128 1.422197 0.000000 5 C 2.429668 2.818046 2.458128 1.426386 0.000000 6 C 1.422285 2.429667 2.816139 2.430610 1.376669 7 H 4.071903 2.724744 2.167927 3.395705 4.578153 8 H 1.089210 2.148416 3.425708 3.905056 3.402729 9 H 2.149048 1.088734 2.172685 3.438731 3.906705 10 C 3.748279 2.512472 1.436766 2.430287 3.731667 11 C 4.229874 3.731667 2.430287 1.436767 2.512472 12 H 3.423909 3.906705 3.438731 2.172685 1.088734 13 H 2.168083 3.402729 3.905056 3.425708 2.148416 14 H 4.838566 4.578153 3.395705 2.167927 2.724744 15 S 4.670999 3.835716 2.703248 2.703246 3.835713 16 O 4.525677 3.940627 3.226315 3.226312 3.940623 17 O 6.042133 5.100147 3.880283 3.880281 5.100144 18 H 4.929289 4.238517 2.837158 2.191977 3.396430 19 H 4.588354 3.396431 2.191978 2.837158 4.238517 6 7 8 9 10 6 C 0.000000 7 H 4.838566 0.000000 8 H 2.168083 4.793635 0.000000 9 H 3.423909 2.528990 2.492391 0.000000 10 C 4.229874 1.085962 4.646757 2.752954 0.000000 11 C 3.748280 3.762255 5.316685 4.590570 2.701453 12 H 2.149048 5.512581 4.307492 4.995304 4.590570 13 H 1.089210 5.903086 2.470816 4.307492 5.316685 14 H 4.071903 4.803064 5.903086 5.512582 3.762255 15 S 4.670998 2.802280 5.635753 4.343938 2.166418 16 O 4.525675 3.451728 5.355076 4.435155 3.066304 17 O 6.042132 3.450175 7.012570 5.490207 2.961885 18 H 4.588353 3.760291 6.010849 4.965718 2.711417 19 H 4.929289 1.783744 5.522066 3.641665 1.090182 11 12 13 14 15 11 C 0.000000 12 H 2.752954 0.000000 13 H 4.646757 2.492391 0.000000 14 H 1.085962 2.528990 4.793636 0.000000 15 S 2.166414 4.343934 5.635751 2.802275 0.000000 16 O 3.066300 4.435149 5.355074 3.451722 1.439024 17 O 2.961880 5.490202 7.012568 3.450168 1.437107 18 H 1.090182 3.641664 5.522066 1.783744 2.525681 19 H 2.711416 4.965718 6.010849 3.760290 2.525683 16 17 18 19 16 O 0.000000 17 O 2.525174 0.000000 18 H 3.748622 2.855932 0.000000 19 H 3.748623 2.855935 2.281469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129731 0.7129259 0.6641727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6312065883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.167597906708E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002022344 -0.004040546 -0.000539524 2 6 -0.003234501 -0.000913245 -0.004675641 3 6 0.004760159 -0.002625756 0.006790362 4 6 0.004760178 0.002625712 0.006790373 5 6 -0.003234479 0.000913269 -0.004675641 6 6 0.002022369 0.004040530 -0.000539506 7 1 -0.001953233 -0.001622490 0.002524191 8 1 -0.000171439 0.000118008 0.000063802 9 1 -0.000109144 -0.000101946 -0.000081725 10 6 -0.028552665 -0.020154259 0.026178216 11 6 -0.028552516 0.020154064 0.026178295 12 1 -0.000109143 0.000101946 -0.000081726 13 1 -0.000171438 -0.000118009 0.000063801 14 1 -0.001953203 0.001622463 0.002524181 15 16 0.043584758 0.000000055 -0.048332654 16 8 -0.001409319 0.000000115 -0.013113377 17 8 0.007932796 0.000000094 0.003146426 18 1 0.002184232 -0.001573374 -0.001109920 19 1 0.002184244 0.001573369 -0.001109931 ------------------------------------------------------------------- Cartesian Forces: Max 0.048332654 RMS 0.012281592 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 = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792148 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70985 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.902793 0.709306 0.424945 2 6 0 1.832610 1.408646 -0.094647 3 6 0 0.722584 0.710043 -0.643821 4 6 0 0.722583 -0.710039 -0.643824 5 6 0 1.832606 -1.408647 -0.094653 6 6 0 2.902791 -0.709313 0.424942 7 1 0 -0.647584 2.392462 -0.657167 8 1 0 3.756688 1.236070 0.848868 9 1 0 1.820900 2.497152 -0.084597 10 6 0 -0.548551 1.341273 -0.913777 11 6 0 -0.548555 -1.341264 -0.913783 12 1 0 1.820894 -2.497153 -0.084608 13 1 0 3.756685 -1.236081 0.848862 14 1 0 -0.647590 -2.392455 -0.657180 15 16 0 -1.705091 0.000000 0.282892 16 8 0 -1.384620 -0.000006 1.687683 17 8 0 -3.063706 0.000000 -0.189592 18 1 0 -1.040652 -1.149292 -1.868840 19 1 0 -1.040650 1.149306 -1.868834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379980 0.000000 3 C 2.428079 1.421898 0.000000 4 C 2.812495 2.454095 1.420082 0.000000 5 C 2.429199 2.817293 2.454095 1.421898 0.000000 6 C 1.418619 2.429199 2.812494 2.428079 1.379980 7 H 4.075433 2.726845 2.169810 3.391615 4.573423 8 H 1.089187 2.149903 3.422077 3.901444 3.403947 9 H 2.150934 1.088615 2.170895 3.435856 3.905829 10 C 3.755441 2.519016 1.444685 2.428279 3.728664 11 C 4.231883 3.728664 2.428279 1.444685 2.519016 12 H 3.422211 3.905829 3.435856 2.170895 1.088615 13 H 2.166418 3.403947 3.901444 3.422077 2.149903 14 H 4.837058 4.573423 3.391615 2.169810 2.726845 15 S 4.664321 3.826505 2.693802 2.693800 3.826503 16 O 4.525432 3.938472 3.221861 3.221859 3.938468 17 O 6.039857 5.095802 3.878979 3.878977 5.095799 18 H 4.926113 4.236324 2.840211 2.191484 3.386829 19 H 4.583204 3.386830 2.191484 2.840211 4.236324 6 7 8 9 10 6 C 0.000000 7 H 4.837058 0.000000 8 H 2.166418 4.796144 0.000000 9 H 3.422211 2.536180 2.491778 0.000000 10 C 4.231883 1.086579 4.653286 2.763674 0.000000 11 C 3.755441 3.743845 5.318337 4.586426 2.682538 12 H 2.150934 5.507226 4.307625 4.994304 4.586426 13 H 1.089187 5.901867 2.472151 4.307625 5.318337 14 H 4.075433 4.784917 5.901867 5.507227 3.743845 15 S 4.664320 2.779552 5.628430 4.336292 2.137432 16 O 4.525431 3.430079 5.353928 4.433072 3.043950 17 O 6.039856 3.432221 7.008854 5.486908 2.940996 18 H 4.583204 3.763865 6.007525 4.966745 2.712420 19 H 4.926113 1.779908 5.514334 3.631619 1.091396 11 12 13 14 15 11 C 0.000000 12 H 2.763674 0.000000 13 H 4.653286 2.491778 0.000000 14 H 1.086579 2.536180 4.796144 0.000000 15 S 2.137428 4.336288 5.628429 2.779547 0.000000 16 O 3.043946 4.433066 5.353925 3.430074 1.440881 17 O 2.940991 5.486903 7.008852 3.432214 1.438428 18 H 1.091396 3.631619 5.514334 1.779908 2.528301 19 H 2.712420 4.966745 6.007525 3.763864 2.528302 16 17 18 19 16 O 0.000000 17 O 2.518628 0.000000 18 H 3.753402 2.869407 0.000000 19 H 3.753404 2.869410 2.298598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292436 0.7147216 0.6655048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9314569810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.225353470366E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002066106 -0.003915188 -0.000787851 2 6 -0.003109430 -0.000716071 -0.004839286 3 6 0.003807444 -0.001820477 0.007448934 4 6 0.003807461 0.001820429 0.007448942 5 6 -0.003109403 0.000716093 -0.004839286 6 6 0.002066131 0.003915175 -0.000787834 7 1 -0.002123432 -0.001728477 0.002733014 8 1 -0.000177268 0.000129048 0.000061818 9 1 -0.000090180 -0.000083046 -0.000088610 10 6 -0.029308395 -0.021372750 0.027903245 11 6 -0.029308220 0.021372517 0.027903310 12 1 -0.000090178 0.000083046 -0.000088611 13 1 -0.000177267 -0.000129049 0.000061817 14 1 -0.002123401 0.001728448 0.002733004 15 16 0.045813787 0.000000084 -0.051467834 16 8 -0.001062860 0.000000125 -0.014787322 17 8 0.008943480 0.000000099 0.002990016 18 1 0.002087806 -0.001617172 -0.000798728 19 1 0.002087820 0.001617168 -0.000798738 ------------------------------------------------------------------- Cartesian Forces: Max 0.051467834 RMS 0.012940360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003171029 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95412 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.903699 0.707629 0.424539 2 6 0 1.831273 1.408380 -0.096789 3 6 0 0.724054 0.709375 -0.640412 4 6 0 0.724052 -0.709371 -0.640415 5 6 0 1.831269 -1.408381 -0.096796 6 6 0 2.903697 -0.707635 0.424536 7 1 0 -0.659027 2.383253 -0.642386 8 1 0 3.755762 1.236760 0.849166 9 1 0 1.820493 2.496778 -0.085088 10 6 0 -0.561471 1.331737 -0.901195 11 6 0 -0.561475 -1.331728 -0.901201 12 1 0 1.820486 -2.496779 -0.085099 13 1 0 3.755759 -1.236770 0.849160 14 1 0 -0.659032 -2.383245 -0.642399 15 16 0 -1.697419 0.000000 0.274219 16 8 0 -1.384899 -0.000006 1.682560 17 8 0 -3.060614 0.000000 -0.188652 18 1 0 -1.030415 -1.157685 -1.872726 19 1 0 -1.030413 1.157700 -1.872719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383088 0.000000 3 C 2.425897 1.417769 0.000000 4 C 2.809426 2.450783 1.418746 0.000000 5 C 2.428866 2.816761 2.450783 1.417769 0.000000 6 C 1.415264 2.428866 2.809426 2.425897 1.383088 7 H 4.079100 2.729404 2.171355 3.387806 4.568997 8 H 1.089173 2.151265 3.418805 3.898402 3.405185 9 H 2.152698 1.088514 2.169187 3.433651 3.905191 10 C 3.762245 2.525504 1.451867 2.426252 3.725656 11 C 4.233674 3.725656 2.426252 1.451867 2.525504 12 H 3.420717 3.905191 3.433651 2.169187 1.088514 13 H 2.164947 3.405185 3.898402 3.418805 2.151265 14 H 4.835795 4.568997 3.387806 2.171355 2.729404 15 S 4.657641 3.817440 2.683895 2.683894 3.817438 16 O 4.524979 3.936165 3.216690 3.216688 3.936161 17 O 6.037365 5.091417 3.876985 3.876983 5.091414 18 H 4.922812 4.234135 2.843004 2.190372 3.377279 19 H 4.577903 3.377279 2.190372 2.843004 4.234135 6 7 8 9 10 6 C 0.000000 7 H 4.835795 0.000000 8 H 2.164947 4.798910 0.000000 9 H 3.420717 2.543912 2.491132 0.000000 10 C 4.233674 1.087283 4.659537 2.774366 0.000000 11 C 3.762245 3.725263 5.319723 4.582278 2.663465 12 H 2.152698 5.502114 4.307836 4.993557 4.582278 13 H 1.089173 5.900814 2.473530 4.307836 5.319722 14 H 4.079100 4.766498 5.900814 5.502115 3.725263 15 S 4.657640 2.756505 5.621150 4.328823 2.108435 16 O 4.524977 3.407666 5.352619 4.430919 3.021151 17 O 6.037363 3.413706 7.004971 5.483597 2.920095 18 H 4.577903 3.766949 6.004128 4.967739 2.713117 19 H 4.922812 1.775845 5.506576 3.621660 1.092728 11 12 13 14 15 11 C 0.000000 12 H 2.774366 0.000000 13 H 4.659537 2.491132 0.000000 14 H 1.087283 2.543912 4.798909 0.000000 15 S 2.108431 4.328819 5.621148 2.756501 0.000000 16 O 3.021147 4.430913 5.352616 3.407660 1.442599 17 O 2.920090 5.483591 7.004969 3.413699 1.439635 18 H 1.092728 3.621659 5.506575 1.775845 2.528735 19 H 2.713117 4.967739 6.004128 3.766949 2.528737 16 17 18 19 16 O 0.000000 17 O 2.511863 0.000000 18 H 3.755787 2.880634 0.000000 19 H 3.755789 2.880637 2.315385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458968 0.7165932 0.6668430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2453772359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.285055282518E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002025628 -0.003628667 -0.001069551 2 6 -0.002884626 -0.000472975 -0.004838770 3 6 0.002665980 -0.001091052 0.007977377 4 6 0.002665997 0.001090998 0.007977382 5 6 -0.002884597 0.000472993 -0.004838769 6 6 0.002025651 0.003628656 -0.001069536 7 1 -0.002239453 -0.001783754 0.002891691 8 1 -0.000175236 0.000134476 0.000051076 9 1 -0.000066990 -0.000059784 -0.000099407 10 6 -0.029159542 -0.021879067 0.028907491 11 6 -0.029159339 0.021878797 0.028907535 12 1 -0.000066987 0.000059784 -0.000099407 13 1 -0.000175234 -0.000134476 0.000051076 14 1 -0.002239420 0.001783721 0.002891679 15 16 0.046738402 0.000000114 -0.053242773 16 8 -0.000600514 0.000000134 -0.016184120 17 8 0.009744423 0.000000106 0.002672229 18 1 0.001892923 -0.001608218 -0.000442598 19 1 0.001892937 0.001608212 -0.000442607 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242773 RMS 0.013247620 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 = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670598 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19839 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.904565 0.706115 0.424008 2 6 0 1.830060 1.408227 -0.098885 3 6 0 0.724990 0.709010 -0.636824 4 6 0 0.724988 -0.709006 -0.636827 5 6 0 1.830056 -1.408228 -0.098891 6 6 0 2.904563 -0.706122 0.424005 7 1 0 -0.670835 2.373953 -0.627027 8 1 0 3.754871 1.237458 0.849383 9 1 0 1.820212 2.496531 -0.085643 10 6 0 -0.574059 1.322199 -0.888422 11 6 0 -0.574063 -1.322190 -0.888428 12 1 0 1.820205 -2.496532 -0.085654 13 1 0 3.754868 -1.237468 0.849377 14 1 0 -0.670841 -2.373945 -0.627040 15 16 0 -1.689754 0.000000 0.265428 16 8 0 -1.385008 -0.000006 1.677069 17 8 0 -3.057321 0.000001 -0.187848 18 1 0 -1.021413 -1.165890 -1.874631 19 1 0 -1.021411 1.165905 -1.874624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385979 0.000000 3 C 2.424030 1.414024 0.000000 4 C 2.806866 2.448110 1.418017 0.000000 5 C 2.428670 2.816455 2.448110 1.414024 0.000000 6 C 1.412237 2.428670 2.806866 2.424030 1.385979 7 H 4.082871 2.732405 2.172661 3.384236 4.564896 8 H 1.089169 2.152503 3.415882 3.895861 3.406433 9 H 2.154334 1.088430 2.167612 3.432024 3.904794 10 C 3.768667 2.531908 1.458365 2.424173 3.722682 11 C 4.235252 3.722682 2.424173 1.458365 2.531908 12 H 3.419436 3.904794 3.432024 2.167612 1.088430 13 H 2.163671 3.406433 3.895861 3.415882 2.152503 14 H 4.834770 4.564896 3.384236 2.172661 2.732405 15 S 4.650969 3.808532 2.673526 2.673524 3.808530 16 O 4.524290 3.933674 3.210747 3.210744 3.933671 17 O 6.034654 5.086995 3.874294 3.874292 5.086991 18 H 4.919496 4.232051 2.845582 2.188793 3.367916 19 H 4.572571 3.367916 2.188794 2.845583 4.232051 6 7 8 9 10 6 C 0.000000 7 H 4.834769 0.000000 8 H 2.163671 4.801904 0.000000 9 H 3.419436 2.552144 2.490471 0.000000 10 C 4.235252 1.088062 4.665489 2.784968 0.000000 11 C 3.768668 3.706638 5.320851 4.578171 2.644389 12 H 2.154334 5.497271 4.308121 4.993064 4.578171 13 H 1.089169 5.899913 2.474926 4.308121 5.320850 14 H 4.082871 4.747898 5.899913 5.497272 3.706638 15 S 4.650968 2.733189 5.613934 4.321549 2.079508 16 O 4.524289 3.384461 5.351144 4.428689 2.997933 17 O 6.034653 3.394679 7.000937 5.480278 2.899242 18 H 4.572570 3.769603 6.000768 4.968767 2.713544 19 H 4.919497 1.771661 5.498928 3.611903 1.094142 11 12 13 14 15 11 C 0.000000 12 H 2.784968 0.000000 13 H 4.665489 2.490471 0.000000 14 H 1.088062 2.552143 4.801904 0.000000 15 S 2.079504 4.321545 5.613932 2.733185 0.000000 16 O 2.997929 4.428683 5.351141 3.384456 1.444161 17 O 2.899237 5.480272 7.000935 3.394672 1.440729 18 H 1.094143 3.611903 5.498927 1.771661 2.527020 19 H 2.713543 4.968767 6.000769 3.769603 2.527022 16 17 18 19 16 O 0.000000 17 O 2.504904 0.000000 18 H 3.755803 2.889543 0.000000 19 H 3.755805 2.889546 2.331794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629240 0.7185433 0.6681856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5728159631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.345248728199E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001919453 -0.003243919 -0.001373466 2 6 -0.002612650 -0.000213666 -0.004712957 3 6 0.001475327 -0.000502561 0.008403409 4 6 0.001475347 0.000502502 0.008403411 5 6 -0.002612618 0.000213682 -0.004712957 6 6 0.001919475 0.003243913 -0.001373451 7 1 -0.002299381 -0.001790163 0.003003179 8 1 -0.000166682 0.000134459 0.000031769 9 1 -0.000042748 -0.000035004 -0.000114551 10 6 -0.028300169 -0.021715250 0.029268401 11 6 -0.028299941 0.021714944 0.029268418 12 1 -0.000042745 0.000035004 -0.000114552 13 1 -0.000166680 -0.000134458 0.000031767 14 1 -0.002299346 0.001790128 0.003003166 15 16 0.046511319 0.000000147 -0.053776780 16 8 -0.000045549 0.000000141 -0.017274607 17 8 0.010318106 0.000000110 0.002208620 18 1 0.001634735 -0.001566415 -0.000084408 19 1 0.001634748 0.001566407 -0.000084412 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776780 RMS 0.013248647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284450 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44266 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.905383 0.704768 0.423332 2 6 0 1.828958 1.408187 -0.100928 3 6 0 0.725412 0.708873 -0.633023 4 6 0 0.725410 -0.708869 -0.633026 5 6 0 1.828954 -1.408188 -0.100934 6 6 0 2.905381 -0.704774 0.423329 7 1 0 -0.682961 2.364619 -0.611006 8 1 0 3.754029 1.238151 0.849479 9 1 0 1.820051 2.496411 -0.086296 10 6 0 -0.586297 1.312747 -0.875460 11 6 0 -0.586300 -1.312739 -0.875467 12 1 0 1.820044 -2.496412 -0.086308 13 1 0 3.754025 -1.238162 0.849474 14 1 0 -0.682966 -2.364612 -0.611019 15 16 0 -1.682116 0.000000 0.256531 16 8 0 -1.384922 -0.000005 1.671200 17 8 0 -3.053835 0.000001 -0.187210 18 1 0 -1.013721 -1.173946 -1.874670 19 1 0 -1.013719 1.173960 -1.874663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388646 0.000000 3 C 2.422432 1.410666 0.000000 4 C 2.804736 2.445991 1.417742 0.000000 5 C 2.428607 2.816374 2.445991 1.410666 0.000000 6 C 1.409542 2.428607 2.804736 2.422432 1.388646 7 H 4.086707 2.735814 2.173820 3.380876 4.561136 8 H 1.089174 2.153621 3.413278 3.893744 3.407683 9 H 2.155841 1.088359 2.166203 3.430885 3.904636 10 C 3.774695 2.538201 1.464247 2.422041 3.719787 11 C 4.236633 3.719787 2.422041 1.464247 2.538201 12 H 3.418368 3.904636 3.430885 2.166203 1.088359 13 H 2.162583 3.407683 3.893744 3.413278 2.153621 14 H 4.833965 4.561136 3.380877 2.173820 2.735814 15 S 4.644315 3.799790 2.662705 2.662703 3.799788 16 O 4.523338 3.930962 3.203975 3.203973 3.930958 17 O 6.031727 5.082529 3.870911 3.870909 5.082525 18 H 4.916274 4.230176 2.848030 2.186904 3.358840 19 H 4.567305 3.358840 2.186905 2.848030 4.230176 6 7 8 9 10 6 C 0.000000 7 H 4.833965 0.000000 8 H 2.162583 4.805083 0.000000 9 H 3.418368 2.560812 2.489811 0.000000 10 C 4.236633 1.088905 4.671124 2.795416 0.000000 11 C 3.774695 3.688122 5.321741 4.574159 2.625486 12 H 2.155841 5.492720 4.308474 4.992822 4.574159 13 H 1.089174 5.899142 2.476313 4.308474 5.321741 14 H 4.086707 4.729232 5.899142 5.492720 3.688123 15 S 4.644314 2.709678 5.606806 4.314484 2.050739 16 O 4.523337 3.360456 5.349492 4.426368 2.974323 17 O 6.031726 3.375214 6.996767 5.476953 2.878496 18 H 4.567305 3.771961 5.997552 4.969915 2.713808 19 H 4.916274 1.767456 5.491492 3.602413 1.095608 11 12 13 14 15 11 C 0.000000 12 H 2.795415 0.000000 13 H 4.671124 2.489811 0.000000 14 H 1.088906 2.560812 4.805083 0.000000 15 S 2.050735 4.314480 5.606804 2.709674 0.000000 16 O 2.974319 4.426363 5.349490 3.360451 1.445549 17 O 2.878491 5.476948 6.996765 3.375208 1.441707 18 H 1.095609 3.602413 5.491492 1.767455 2.523275 19 H 2.713807 4.969915 5.997552 3.771961 2.523277 16 17 18 19 16 O 0.000000 17 O 2.497791 0.000000 18 H 3.753547 2.896159 0.000000 19 H 3.753549 2.896162 2.347906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803050 0.7205738 0.6695299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9132811440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.404689259770E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001764060 -0.002810079 -0.001689868 2 6 -0.002330510 0.000038881 -0.004493227 3 6 0.000329158 -0.000068606 0.008744439 4 6 0.000329185 0.000068544 0.008744432 5 6 -0.002330476 -0.000038869 -0.004493224 6 6 0.001764084 0.002810076 -0.001689854 7 1 -0.002303119 -0.001750308 0.003070400 8 1 -0.000152798 0.000129481 0.000004214 9 1 -0.000019756 -0.000010799 -0.000133924 10 6 -0.026876677 -0.020926121 0.029047592 11 6 -0.026876429 0.020925783 0.029047577 12 1 -0.000019752 0.000010799 -0.000133926 13 1 -0.000152796 -0.000129480 0.000004213 14 1 -0.002303084 0.001750270 0.003070385 15 16 0.045255419 0.000000172 -0.053170204 16 8 0.000580770 0.000000148 -0.018035511 17 8 0.010653917 0.000000117 0.001613679 18 1 0.001344397 -0.001509076 0.000246403 19 1 0.001344408 0.001509067 0.000246402 ------------------------------------------------------------------- Cartesian Forces: Max 0.053170204 RMS 0.012978383 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= -0.0000953105 Current lowest Hessian eigenvalue = 0.0004006036 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994455 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68694 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906147 0.703580 0.422488 2 6 0 1.827948 1.408256 -0.102919 3 6 0 0.725341 0.708902 -0.628963 4 6 0 0.725339 -0.708897 -0.628967 5 6 0 1.827945 -1.408257 -0.102925 6 6 0 2.906145 -0.703587 0.422485 7 1 0 -0.695345 2.355321 -0.594224 8 1 0 3.753246 1.238828 0.849407 9 1 0 1.820002 2.496412 -0.087087 10 6 0 -0.598168 1.303484 -0.862311 11 6 0 -0.598171 -1.303476 -0.862318 12 1 0 1.819996 -2.496413 -0.087098 13 1 0 3.753243 -1.238838 0.849401 14 1 0 -0.695350 -2.355314 -0.594237 15 16 0 -1.674529 0.000000 0.247544 16 8 0 -1.384608 -0.000005 1.664941 17 8 0 -3.050163 0.000001 -0.186776 18 1 0 -1.007361 -1.181950 -1.872972 19 1 0 -1.007359 1.181964 -1.872966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391090 0.000000 3 C 2.421052 1.407680 0.000000 4 C 2.802958 2.444342 1.417799 0.000000 5 C 2.428670 2.816513 2.444342 1.407680 0.000000 6 C 1.407167 2.428670 2.802958 2.421052 1.391090 7 H 4.090561 2.739584 2.174914 3.377718 4.557727 8 H 1.089186 2.154623 3.410955 3.891972 3.408926 9 H 2.157225 1.088300 2.164973 3.430150 3.904709 10 C 3.780319 2.544345 1.469576 2.419876 3.717018 11 C 4.237835 3.717019 2.419876 1.469576 2.544345 12 H 3.417508 3.904709 3.430150 2.164973 1.088300 13 H 2.161670 3.408926 3.891972 3.410955 2.154623 14 H 4.833357 4.557728 3.377719 2.174914 2.739584 15 S 4.637696 3.791221 2.651449 2.651448 3.791219 16 O 4.522090 3.927982 3.196315 3.196313 3.927979 17 O 6.028587 5.078010 3.866846 3.866845 5.078007 18 H 4.913238 4.228621 2.850462 2.184852 3.350111 19 H 4.562181 3.350111 2.184852 2.850462 4.228621 6 7 8 9 10 6 C 0.000000 7 H 4.833357 0.000000 8 H 2.161670 4.808387 0.000000 9 H 3.417508 2.569838 2.489170 0.000000 10 C 4.237834 1.089805 4.676426 2.805636 0.000000 11 C 3.780319 3.669892 5.322418 4.570305 2.606960 12 H 2.157225 5.488482 4.308889 4.992825 4.570305 13 H 1.089186 5.898471 2.477666 4.308889 5.322418 14 H 4.090561 4.710635 5.898472 5.488483 3.669893 15 S 4.637695 2.686059 5.599793 4.307644 2.022227 16 O 4.522089 3.335637 5.347649 4.423938 2.950352 17 O 6.028585 3.355401 6.992478 5.473620 2.857919 18 H 4.562180 3.774233 5.994572 4.971289 2.714085 19 H 4.913238 1.763321 5.484333 3.593203 1.097100 11 12 13 14 15 11 C 0.000000 12 H 2.805636 0.000000 13 H 4.676426 2.489170 0.000000 14 H 1.089805 2.569837 4.808387 0.000000 15 S 2.022224 4.307641 5.599791 2.686055 0.000000 16 O 2.950348 4.423933 5.347647 3.335632 1.446744 17 O 2.857914 5.473615 6.992476 3.355395 1.442568 18 H 1.097100 3.593203 5.484333 1.763321 2.517679 19 H 2.714085 4.971289 5.994573 3.774233 2.517681 16 17 18 19 16 O 0.000000 17 O 2.490568 0.000000 18 H 3.749152 2.900570 0.000000 19 H 3.749154 2.900573 2.363914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980094 0.7226872 0.6708722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2660436879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.462285768979E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001574046 -0.002363491 -0.002010111 2 6 -0.002061980 0.000268251 -0.004203130 3 6 -0.000713633 0.000224717 0.009008322 4 6 -0.000713599 -0.000224782 0.009008309 5 6 -0.002061942 -0.000268242 -0.004203127 6 6 0.001574070 0.002363492 -0.002010099 7 1 -0.002251720 -0.001667241 0.003095823 8 1 -0.000134531 0.000120182 -0.000031264 9 1 0.000000539 0.000011421 -0.000156954 10 6 -0.024996028 -0.019556257 0.028292238 11 6 -0.024995760 0.019555891 0.028292187 12 1 0.000000543 -0.000011422 -0.000156955 13 1 -0.000134529 -0.000120180 -0.000031265 14 1 -0.002251685 0.001667201 0.003095808 15 16 0.043067192 0.000000197 -0.051507110 16 8 0.001258144 0.000000153 -0.018446503 17 8 0.010744981 0.000000122 0.000901618 18 1 0.001047941 -0.001450144 0.000531106 19 1 0.001047949 0.001450133 0.000531109 ------------------------------------------------------------------- Cartesian Forces: Max 0.051507110 RMS 0.012463853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786353 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93121 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906853 0.702545 0.421448 2 6 0 1.827011 1.408431 -0.104858 3 6 0 0.724794 0.709046 -0.624587 4 6 0 0.724792 -0.709042 -0.624591 5 6 0 1.827007 -1.408432 -0.104865 6 6 0 2.906852 -0.702552 0.421445 7 1 0 -0.707917 2.346135 -0.576550 8 1 0 3.752539 1.239476 0.849106 9 1 0 1.820057 2.496531 -0.088058 10 6 0 -0.609653 1.294529 -0.848971 11 6 0 -0.609656 -1.294521 -0.848977 12 1 0 1.820050 -2.496532 -0.088070 13 1 0 3.752536 -1.239486 0.849100 14 1 0 -0.707922 -2.346128 -0.576563 15 16 0 -1.667024 0.000000 0.238483 16 8 0 -1.384028 -0.000005 1.658278 17 8 0 -3.046315 0.000001 -0.186596 18 1 0 -1.002313 -1.190060 -1.869670 19 1 0 -1.002311 1.190074 -1.869664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393317 0.000000 3 C 2.419838 1.405041 0.000000 4 C 2.801458 2.443093 1.418088 0.000000 5 C 2.428847 2.816864 2.443093 1.405041 0.000000 6 C 1.405097 2.428847 2.801458 2.419838 1.393317 7 H 4.094381 2.743655 2.176012 3.374769 4.554679 8 H 1.089206 2.155517 3.408867 3.890470 3.410154 9 H 2.158497 1.088252 2.163924 3.429748 3.905006 10 C 3.785528 2.550296 1.474410 2.417723 3.714432 11 C 4.238879 3.714433 2.417724 1.474410 2.550295 12 H 3.416847 3.905006 3.429748 2.163924 1.088252 13 H 2.160915 3.410154 3.890470 3.408866 2.155517 14 H 4.832912 4.554680 3.374770 2.176012 2.743655 15 S 4.631134 3.782836 2.639778 2.639777 3.782833 16 O 4.520508 3.924680 3.187688 3.187686 3.924677 17 O 6.025238 5.073427 3.862103 3.862101 5.073424 18 H 4.910475 4.227505 2.853022 2.182772 3.341748 19 H 4.557241 3.341749 2.182772 2.853022 4.227505 6 7 8 9 10 6 C 0.000000 7 H 4.832912 0.000000 8 H 2.160915 4.811742 0.000000 9 H 3.416847 2.579127 2.488564 0.000000 10 C 4.238878 1.090753 4.681369 2.815543 0.000000 11 C 3.785528 3.652156 5.322910 4.566681 2.589051 12 H 2.158497 5.484583 4.309358 4.993063 4.566681 13 H 1.089206 5.897864 2.478962 4.309358 5.322910 14 H 4.094381 4.692263 5.897864 5.484584 3.652157 15 S 4.631133 2.662426 5.592927 4.301050 1.994091 16 O 4.520506 3.309978 5.345596 4.421374 2.926051 17 O 6.025237 3.335343 6.988089 5.470279 2.837581 18 H 4.557241 3.776705 5.991912 4.973014 2.714626 19 H 4.910475 1.759343 5.477477 3.584231 1.098593 11 12 13 14 15 11 C 0.000000 12 H 2.815543 0.000000 13 H 4.681369 2.488564 0.000000 14 H 1.090753 2.579126 4.811742 0.000000 15 S 1.994087 4.301046 5.592925 2.662423 0.000000 16 O 2.926047 4.421368 5.345594 3.309974 1.447724 17 O 2.837577 5.470273 6.988087 3.335337 1.443307 18 H 1.098593 3.584230 5.477476 1.759343 2.510457 19 H 2.714626 4.973014 5.991912 3.776705 2.510459 16 17 18 19 16 O 0.000000 17 O 2.483295 0.000000 18 H 3.742773 2.902916 0.000000 19 H 3.742775 2.902919 2.380134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159948 0.7248869 0.6722076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6301388163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.517063587824E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001362883 -0.001930249 -0.002326174 2 6 -0.001820937 0.000463678 -0.003859614 3 6 -0.001617617 0.000402954 0.009194970 4 6 -0.001617576 -0.000403026 0.009194951 5 6 -0.001820894 -0.000463672 -0.003859612 6 6 0.001362908 0.001930254 -0.002326161 7 1 -0.002146858 -0.001544363 0.003081153 8 1 -0.000112407 0.000107357 -0.000074262 9 1 0.000017392 0.000030559 -0.000182680 10 6 -0.022738153 -0.017651895 0.027040105 11 6 -0.022737872 0.017651510 0.027040019 12 1 0.000017397 -0.000030560 -0.000182681 13 1 -0.000112405 -0.000107355 -0.000074263 14 1 -0.002146824 0.001544323 0.003081137 15 16 0.040025973 0.000000217 -0.048863405 16 8 0.001965967 0.000000155 -0.018488359 17 8 0.010586255 0.000000127 0.000087152 18 1 0.000766382 -0.001400107 0.000758858 19 1 0.000766386 0.001400094 0.000758866 ------------------------------------------------------------------- Cartesian Forces: Max 0.048863405 RMS 0.011727796 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 = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652255 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17548 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.907500 0.701652 0.420172 2 6 0 1.826123 1.408710 -0.106749 3 6 0 0.723778 0.709272 -0.619821 4 6 0 0.723776 -0.709268 -0.619824 5 6 0 1.826120 -1.408711 -0.106756 6 6 0 2.907498 -0.701658 0.420169 7 1 0 -0.720595 2.337155 -0.557812 8 1 0 3.751928 1.240083 0.848496 9 1 0 1.820207 2.496765 -0.089263 10 6 0 -0.620721 1.286032 -0.835434 11 6 0 -0.620724 -1.286024 -0.835440 12 1 0 1.820201 -2.496766 -0.089274 13 1 0 3.751924 -1.240094 0.848490 14 1 0 -0.720599 -2.337148 -0.557826 15 16 0 -1.659641 0.000000 0.229367 16 8 0 -1.383130 -0.000005 1.651191 17 8 0 -3.042298 0.000001 -0.186735 18 1 0 -0.998519 -1.198503 -1.864882 19 1 0 -0.998517 1.198518 -1.864875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395332 0.000000 3 C 2.418736 1.402720 0.000000 4 C 2.800167 2.442181 1.418539 0.000000 5 C 2.429129 2.817422 2.442181 1.402720 0.000000 6 C 1.403311 2.429129 2.800167 2.418736 1.395332 7 H 4.098096 2.747952 2.177168 3.372053 4.552002 8 H 1.089233 2.156305 3.406965 3.889169 3.411357 9 H 2.159667 1.088211 2.163049 3.429621 3.905520 10 C 3.790302 2.555989 1.478790 2.415654 3.712095 11 C 4.239786 3.712095 2.415654 1.478790 2.555989 12 H 3.416377 3.905520 3.429622 2.163049 1.088211 13 H 2.160298 3.411357 3.889169 3.406965 2.156305 14 H 4.832586 4.552002 3.372053 2.177168 2.747951 15 S 4.624662 3.774652 2.627713 2.627711 3.774649 16 O 4.518543 3.920987 3.177991 3.177989 3.920983 17 O 6.021689 5.068766 3.856677 3.856675 5.068763 18 H 4.908059 4.226961 2.855887 2.180785 3.333734 19 H 4.552503 3.333734 2.180785 2.855887 4.226961 6 7 8 9 10 6 C 0.000000 7 H 4.832586 0.000000 8 H 2.160298 4.815052 0.000000 9 H 3.416377 2.588569 2.488008 0.000000 10 C 4.239786 1.091745 4.685914 2.825027 0.000000 11 C 3.790302 3.635172 5.323246 4.563379 2.572056 12 H 2.159667 5.481055 4.309875 4.993532 4.563378 13 H 1.089233 5.897272 2.480177 4.309875 5.323246 14 H 4.098096 4.674303 5.897273 5.481056 3.635172 15 S 4.624661 2.638892 5.586252 4.294730 1.966478 16 O 4.518541 3.283438 5.343309 4.418644 2.901458 17 O 6.021688 3.315161 6.983625 5.466927 2.817574 18 H 4.552503 3.779755 5.989647 4.975244 2.715771 19 H 4.908060 1.755605 5.470909 3.575396 1.100063 11 12 13 14 15 11 C 0.000000 12 H 2.825027 0.000000 13 H 4.685914 2.488008 0.000000 14 H 1.091745 2.588568 4.815052 0.000000 15 S 1.966474 4.294727 5.586250 2.638889 0.000000 16 O 2.901455 4.418638 5.343307 3.283434 1.448462 17 O 2.817569 5.466922 6.983623 3.315156 1.443911 18 H 1.100063 3.575395 5.470908 1.755604 2.501873 19 H 2.715771 4.975244 5.989647 3.779755 2.501875 16 17 18 19 16 O 0.000000 17 O 2.476048 0.000000 18 H 3.734580 2.903381 0.000000 19 H 3.734582 2.903384 2.397021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342009 0.7271776 0.6735289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0042578770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.568150450890E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001143809 -0.001528455 -0.002630008 2 6 -0.001613755 0.000618368 -0.003474414 3 6 -0.002361979 0.000494022 0.009297532 4 6 -0.002361930 -0.000494100 0.009297506 5 6 -0.001613706 -0.000618367 -0.003474414 6 6 0.001143835 0.001528465 -0.002629995 7 1 -0.001990618 -0.001385637 0.003027079 8 1 -0.000086704 0.000091799 -0.000124415 9 1 0.000030572 0.000046031 -0.000209745 10 6 -0.020168503 -0.015266634 0.025326338 11 6 -0.020168215 0.015266236 0.025326215 12 1 0.000030577 -0.000046032 -0.000209746 13 1 -0.000086701 -0.000091797 -0.000124415 14 1 -0.001990584 0.001385597 0.003027063 15 16 0.036206025 0.000000231 -0.045317773 16 8 0.002681694 0.000000156 -0.018142267 17 8 0.010173660 0.000000131 -0.000813461 18 1 0.000516262 -0.001366056 0.000924453 19 1 0.000516262 0.001366041 0.000924465 ------------------------------------------------------------------- Cartesian Forces: Max 0.045317773 RMS 0.010792756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592472 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41974 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908085 0.700889 0.418608 2 6 0 1.825259 1.409092 -0.108592 3 6 0 0.722290 0.709553 -0.614569 4 6 0 0.722288 -0.709549 -0.614572 5 6 0 1.825255 -1.409093 -0.108599 6 6 0 2.908083 -0.700895 0.418605 7 1 0 -0.733266 2.328499 -0.537782 8 1 0 3.751442 1.240637 0.847468 9 1 0 1.820448 2.497113 -0.090764 10 6 0 -0.631324 1.278187 -0.821693 11 6 0 -0.631327 -1.278179 -0.821700 12 1 0 1.820442 -2.497114 -0.090775 13 1 0 3.751439 -1.240647 0.847462 14 1 0 -0.733270 -2.328493 -0.537795 15 16 0 -1.652437 0.000000 0.220218 16 8 0 -1.381845 -0.000005 1.643659 17 8 0 -3.038127 0.000001 -0.187284 18 1 0 -0.995886 -1.207597 -1.858705 19 1 0 -0.995884 1.207612 -1.858698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397141 0.000000 3 C 2.417691 1.400681 0.000000 4 C 2.799019 2.441557 1.419103 0.000000 5 C 2.429504 2.818184 2.441557 1.400681 0.000000 6 C 1.401785 2.429504 2.799019 2.417691 1.397141 7 H 4.101613 2.752374 2.178422 3.369610 4.549706 8 H 1.089266 2.156991 3.405197 3.888002 3.412525 9 H 2.160748 1.088178 2.162335 3.429725 3.906249 10 C 3.794606 2.561337 1.482739 2.413764 3.710088 11 C 4.240579 3.710089 2.413765 1.482739 2.561337 12 H 3.416089 3.906249 3.429725 2.162335 1.088178 13 H 2.159798 3.412525 3.888002 3.405197 2.156991 14 H 4.832321 4.549706 3.369611 2.178422 2.752373 15 S 4.618329 3.766700 2.615275 2.615274 3.766698 16 O 4.516138 3.916817 3.167088 3.167086 3.916813 17 O 6.017955 5.064016 3.850555 3.850553 5.064013 18 H 4.906064 4.227152 2.859278 2.179000 3.326005 19 H 4.547951 3.326005 2.179000 2.859278 4.227152 6 7 8 9 10 6 C 0.000000 7 H 4.832321 0.000000 8 H 2.159798 4.818191 0.000000 9 H 3.416089 2.598021 2.487518 0.000000 10 C 4.240578 1.092773 4.690005 2.833941 0.000000 11 C 3.794605 3.619272 5.323459 4.560515 2.556366 12 H 2.160748 5.477936 4.310434 4.994226 4.560514 13 H 1.089266 5.896633 2.481284 4.310434 5.323459 14 H 4.101613 4.656992 5.896634 5.477936 3.619272 15 S 4.618328 2.615597 5.579833 4.288731 1.939591 16 O 4.516136 3.255959 5.340763 4.415711 2.876633 17 O 6.017954 3.295017 6.979122 5.463574 2.798024 18 H 4.547951 3.783885 5.987850 4.978175 2.717981 19 H 4.906064 1.752192 5.464570 3.566529 1.101483 11 12 13 14 15 11 C 0.000000 12 H 2.833941 0.000000 13 H 4.690005 2.487518 0.000000 14 H 1.092774 2.598019 4.818191 0.000000 15 S 1.939588 4.288728 5.579832 2.615594 0.000000 16 O 2.876630 4.415705 5.340761 3.255956 1.448932 17 O 2.798020 5.463569 6.979120 3.295012 1.444366 18 H 1.101483 3.566529 5.464570 1.752192 2.492242 19 H 2.717981 4.978175 5.987850 3.783885 2.492244 16 17 18 19 16 O 0.000000 17 O 2.468932 0.000000 18 H 3.724754 2.902187 0.000000 19 H 3.724756 2.902190 2.415209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525366 0.7295650 0.6748251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3864564126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.614784528561E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000930744 -0.001170070 -0.002913072 2 6 -0.001441033 0.000728278 -0.003055460 3 6 -0.002934133 0.000523593 0.009303004 4 6 -0.002934074 -0.000523677 0.009302969 5 6 -0.001440978 -0.000728283 -0.003055460 6 6 0.000930773 0.001170085 -0.002913059 7 1 -0.001785621 -0.001196092 0.002933112 8 1 -0.000057418 0.000074332 -0.000181199 9 1 0.000040177 0.000057422 -0.000236344 10 6 -0.017350803 -0.012471692 0.023192154 11 6 -0.017350517 0.012471295 0.023192000 12 1 0.000040184 -0.000057423 -0.000236345 13 1 -0.000057415 -0.000074329 -0.000181198 14 1 -0.001785589 0.001196052 0.002933095 15 16 0.031692164 0.000000236 -0.040966082 16 8 0.003378370 0.000000155 -0.017391084 17 8 0.009504750 0.000000135 -0.001780638 18 1 0.000310211 -0.001351587 0.001026796 19 1 0.000310208 0.001351570 0.001026812 ------------------------------------------------------------------- Cartesian Forces: Max 0.040966082 RMS 0.009686026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615989 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66398 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908613 0.700245 0.416683 2 6 0 1.824390 1.409574 -0.110385 3 6 0 0.720311 0.709875 -0.608709 4 6 0 0.720310 -0.709871 -0.608712 5 6 0 1.824386 -1.409575 -0.110392 6 6 0 2.908611 -0.700251 0.416679 7 1 0 -0.745762 2.320331 -0.516169 8 1 0 3.751133 1.241122 0.845861 9 1 0 1.820779 2.497573 -0.092640 10 6 0 -0.641375 1.271256 -0.807747 11 6 0 -0.641378 -1.271248 -0.807754 12 1 0 1.820772 -2.497574 -0.092651 13 1 0 3.751130 -1.241132 0.845856 14 1 0 -0.745766 -2.320325 -0.516182 15 16 0 -1.645499 0.000000 0.211070 16 8 0 -1.380083 -0.000005 1.635664 17 8 0 -3.033826 0.000001 -0.188372 18 1 0 -0.994276 -1.217773 -1.851216 19 1 0 -0.994274 1.217787 -1.851209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398745 0.000000 3 C 2.416647 1.398891 0.000000 4 C 2.797951 2.441183 1.419746 0.000000 5 C 2.429958 2.819150 2.441183 1.398891 0.000000 6 C 1.400495 2.429958 2.797951 2.416647 1.398745 7 H 4.104795 2.756777 2.179794 3.367500 4.547804 8 H 1.089304 2.157573 3.403509 3.886907 3.413644 9 H 2.161754 1.088149 2.161763 3.430023 3.907190 10 C 3.798380 2.566212 1.486255 2.412191 3.708523 11 C 4.241280 3.708523 2.412191 1.486255 2.566212 12 H 3.415971 3.907190 3.430023 2.161763 1.088149 13 H 2.159391 3.413644 3.886907 3.403509 2.157573 14 H 4.832035 4.547804 3.367500 2.179794 2.756776 15 S 4.612218 3.759038 2.602502 2.602501 3.759036 16 O 4.513222 3.912064 3.154804 3.154803 3.912061 17 O 6.014068 5.059174 3.843716 3.843714 5.059171 18 H 4.904559 4.228277 2.863470 2.177518 3.318451 19 H 4.543535 3.318451 2.177518 2.863470 4.228277 6 7 8 9 10 6 C 0.000000 7 H 4.832035 0.000000 8 H 2.159391 4.820983 0.000000 9 H 3.415971 2.607283 2.487111 0.000000 10 C 4.241280 1.093834 4.693555 2.842083 0.000000 11 C 3.798380 3.604908 5.323589 4.558247 2.542504 12 H 2.161754 5.475278 4.311026 4.995147 4.558246 13 H 1.089304 5.895860 2.482254 4.311026 5.323588 14 H 4.104795 4.640656 5.895860 5.475279 3.604908 15 S 4.612217 2.592748 5.573776 4.283129 1.913725 16 O 4.513220 3.227492 5.337936 4.412533 2.851675 17 O 6.014066 3.275152 6.974646 5.460240 2.779125 18 H 4.543534 3.789762 5.986593 4.982060 2.721880 19 H 4.904559 1.749198 5.458353 3.557379 1.102819 11 12 13 14 15 11 C 0.000000 12 H 2.842082 0.000000 13 H 4.693554 2.487111 0.000000 14 H 1.093835 2.607281 4.820983 0.000000 15 S 1.913723 4.283125 5.573775 2.592745 0.000000 16 O 2.851672 4.412527 5.337933 3.227489 1.449108 17 O 2.779121 5.460235 6.974644 3.275148 1.444647 18 H 1.102819 3.557378 5.458353 1.749198 2.481952 19 H 2.721880 4.982060 5.986593 3.789762 2.481954 16 17 18 19 16 O 0.000000 17 O 2.462107 0.000000 18 H 3.713507 2.899618 0.000000 19 H 3.713509 2.899621 2.435560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708568 0.7320535 0.6760786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7735767422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.656350726954E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000739169 -0.000862407 -0.003165737 2 6 -0.001298398 0.000790960 -0.002608442 3 6 -0.003325093 0.000512711 0.009192561 4 6 -0.003325028 -0.000512804 0.009192518 5 6 -0.001298334 -0.000790968 -0.002608442 6 6 0.000739198 0.000862426 -0.003165724 7 1 -0.001535818 -0.000982997 0.002797693 8 1 -0.000024310 0.000055855 -0.000243738 9 1 0.000046479 0.000064384 -0.000260033 10 6 -0.014361795 -0.009371733 0.020696714 11 6 -0.014361520 0.009371349 0.020696536 12 1 0.000046486 -0.000064385 -0.000260034 13 1 -0.000024306 -0.000055851 -0.000243736 14 1 -0.001535790 0.000982958 0.002797676 15 16 0.026601973 0.000000229 -0.035941937 16 8 0.004020916 0.000000151 -0.016223843 17 8 0.008581645 0.000000138 -0.002788383 18 1 0.000157267 -0.001356174 0.001068165 19 1 0.000157260 0.001356155 0.001068184 ------------------------------------------------------------------- Cartesian Forces: Max 0.035941937 RMS 0.008446157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738336 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90818 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909095 0.699707 0.414295 2 6 0 1.823486 1.410159 -0.112114 3 6 0 0.717812 0.710229 -0.602090 4 6 0 0.717810 -0.710224 -0.602094 5 6 0 1.823483 -1.410160 -0.112121 6 6 0 2.909093 -0.699713 0.414292 7 1 0 -0.757810 2.312878 -0.492636 8 1 0 3.751082 1.241519 0.843447 9 1 0 1.821202 2.498146 -0.094981 10 6 0 -0.650737 1.265597 -0.793613 11 6 0 -0.650740 -1.265590 -0.793620 12 1 0 1.821195 -2.498147 -0.094993 13 1 0 3.751079 -1.241530 0.843441 14 1 0 -0.757814 -2.312873 -0.492649 15 16 0 -1.638963 0.000000 0.201982 16 8 0 -1.377726 -0.000005 1.627208 17 8 0 -3.029446 0.000001 -0.190181 18 1 0 -0.993491 -1.229604 -1.842477 19 1 0 -0.993489 1.229618 -1.842470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400141 0.000000 3 C 2.415547 1.397317 0.000000 4 C 2.796905 2.441030 1.420453 0.000000 5 C 2.430475 2.820320 2.441030 1.397317 0.000000 6 C 1.399420 2.430475 2.796905 2.415547 1.400141 7 H 4.107436 2.760940 2.181267 3.365797 4.546304 8 H 1.089346 2.158046 3.401849 3.885824 3.414697 9 H 2.162696 1.088124 2.161314 3.430492 3.908344 10 C 3.801536 2.570432 1.489309 2.411114 3.707543 11 C 4.241918 3.707543 2.411115 1.489309 2.570431 12 H 3.416016 3.908344 3.430492 2.161313 1.088124 13 H 2.159052 3.414697 3.885824 3.401849 2.158046 14 H 4.831604 4.546305 3.365797 2.181267 2.760939 15 S 4.606462 3.751768 2.589468 2.589467 3.751765 16 O 4.509722 3.906606 3.140937 3.140935 3.906603 17 O 6.010095 5.054265 3.836149 3.836147 5.054262 18 H 4.903614 4.230587 2.868809 2.176432 3.310902 19 H 4.539157 3.310903 2.176432 2.868809 4.230587 6 7 8 9 10 6 C 0.000000 7 H 4.831604 0.000000 8 H 2.159052 4.823177 0.000000 9 H 3.416016 2.616057 2.486804 0.000000 10 C 4.241918 1.094920 4.696441 2.849165 0.000000 11 C 3.801535 3.592699 5.323684 4.556785 2.531187 12 H 2.162696 5.473148 4.311639 4.996293 4.556785 13 H 1.089346 5.894828 2.483049 4.311639 5.323684 14 H 4.107436 4.625751 5.894828 5.473149 3.592700 15 S 4.606461 2.570667 5.568252 4.278044 1.889321 16 O 4.509720 3.198040 5.334824 4.409063 2.826771 17 O 6.010094 3.255950 6.970317 5.456975 2.761181 18 H 4.539157 3.798262 5.985951 4.987219 2.728301 19 H 4.903614 1.746725 5.452086 3.547586 1.104027 11 12 13 14 15 11 C 0.000000 12 H 2.849164 0.000000 13 H 4.696440 2.486804 0.000000 14 H 1.094920 2.616056 4.823176 0.000000 15 S 1.889319 4.278040 5.568251 2.570665 0.000000 16 O 2.826769 4.409058 5.334821 3.198037 1.448970 17 O 2.761178 5.456970 6.970315 3.255946 1.444727 18 H 1.104027 3.547585 5.452086 1.746725 2.471512 19 H 2.728301 4.987219 5.985951 3.798262 2.471514 16 17 18 19 16 O 0.000000 17 O 2.455825 0.000000 18 H 3.701116 2.896053 0.000000 19 H 3.701118 2.896056 2.459222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889213 0.7346412 0.6772602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1601879401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.692450463776E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587597 -0.000609238 -0.003376532 2 6 -0.001176959 0.000804921 -0.002139043 3 6 -0.003527016 0.000477012 0.008942427 4 6 -0.003526947 -0.000477111 0.008942379 5 6 -0.001176887 -0.000804933 -0.002139046 6 6 0.000587630 0.000609262 -0.003376517 7 1 -0.001248581 -0.000757344 0.002618821 8 1 0.000012855 0.000037385 -0.000310400 9 1 0.000049765 0.000066618 -0.000277470 10 6 -0.011309075 -0.006128562 0.017934131 11 6 -0.011308823 0.006128207 0.017933940 12 1 0.000049773 -0.000066619 -0.000277471 13 1 0.000012859 -0.000037380 -0.000310398 14 1 -0.001248556 0.000757308 0.002618806 15 16 0.021117887 0.000000208 -0.030445475 16 8 0.004560605 0.000000146 -0.014647930 17 8 0.007419047 0.000000139 -0.003798861 18 1 0.000062417 -0.001374070 0.001054309 19 1 0.000062409 0.001374051 0.001054330 ------------------------------------------------------------------- Cartesian Forces: Max 0.030445475 RMS 0.007131541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978920 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15232 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909560 0.699266 0.411314 2 6 0 1.822521 1.410843 -0.113745 3 6 0 0.714764 0.710608 -0.594555 4 6 0 0.714762 -0.710604 -0.594559 5 6 0 1.822517 -1.410844 -0.113752 6 6 0 2.909558 -0.699272 0.411310 7 1 0 -0.768965 2.306455 -0.466870 8 1 0 3.751426 1.241805 0.839898 9 1 0 1.821722 2.498826 -0.097875 10 6 0 -0.659191 1.261680 -0.779356 11 6 0 -0.659194 -1.261673 -0.779363 12 1 0 1.821716 -2.498827 -0.097887 13 1 0 3.751423 -1.241815 0.839892 14 1 0 -0.768969 -2.306450 -0.466884 15 16 0 -1.633042 0.000000 0.193061 16 8 0 -1.374644 -0.000005 1.618356 17 8 0 -3.025090 0.000001 -0.192959 18 1 0 -0.993235 -1.243794 -1.832559 19 1 0 -0.993233 1.243807 -1.832551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401315 0.000000 3 C 2.414339 1.395934 0.000000 4 C 2.795827 2.441075 1.421212 0.000000 5 C 2.431032 2.821687 2.441075 1.395934 0.000000 6 C 1.398537 2.431032 2.795827 2.414338 1.401315 7 H 4.109235 2.764528 2.182769 3.364580 4.545193 8 H 1.089390 2.158398 3.400168 3.884700 3.415652 9 H 2.163581 1.088099 2.160965 3.431107 3.909702 10 C 3.803944 2.573749 1.491839 2.410768 3.707329 11 C 4.242522 3.707330 2.410769 1.491839 2.573748 12 H 3.416209 3.909702 3.431107 2.160965 1.088099 13 H 2.158751 3.415652 3.884700 3.400168 2.158398 14 H 4.830852 4.545194 3.364580 2.182770 2.764527 15 S 4.601286 3.745066 2.576333 2.576332 3.745064 16 O 4.505589 3.900324 3.125312 3.125310 3.900321 17 O 6.006179 5.049365 3.827891 3.827890 5.049362 18 H 4.903290 4.234371 2.875691 2.175820 3.303130 19 H 4.534672 3.303130 2.175820 2.875691 4.234371 6 7 8 9 10 6 C 0.000000 7 H 4.830851 0.000000 8 H 2.158751 4.824423 0.000000 9 H 3.416209 2.623895 2.486619 0.000000 10 C 4.242522 1.096017 4.698502 2.854799 0.000000 11 C 3.803944 3.583467 5.323812 4.556393 2.523353 12 H 2.163581 5.471610 4.312255 4.997653 4.556393 13 H 1.089390 5.893365 2.483620 4.312255 5.323811 14 H 4.109234 4.612905 5.893365 5.471611 3.583468 15 S 4.601285 2.549877 5.563539 4.273660 1.867034 16 O 4.505588 3.167771 5.331480 4.405265 2.802275 17 O 6.006178 3.238033 6.966351 5.453876 2.744663 18 H 4.534672 3.810468 5.985986 4.994028 2.738288 19 H 4.903290 1.744879 5.445528 3.536686 1.105045 11 12 13 14 15 11 C 0.000000 12 H 2.854798 0.000000 13 H 4.698502 2.486619 0.000000 14 H 1.096017 2.623893 4.824422 0.000000 15 S 1.867032 4.273656 5.563538 2.549875 0.000000 16 O 2.802272 4.405260 5.331478 3.167768 1.448529 17 O 2.744660 5.453871 6.966349 3.238030 1.444580 18 H 1.105045 3.536686 5.445528 1.744879 2.461607 19 H 2.738288 4.994028 5.985987 3.810468 2.461609 16 17 18 19 16 O 0.000000 17 O 2.450477 0.000000 18 H 3.687993 2.892014 0.000000 19 H 3.687995 2.892017 2.487601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063369 0.7373071 0.6783220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5369109217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= -0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.723005284827E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498165 -0.000411205 -0.003532042 2 6 -0.001063263 0.000769917 -0.001656430 3 6 -0.003533996 0.000426485 0.008527902 4 6 -0.003533925 -0.000426589 0.008527849 5 6 -0.001063185 -0.000769933 -0.001656438 6 6 0.000498201 0.000411234 -0.003532025 7 1 -0.000938361 -0.000535928 0.002396054 8 1 0.000053877 0.000020160 -0.000378097 9 1 0.000050196 0.000063919 -0.000284162 10 6 -0.008350772 -0.002987647 0.015054856 11 6 -0.008350557 0.002987336 0.015054666 12 1 0.000050205 -0.000063920 -0.000284164 13 1 0.000053881 -0.000020154 -0.000378094 14 1 -0.000938340 0.000535897 0.002396040 15 16 0.015529050 0.000000171 -0.024778336 16 8 0.004928914 0.000000137 -0.012713655 17 8 0.006060121 0.000000138 -0.004754606 18 1 0.000024899 -0.001392602 0.000995331 19 1 0.000024889 0.001392584 0.000995352 ------------------------------------------------------------------- Cartesian Forces: Max 0.024778336 RMS 0.005828913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002350225 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39634 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910073 0.698910 0.407593 2 6 0 1.821481 1.411608 -0.115208 3 6 0 0.711179 0.711006 -0.585999 4 6 0 0.711177 -0.711002 -0.586003 5 6 0 1.821477 -1.411609 -0.115214 6 6 0 2.910071 -0.698917 0.407590 7 1 0 -0.778566 2.301439 -0.438779 8 1 0 3.752370 1.241954 0.834802 9 1 0 1.822340 2.499593 -0.101349 10 6 0 -0.666441 1.260020 -0.765134 11 6 0 -0.666443 -1.260013 -0.765142 12 1 0 1.822334 -2.499594 -0.101360 13 1 0 3.752367 -1.241964 0.834797 14 1 0 -0.778570 -2.301434 -0.438793 15 16 0 -1.628041 0.000000 0.184489 16 8 0 -1.370737 -0.000005 1.609296 17 8 0 -3.020950 0.000001 -0.197006 18 1 0 -0.993090 -1.261033 -1.821599 19 1 0 -0.993088 1.261046 -1.821592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402245 0.000000 3 C 2.412987 1.394725 0.000000 4 C 2.794679 2.441289 1.422008 0.000000 5 C 2.431596 2.823216 2.441289 1.394725 0.000000 6 C 1.397827 2.431596 2.794679 2.412987 1.402245 7 H 4.109806 2.767082 2.184145 3.363898 4.544407 8 H 1.089435 2.158619 3.398445 3.883500 3.416471 9 H 2.164404 1.088074 2.160697 3.431836 3.911227 10 C 3.805468 2.575876 1.493768 2.411399 3.708063 11 C 4.243130 3.708064 2.411400 1.493767 2.575875 12 H 3.416525 3.911227 3.431836 2.160697 1.088074 13 H 2.158461 3.416471 3.883501 3.398445 2.158619 14 H 4.829547 4.544408 3.363898 2.184145 2.767081 15 S 4.597035 3.739205 2.563421 2.563420 3.739203 16 O 4.500879 3.893176 3.107930 3.107929 3.893173 17 O 6.002587 5.044646 3.819113 3.819112 5.044644 18 H 4.903606 4.239880 2.884471 2.175720 3.294876 19 H 4.529893 3.294876 2.175720 2.884471 4.239880 6 7 8 9 10 6 C 0.000000 7 H 4.829546 0.000000 8 H 2.158461 4.824303 0.000000 9 H 3.416525 2.630179 2.486574 0.000000 10 C 4.243130 1.097102 4.699576 2.858529 0.000000 11 C 3.805468 3.578131 5.324055 4.557335 2.520033 12 H 2.164404 5.470690 4.312844 4.999188 4.557334 13 H 1.089435 5.891269 2.483918 4.312844 5.324055 14 H 4.109805 4.602872 5.891269 5.470691 3.578131 15 S 4.597034 2.531144 5.560052 4.270222 1.847731 16 O 4.500877 3.137183 5.328089 4.401141 2.778779 17 O 6.002586 3.222321 6.963113 5.451108 2.730225 18 H 4.529892 3.827455 5.986718 5.002821 2.752912 19 H 4.903607 1.743733 5.438397 3.524184 1.105803 11 12 13 14 15 11 C 0.000000 12 H 2.858528 0.000000 13 H 4.699575 2.486574 0.000000 14 H 1.097102 2.630177 4.824302 0.000000 15 S 1.847729 4.270219 5.560050 2.531142 0.000000 16 O 2.778778 4.401136 5.328087 3.137181 1.447853 17 O 2.730223 5.451103 6.963111 3.222318 1.444207 18 H 1.105803 3.524183 5.438397 1.743733 2.453112 19 H 2.752912 5.002821 5.986719 3.827455 2.453113 16 17 18 19 16 O 0.000000 17 O 2.446616 0.000000 18 H 3.674758 2.888205 0.000000 19 H 3.674760 2.888207 2.522079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225231 0.7399899 0.6791916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8888692238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= -0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.748360247807E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494039 -0.000265730 -0.003618951 2 6 -0.000940420 0.000689060 -0.001178266 3 6 -0.003349030 0.000366521 0.007935457 4 6 -0.003348964 -0.000366627 0.007935410 5 6 -0.000940338 -0.000689081 -0.001178278 6 6 0.000494077 0.000265762 -0.003618936 7 1 -0.000631128 -0.000341696 0.002134782 8 1 0.000097318 0.000005634 -0.000441482 9 1 0.000047751 0.000056441 -0.000274841 10 6 -0.005701035 -0.000280798 0.012277448 11 6 -0.005700872 0.000280553 0.012277282 12 1 0.000047761 -0.000056443 -0.000274842 13 1 0.000097323 -0.000005628 -0.000441479 14 1 -0.000631112 0.000341668 0.002134770 15 16 0.010257062 0.000000127 -0.019357521 16 8 0.005037667 0.000000120 -0.010550782 17 8 0.004599774 0.000000131 -0.005572949 18 1 0.000035068 -0.001391579 0.000906579 19 1 0.000035059 0.001391563 0.000906600 ------------------------------------------------------------------- Cartesian Forces: Max 0.019357521 RMS 0.004650326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842606 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64021 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910755 0.698631 0.403023 2 6 0 1.820392 1.412411 -0.116396 3 6 0 0.707170 0.711406 -0.576482 4 6 0 0.707168 -0.711402 -0.576486 5 6 0 1.820389 -1.412413 -0.116402 6 6 0 2.910753 -0.698637 0.403020 7 1 0 -0.785877 2.298116 -0.408768 8 1 0 3.754175 1.241953 0.827762 9 1 0 1.823036 2.500399 -0.105266 10 6 0 -0.672196 1.260945 -0.751201 11 6 0 -0.672198 -1.260939 -0.751209 12 1 0 1.823029 -2.500400 -0.105277 13 1 0 3.754171 -1.241963 0.827756 14 1 0 -0.785880 -2.298111 -0.408782 15 16 0 -1.624302 0.000000 0.176516 16 8 0 -1.366062 -0.000005 1.600379 17 8 0 -3.017300 0.000001 -0.202580 18 1 0 -0.992553 -1.281618 -1.809851 19 1 0 -0.992551 1.281631 -1.809843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402914 0.000000 3 C 2.411510 1.393683 0.000000 4 C 2.793461 2.441625 1.422808 0.000000 5 C 2.432120 2.824824 2.441626 1.393683 0.000000 6 C 1.397269 2.432120 2.793461 2.411510 1.402914 7 H 4.108825 2.768139 2.185169 3.363705 4.543800 8 H 1.089476 2.158704 3.396707 3.882236 3.417108 9 H 2.165146 1.088048 2.160486 3.432619 3.912828 10 C 3.806044 2.576610 1.495049 2.413157 3.709824 11 C 4.243786 3.709824 2.413157 1.495048 2.576609 12 H 3.416916 3.912828 3.432619 2.160486 1.088048 13 H 2.158160 3.417108 3.882236 3.396707 2.158704 14 H 4.827484 4.543801 3.363705 2.185169 2.768138 15 S 4.594141 3.734518 2.551247 2.551246 3.734516 16 O 4.495877 3.885322 3.089193 3.089192 3.885319 17 O 5.999723 5.040396 3.810193 3.810192 5.040394 18 H 4.904489 4.247146 2.895237 2.176095 3.285958 19 H 4.524651 3.285958 2.176095 2.895237 4.247146 6 7 8 9 10 6 C 0.000000 7 H 4.827484 0.000000 8 H 2.158160 4.822505 0.000000 9 H 3.416916 2.634284 2.486670 0.000000 10 C 4.243786 1.098138 4.699600 2.860010 0.000000 11 C 3.806043 3.577298 5.324508 4.559725 2.521884 12 H 2.165146 5.470307 4.313362 5.000799 4.559725 13 H 1.089476 5.888394 2.483916 4.313362 5.324508 14 H 4.108824 4.596227 5.888394 5.470308 3.577298 15 S 4.594140 2.515323 5.558289 4.267966 1.832252 16 O 4.495876 3.107192 5.325056 4.396770 2.757059 17 O 5.999722 3.209843 6.961100 5.448881 2.718543 18 H 4.524651 3.849707 5.988058 5.013662 2.772723 19 H 4.904489 1.743264 5.430464 3.509774 1.106245 11 12 13 14 15 11 C 0.000000 12 H 2.860009 0.000000 13 H 4.699600 2.486670 0.000000 14 H 1.098138 2.634282 4.822504 0.000000 15 S 1.832251 4.267963 5.558288 2.515322 0.000000 16 O 2.757057 4.396765 5.325053 3.107190 1.447091 17 O 2.718541 5.448877 6.961098 3.209840 1.443661 18 H 1.106246 3.509773 5.430464 1.743264 2.446898 19 H 2.772723 5.013662 5.988058 3.849707 2.446898 16 17 18 19 16 O 0.000000 17 O 2.444841 0.000000 18 H 3.662200 2.885389 0.000000 19 H 3.662201 2.885391 2.563249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368361 0.7425693 0.6797804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1974306358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.769276974214E-01 A.U. after 13 cycles NFock= 12 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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589254 -0.000166392 -0.003630612 2 6 -0.000792559 0.000572597 -0.000733256 3 6 -0.002998478 0.000300773 0.007184313 4 6 -0.002998421 -0.000300876 0.007184270 5 6 -0.000792477 -0.000572619 -0.000733270 6 6 0.000589292 0.000166427 -0.003630599 7 1 -0.000363406 -0.000197372 0.001851193 8 1 0.000139735 -0.000004861 -0.000493169 9 1 0.000042500 0.000045322 -0.000245604 10 6 -0.003580257 0.001658557 0.009848918 11 6 -0.003580139 -0.001658747 0.009848779 12 1 0.000042510 -0.000045323 -0.000245606 13 1 0.000139740 0.000004868 -0.000493167 14 1 -0.000363396 0.000197351 0.001851182 15 16 0.005785652 0.000000080 -0.014635960 16 8 0.004801961 0.000000105 -0.008382641 17 8 0.003193530 0.000000124 -0.006158557 18 1 0.000072484 -0.001348344 0.000806884 19 1 0.000072476 0.001348333 0.000806902 ------------------------------------------------------------------- Cartesian Forces: Max 0.014635960 RMS 0.003695814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003449268 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88398 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.911791 0.698415 0.397575 2 6 0 1.819336 1.413188 -0.117196 3 6 0 0.702974 0.711783 -0.566279 4 6 0 0.702973 -0.711779 -0.566282 5 6 0 1.819333 -1.413189 -0.117203 6 6 0 2.911789 -0.698421 0.397572 7 1 0 -0.790495 2.296425 -0.377750 8 1 0 3.757084 1.241819 0.818560 9 1 0 1.823759 2.501170 -0.109257 10 6 0 -0.676372 1.264269 -0.737775 11 6 0 -0.676374 -1.264263 -0.737783 12 1 0 1.823753 -2.501171 -0.109269 13 1 0 3.757081 -1.241829 0.818554 14 1 0 -0.790499 -2.296421 -0.377764 15 16 0 -1.622038 0.000001 0.169353 16 8 0 -1.360939 -0.000005 1.592015 17 8 0 -3.014399 0.000001 -0.209763 18 1 0 -0.991226 -1.305055 -1.797626 19 1 0 -0.991225 1.305068 -1.797618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403334 0.000000 3 C 2.409992 1.392806 0.000000 4 C 2.792230 2.442014 1.423562 0.000000 5 C 2.432557 2.826378 2.442014 1.392806 0.000000 6 C 1.396837 2.432557 2.792230 2.409992 1.403334 7 H 4.106298 2.767528 2.185654 3.363819 4.543162 8 H 1.089512 2.158674 3.395041 3.880970 3.417543 9 H 2.165783 1.088020 2.160309 3.433377 3.914370 10 C 3.805801 2.576015 1.495743 2.415941 3.712471 11 C 4.244534 3.712471 2.415941 1.495743 2.576014 12 H 3.417319 3.914370 3.433377 2.160309 1.088020 13 H 2.157844 3.417544 3.880970 3.395041 2.158674 14 H 4.824639 4.543163 3.363820 2.185654 2.767527 15 S 4.592981 3.731255 2.540368 2.540367 3.731254 16 O 4.491180 3.877198 3.069953 3.069951 3.877195 17 O 5.998030 5.036929 3.801657 3.801656 5.036927 18 H 4.905746 4.255814 2.907605 2.176808 3.276394 19 H 4.518897 3.276394 2.176808 2.907605 4.255814 6 7 8 9 10 6 C 0.000000 7 H 4.824639 0.000000 8 H 2.157843 4.819111 0.000000 9 H 3.417319 2.635969 2.486876 0.000000 10 C 4.244534 1.099085 4.698746 2.859303 0.000000 11 C 3.805801 3.580663 5.325242 4.563354 2.528533 12 H 2.165783 5.470220 4.313770 5.002342 4.563353 13 H 1.089512 5.884797 2.483649 4.313770 5.325242 14 H 4.106298 4.592846 5.884797 5.470221 3.580663 15 S 4.592980 2.502868 5.558646 4.266965 1.820863 16 O 4.491178 3.078794 5.323017 4.392323 2.737690 17 O 5.998029 3.201176 6.960786 5.447359 2.709897 18 H 4.518896 3.876467 5.989778 5.026140 2.797114 19 H 4.905746 1.743303 5.421699 3.493616 1.106374 11 12 13 14 15 11 C 0.000000 12 H 2.859302 0.000000 13 H 4.698746 2.486876 0.000000 14 H 1.099085 2.635967 4.819110 0.000000 15 S 1.820862 4.266963 5.558644 2.502868 0.000000 16 O 2.737689 4.392319 5.323015 3.078792 1.446424 17 O 2.709895 5.447355 6.960784 3.201173 1.443051 18 H 1.106374 3.493616 5.421699 1.743302 2.443379 19 H 2.797114 5.026140 5.989779 3.876467 2.443379 16 17 18 19 16 O 0.000000 17 O 2.445472 0.000000 18 H 3.650960 2.884044 0.000000 19 H 3.650961 2.884045 2.610124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489497 0.7448891 0.6800158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4484233576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.786699047700E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000773803 -0.000103064 -0.003575009 2 6 -0.000613057 0.000438788 -0.000353425 3 6 -0.002539762 0.000234861 0.006338943 4 6 -0.002539716 -0.000234956 0.006338906 5 6 -0.000612980 -0.000438811 -0.000353441 6 6 0.000773839 0.000103101 -0.003574998 7 1 -0.000166980 -0.000111988 0.001570241 8 1 0.000176424 -0.000010817 -0.000526637 9 1 0.000035245 0.000032912 -0.000197569 10 6 -0.002097268 0.002682280 0.007928100 11 6 -0.002097191 -0.002682424 0.007927993 12 1 0.000035256 -0.000032914 -0.000197571 13 1 0.000176428 0.000010824 -0.000526634 14 1 -0.000166973 0.000111971 0.001570232 15 16 0.002441211 0.000000042 -0.010897077 16 8 0.004189749 0.000000089 -0.006448823 17 8 0.002008052 0.000000114 -0.006447398 18 1 0.000111962 -0.001250764 0.000712076 19 1 0.000111957 0.001250755 0.000712091 ------------------------------------------------------------------- Cartesian Forces: Max 0.010897077 RMS 0.002990524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004196452 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12782 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.913402 0.698247 0.391274 2 6 0 1.818430 1.413872 -0.117543 3 6 0 0.698871 0.712114 -0.555736 4 6 0 0.698870 -0.712111 -0.555740 5 6 0 1.818427 -1.413873 -0.117549 6 6 0 2.913400 -0.698253 0.391270 7 1 0 -0.792682 2.295884 -0.346682 8 1 0 3.761260 1.241603 0.807207 9 1 0 1.824456 2.501838 -0.112816 10 6 0 -0.679187 1.269275 -0.724870 11 6 0 -0.679189 -1.269269 -0.724878 12 1 0 1.824450 -2.501839 -0.112828 13 1 0 3.761257 -1.241613 0.807202 14 1 0 -0.792685 -2.295880 -0.346696 15 16 0 -1.621216 0.000001 0.163052 16 8 0 -1.355933 -0.000005 1.584472 17 8 0 -3.012346 0.000001 -0.218444 18 1 0 -0.988995 -1.330191 -1.785125 19 1 0 -0.988993 1.330204 -1.785117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403558 0.000000 3 C 2.408561 1.392081 0.000000 4 C 2.791074 2.442383 1.424225 0.000000 5 C 2.432884 2.827745 2.442383 1.392081 0.000000 6 C 1.396500 2.432884 2.791074 2.408561 1.403558 7 H 4.102692 2.765566 2.185580 3.363995 4.542322 8 H 1.089542 2.158571 3.393553 3.879801 3.417796 9 H 2.166298 1.087993 2.160146 3.434034 3.915719 10 C 3.805068 2.574460 1.496021 2.419408 3.715670 11 C 4.245424 3.715670 2.419409 1.496021 2.574460 12 H 3.417673 3.915719 3.434034 2.160146 1.087993 13 H 2.157525 3.417797 3.879802 3.393553 2.158571 14 H 4.821253 4.542323 3.363996 2.185580 2.765565 15 S 4.593734 3.729467 2.531119 2.531118 3.729466 16 O 4.487593 3.869428 3.051200 3.051199 3.869426 17 O 5.997816 5.034442 3.793943 3.793942 5.034440 18 H 4.907134 4.265249 2.920839 2.177682 3.266409 19 H 4.512730 3.266409 2.177682 2.920839 4.265249 6 7 8 9 10 6 C 0.000000 7 H 4.821253 0.000000 8 H 2.157525 4.814702 0.000000 9 H 3.417673 2.635626 2.487136 0.000000 10 C 4.245424 1.099924 4.697404 2.856930 0.000000 11 C 3.805068 3.586953 5.326289 4.567725 2.538545 12 H 2.166298 5.470121 4.314054 5.003677 4.567724 13 H 1.089542 5.880791 2.483217 4.314054 5.326289 14 H 4.102691 4.591764 5.880791 5.470121 3.586953 15 S 4.593733 2.493467 5.561255 4.267077 1.812976 16 O 4.487592 3.052493 5.322724 4.388038 2.720683 17 O 5.997815 3.196002 6.962419 5.446559 2.703915 18 H 4.512729 3.905903 5.991597 5.039501 2.824420 19 H 4.907135 1.743608 5.412292 3.476321 1.106262 11 12 13 14 15 11 C 0.000000 12 H 2.856929 0.000000 13 H 4.697403 2.487136 0.000000 14 H 1.099924 2.635624 4.814702 0.000000 15 S 1.812975 4.267075 5.561254 2.493466 0.000000 16 O 2.720682 4.388034 5.322722 3.052492 1.445964 17 O 2.703913 5.446555 6.962418 3.196000 1.442492 18 H 1.106262 3.476321 5.412291 1.743608 2.442234 19 H 2.824420 5.039501 5.991597 3.905903 2.442234 16 17 18 19 16 O 0.000000 17 O 2.448308 0.000000 18 H 3.641184 2.884069 0.000000 19 H 3.641185 2.884070 2.660396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591403 0.7468164 0.6798696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6399067732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.801422827110E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001011358 -0.000064580 -0.003473136 2 6 -0.000409121 0.000307491 -0.000058774 3 6 -0.002043155 0.000176355 0.005486032 4 6 -0.002043117 -0.000176443 0.005486004 5 6 -0.000409052 -0.000307512 -0.000058793 6 6 0.001011392 0.000064617 -0.003473130 7 1 -0.000048862 -0.000075153 0.001312871 8 1 0.000203899 -0.000012954 -0.000540082 9 1 0.000027850 0.000021696 -0.000138310 10 6 -0.001180935 0.002928341 0.006500044 11 6 -0.001180889 -0.002928449 0.006499967 12 1 0.000027860 -0.000021697 -0.000138313 13 1 0.000203903 0.000012962 -0.000540079 14 1 -0.000048858 0.000075139 0.001312865 15 16 0.000219142 0.000000015 -0.008118119 16 8 0.003251468 0.000000073 -0.004870582 17 8 0.001133423 0.000000104 -0.006446368 18 1 0.000136849 -0.001106650 0.000628946 19 1 0.000136846 0.001106644 0.000628958 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118119 RMS 0.002478999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005017823 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37180 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915804 0.698111 0.384125 2 6 0 1.817803 1.414420 -0.117429 3 6 0 0.695087 0.712393 -0.545099 4 6 0 0.695085 -0.712389 -0.545103 5 6 0 1.817800 -1.414421 -0.117436 6 6 0 2.915803 -0.698117 0.384122 7 1 0 -0.793148 2.295854 -0.316184 8 1 0 3.766790 1.241364 0.793818 9 1 0 1.825108 2.502364 -0.115483 10 6 0 -0.681012 1.275089 -0.712321 11 6 0 -0.681014 -1.275083 -0.712329 12 1 0 1.825102 -2.502365 -0.115495 13 1 0 3.766787 -1.241374 0.793813 14 1 0 -0.793151 -2.295850 -0.316199 15 16 0 -1.621629 0.000001 0.157535 16 8 0 -1.351730 -0.000004 1.577831 17 8 0 -3.011068 0.000002 -0.228433 18 1 0 -0.985991 -1.355738 -1.772399 19 1 0 -0.985990 1.355751 -1.772390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403660 0.000000 3 C 2.407332 1.391487 0.000000 4 C 2.790084 2.442686 1.424782 0.000000 5 C 2.433098 2.828841 2.442686 1.391487 0.000000 6 C 1.396228 2.433099 2.790084 2.407332 1.403660 7 H 4.098724 2.762877 2.185084 3.364040 4.541221 8 H 1.089564 2.158442 3.392326 3.878819 3.417915 9 H 2.166692 1.087970 2.159980 3.434554 3.916792 10 C 3.804233 2.572428 1.496074 2.423154 3.719061 11 C 4.246505 3.719061 2.423155 1.496074 2.572427 12 H 3.417938 3.916792 3.434554 2.159980 1.087970 13 H 2.157225 3.417915 3.878819 3.392326 2.158442 14 H 4.817738 4.541221 3.364041 2.185084 2.762876 15 S 4.596412 3.729059 2.523563 2.523563 3.729058 16 O 4.485995 3.862699 3.033777 3.033776 3.862696 17 O 5.999200 5.032981 3.787263 3.787262 5.032979 18 H 4.908452 4.274805 2.934187 2.178571 3.256316 19 H 4.506334 3.256316 2.178571 2.934187 4.274806 6 7 8 9 10 6 C 0.000000 7 H 4.817738 0.000000 8 H 2.157224 4.810102 0.000000 9 H 3.417938 2.634044 2.487384 0.000000 10 C 4.246505 1.100663 4.696013 2.853604 0.000000 11 C 3.804232 3.594592 5.327659 4.572305 2.550172 12 H 2.166692 5.469772 4.314222 5.004729 4.572304 13 H 1.089564 5.876825 2.482738 4.314222 5.327658 14 H 4.098724 4.591704 5.876826 5.469773 3.594592 15 S 4.596412 2.486309 5.566049 4.268062 1.807557 16 O 4.485994 3.028246 5.324934 4.384228 2.705647 17 O 5.999199 3.193401 6.966013 5.446390 2.699843 18 H 4.506334 3.935972 5.993275 5.052979 2.852723 19 H 4.908452 1.743994 5.402539 3.458660 1.106013 11 12 13 14 15 11 C 0.000000 12 H 2.853603 0.000000 13 H 4.696013 2.487384 0.000000 14 H 1.100663 2.634042 4.810102 0.000000 15 S 1.807556 4.268060 5.566048 2.486309 0.000000 16 O 2.705646 4.384224 5.324932 3.028245 1.445713 17 O 2.699842 5.446387 6.966012 3.193399 1.442051 18 H 1.106013 3.458660 5.402539 1.743994 2.442685 19 H 2.852723 5.052980 5.993275 3.935972 2.442685 16 17 18 19 16 O 0.000000 17 O 2.452752 0.000000 18 H 3.632606 2.884926 0.000000 19 H 3.632606 2.884927 2.711490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680612 0.7482673 0.6793455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7790644640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.813980058303E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001255369 -0.000041569 -0.003347279 2 6 -0.000196554 0.000192711 0.000148082 3 6 -0.001564936 0.000130342 0.004696787 4 6 -0.001564912 -0.000130418 0.004696762 5 6 -0.000196492 -0.000192729 0.000148064 6 6 0.001255397 0.000041605 -0.003347276 7 1 0.000008357 -0.000066996 0.001087354 8 1 0.000221257 -0.000012724 -0.000536877 9 1 0.000022545 0.000012926 -0.000078581 10 6 -0.000655999 0.002692141 0.005436950 11 6 -0.000655971 -0.002692225 0.005436899 12 1 0.000022555 -0.000012927 -0.000078584 13 1 0.000221261 0.000012731 -0.000536875 14 1 0.000008360 0.000066984 0.001087350 15 16 -0.001122458 0.000000005 -0.006081348 16 8 0.002094645 0.000000057 -0.003622961 17 8 0.000558238 0.000000090 -0.006220933 18 1 0.000144670 -0.000937591 0.000556228 19 1 0.000144669 0.000937586 0.000556237 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220933 RMS 0.002092325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005771674 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61585 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919172 0.697994 0.376104 2 6 0 1.817577 1.414813 -0.116896 3 6 0 0.691778 0.712621 -0.534492 4 6 0 0.691777 -0.712618 -0.534496 5 6 0 1.817574 -1.414815 -0.116903 6 6 0 2.919170 -0.698000 0.376101 7 1 0 -0.792621 2.295819 -0.286661 8 1 0 3.773709 1.241149 0.778512 9 1 0 1.825756 2.502738 -0.116973 10 6 0 -0.682164 1.280992 -0.699973 11 6 0 -0.682165 -1.280987 -0.699981 12 1 0 1.825751 -2.502739 -0.116985 13 1 0 3.773706 -1.241159 0.778506 14 1 0 -0.792624 -2.295816 -0.286676 15 16 0 -1.623045 0.000001 0.152715 16 8 0 -1.349058 -0.000004 1.572127 17 8 0 -3.010404 0.000002 -0.239534 18 1 0 -0.982423 -1.380586 -1.759475 19 1 0 -0.982422 1.380599 -1.759466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403706 0.000000 3 C 2.406383 1.391001 0.000000 4 C 2.789320 2.442904 1.425240 0.000000 5 C 2.433215 2.829628 2.442904 1.391001 0.000000 6 C 1.395994 2.433215 2.789320 2.406383 1.403706 7 H 4.095083 2.760095 2.184347 3.363860 4.539905 8 H 1.089579 2.158324 3.391403 3.878079 3.417949 9 H 2.166976 1.087956 2.159802 3.434931 3.917561 10 C 3.803610 2.570329 1.496043 2.426846 3.722370 11 C 4.247817 3.722370 2.426846 1.496043 2.570329 12 H 3.418099 3.917561 3.434931 2.159802 1.087956 13 H 2.156959 3.417949 3.878080 3.391403 2.158324 14 H 4.814519 4.539905 3.363860 2.184347 2.760094 15 S 4.600959 3.729915 2.517635 2.517635 3.729913 16 O 4.487255 3.857731 3.018393 3.018392 3.857729 17 O 6.002172 5.032508 3.781664 3.781663 5.032506 18 H 4.909545 4.283961 2.947041 2.179381 3.246413 19 H 4.499893 3.246414 2.179381 2.947041 4.283962 6 7 8 9 10 6 C 0.000000 7 H 4.814519 0.000000 8 H 2.156959 4.806067 0.000000 9 H 3.418099 2.632016 2.487573 0.000000 10 C 4.247817 1.101317 4.694923 2.849950 0.000000 11 C 3.803609 3.602301 5.329346 4.576696 2.561979 12 H 2.166976 5.469079 4.314297 5.005478 4.576695 13 H 1.089579 5.873341 2.482308 4.314297 5.329345 14 H 4.095082 4.591634 5.873341 5.469079 3.602301 15 S 4.600959 2.480612 5.572882 4.269737 1.803683 16 O 4.487254 3.005914 5.330387 4.381350 2.692237 17 O 6.002171 3.192422 6.971445 5.446756 2.696969 18 H 4.499893 3.964991 5.994636 5.065954 2.880399 19 H 4.909546 1.744364 5.392732 3.441343 1.105713 11 12 13 14 15 11 C 0.000000 12 H 2.849949 0.000000 13 H 4.694923 2.487573 0.000000 14 H 1.101317 2.632014 4.806067 0.000000 15 S 1.803683 4.269735 5.572881 2.480612 0.000000 16 O 2.692237 4.381346 5.330386 3.005914 1.445614 17 O 2.696968 5.446754 6.971444 3.192421 1.441744 18 H 1.105713 3.441343 5.392731 1.744364 2.443948 19 H 2.880399 5.065954 5.994637 3.964991 2.443948 16 17 18 19 16 O 0.000000 17 O 2.458086 0.000000 18 H 3.624914 2.885991 0.000000 19 H 3.624914 2.885992 2.761185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763165 0.7491875 0.6784552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8738685698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.824741491346E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-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 0.001466358 -0.000027451 -0.003212606 2 6 0.000008246 0.000101374 0.000275338 3 6 -0.001138704 0.000096878 0.004011974 4 6 -0.001138684 -0.000096945 0.004011961 5 6 0.000008298 -0.000101388 0.000275317 6 6 0.001466381 0.000027486 -0.003212608 7 1 0.000029496 -0.000069500 0.000893643 8 1 0.000229425 -0.000011552 -0.000522739 9 1 0.000020885 0.000006593 -0.000027838 10 6 -0.000354432 0.002246854 0.004610258 11 6 -0.000354420 -0.002246921 0.004610227 12 1 0.000020893 -0.000006593 -0.000027841 13 1 0.000229429 0.000011559 -0.000522738 14 1 0.000029496 0.000069490 0.000893640 15 16 -0.001865891 0.000000001 -0.004556734 16 8 0.000843831 0.000000044 -0.002622488 17 8 0.000217380 0.000000076 -0.005856457 18 1 0.000141007 -0.000766312 0.000489842 19 1 0.000141006 0.000766309 0.000489849 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856457 RMS 0.001791374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006347389 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85989 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.923591 0.697888 0.367205 2 6 0 1.817859 1.415056 -0.116025 3 6 0 0.689056 0.712807 -0.523983 4 6 0 0.689055 -0.712804 -0.523987 5 6 0 1.817856 -1.415057 -0.116032 6 6 0 2.923590 -0.697894 0.367202 7 1 0 -0.791616 2.295497 -0.258531 8 1 0 3.781979 1.240987 0.761436 9 1 0 1.826505 2.502972 -0.117232 10 6 0 -0.682826 1.286504 -0.687794 11 6 0 -0.682828 -1.286499 -0.687802 12 1 0 1.826500 -2.502973 -0.117244 13 1 0 3.781977 -1.240996 0.761430 14 1 0 -0.791619 -2.295494 -0.258546 15 16 0 -1.625251 0.000001 0.148555 16 8 0 -1.348615 -0.000004 1.567445 17 8 0 -3.010176 0.000002 -0.251534 18 1 0 -0.978458 -1.403830 -1.746476 19 1 0 -0.978456 1.403843 -1.746467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403739 0.000000 3 C 2.405740 1.390604 0.000000 4 C 2.788804 2.443035 1.425611 0.000000 5 C 2.433250 2.830113 2.443035 1.390604 0.000000 6 C 1.395783 2.433250 2.788804 2.405740 1.403739 7 H 4.092269 2.757688 2.183521 3.363440 4.538487 8 H 1.089589 2.158241 3.390789 3.877601 3.417937 9 H 2.167165 1.087951 2.159612 3.435179 3.918038 10 C 3.803385 2.568437 1.496002 2.430252 3.725421 11 C 4.249363 3.725421 2.430252 1.496002 2.568437 12 H 3.418159 3.918038 3.435179 2.159612 1.087951 13 H 2.156736 3.417938 3.877601 3.390789 2.158241 14 H 4.811932 4.538488 3.363440 2.183521 2.757688 15 S 4.607257 3.731942 2.513248 2.513247 3.731940 16 O 4.492146 3.855259 3.005707 3.005706 3.855257 17 O 6.006619 5.032958 3.777120 3.777119 5.032956 18 H 4.910281 4.292305 2.958926 2.180045 3.236950 19 H 4.493546 3.236950 2.180045 2.958926 4.292305 6 7 8 9 10 6 C 0.000000 7 H 4.811932 0.000000 8 H 2.156736 4.803134 0.000000 9 H 3.418159 2.630127 2.487679 0.000000 10 C 4.249363 1.101893 4.694340 2.846414 0.000000 11 C 3.803384 3.609266 5.331320 4.580653 2.573003 12 H 2.167165 5.468071 4.314303 5.005944 4.580653 13 H 1.089589 5.870678 2.481982 4.314303 5.331320 14 H 4.092269 4.590991 5.870678 5.468072 3.609266 15 S 4.607256 2.475878 5.581559 4.272016 1.800760 16 O 4.492145 2.985592 5.339729 4.380001 2.680388 17 O 6.006619 3.192390 6.978505 5.447603 2.694804 18 H 4.493546 3.991731 5.995535 5.077928 2.906219 19 H 4.910281 1.744681 5.383108 3.424952 1.105421 11 12 13 14 15 11 C 0.000000 12 H 2.846413 0.000000 13 H 4.694339 2.487679 0.000000 14 H 1.101893 2.630125 4.803134 0.000000 15 S 1.800759 4.272014 5.581558 2.475877 0.000000 16 O 2.680388 4.379998 5.339728 2.985592 1.445606 17 O 2.694803 5.447600 6.978504 3.192389 1.441558 18 H 1.105421 3.424952 5.383108 1.744681 2.445450 19 H 2.906219 5.077928 5.995535 3.991731 2.445450 16 17 18 19 16 O 0.000000 17 O 2.463629 0.000000 18 H 3.617985 2.886776 0.000000 19 H 3.617985 2.886776 2.807673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842393 0.7495391 0.6772131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9290453713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.834034828588E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-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 0.001620421 -0.000017974 -0.003076861 2 6 0.000192666 0.000035126 0.000335416 3 6 -0.000779927 0.000072857 0.003446249 4 6 -0.000779914 -0.000072914 0.003446240 5 6 0.000192711 -0.000035138 0.000335394 6 6 0.001620441 0.000018006 -0.003076868 7 1 0.000033873 -0.000071387 0.000730384 8 1 0.000230072 -0.000010392 -0.000502838 9 1 0.000023127 0.000002147 0.000008497 10 6 -0.000164979 0.001768775 0.003942377 11 6 -0.000164974 -0.001768828 0.003942359 12 1 0.000023134 -0.000002148 0.000008494 13 1 0.000230076 0.000010398 -0.000502839 14 1 0.000033874 0.000071380 0.000730383 15 16 -0.002233471 -0.000000001 -0.003383979 16 8 -0.000381783 0.000000032 -0.001804214 17 8 0.000040434 0.000000065 -0.005432626 18 1 0.000132110 -0.000609545 0.000427213 19 1 0.000132110 0.000609542 0.000427219 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432626 RMS 0.001561915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618603 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10387 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.929023 0.697791 0.357503 2 6 0 1.818717 1.415167 -0.114935 3 6 0 0.686987 0.712953 -0.513641 4 6 0 0.686986 -0.712950 -0.513645 5 6 0 1.818715 -1.415169 -0.114942 6 6 0 2.929021 -0.697797 0.357500 7 1 0 -0.790418 2.294817 -0.232270 8 1 0 3.791443 1.240883 0.742854 9 1 0 1.827487 2.503086 -0.116442 10 6 0 -0.683076 1.291346 -0.675878 11 6 0 -0.683078 -1.291340 -0.675886 12 1 0 1.827482 -2.503087 -0.116454 13 1 0 3.791441 -1.240892 0.742848 14 1 0 -0.790421 -2.294814 -0.232285 15 16 0 -1.628054 0.000001 0.145068 16 8 0 -1.350936 -0.000004 1.563901 17 8 0 -3.010212 0.000002 -0.264179 18 1 0 -0.974208 -1.424777 -1.733639 19 1 0 -0.974207 1.424790 -1.733630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403782 0.000000 3 C 2.405379 1.390283 0.000000 4 C 2.788515 2.443086 1.425903 0.000000 5 C 2.433225 2.830336 2.443086 1.390283 0.000000 6 C 1.395587 2.433225 2.788516 2.405379 1.403782 7 H 4.090546 2.755928 2.182702 3.362819 4.537106 8 H 1.089593 2.158199 3.390449 3.877359 3.417906 9 H 2.167278 1.087955 2.159418 3.435317 3.918265 10 C 3.803609 2.566897 1.495972 2.433226 3.728113 11 C 4.251095 3.728113 2.433226 1.495972 2.566897 12 H 3.418135 3.918265 3.435317 2.159418 1.087955 13 H 2.156559 3.417906 3.877359 3.390449 2.158199 14 H 4.810176 4.537107 3.362820 2.182702 2.755927 15 S 4.615082 3.735041 2.510301 2.510301 3.735040 16 O 4.501151 3.855892 2.996267 2.996266 3.855890 17 O 6.012313 5.034235 3.773567 3.773566 5.034234 18 H 4.910538 4.299526 2.969487 2.180516 3.228110 19 H 4.487378 3.228109 2.180516 2.969487 4.299526 6 7 8 9 10 6 C 0.000000 7 H 4.810176 0.000000 8 H 2.156559 4.801573 0.000000 9 H 3.418135 2.628730 2.487704 0.000000 10 C 4.251095 1.102390 4.694324 2.843275 0.000000 11 C 3.803609 3.615085 5.333509 4.584058 2.582686 12 H 2.167278 5.466873 4.314263 5.006173 4.584057 13 H 1.089593 5.869031 2.481775 4.314263 5.333509 14 H 4.090546 4.589631 5.869032 5.466874 3.615085 15 S 4.615082 2.471882 5.591787 4.274879 1.798474 16 O 4.501150 2.967594 5.353315 4.380797 2.670249 17 O 6.012312 3.192910 6.986874 5.448907 2.693070 18 H 4.487378 4.015379 5.995848 5.088510 2.929324 19 H 4.910538 1.744937 5.373845 3.409913 1.105171 11 12 13 14 15 11 C 0.000000 12 H 2.843274 0.000000 13 H 4.694323 2.487704 0.000000 14 H 1.102390 2.628728 4.801572 0.000000 15 S 1.798474 4.274877 5.591787 2.471882 0.000000 16 O 2.670249 4.380794 5.353314 2.967594 1.445641 17 O 2.693069 5.448905 6.986874 3.192909 1.441473 18 H 1.105171 3.409913 5.373845 1.744937 2.446844 19 H 2.929324 5.088510 5.995849 4.015379 2.446844 16 17 18 19 16 O 0.000000 17 O 2.468820 0.000000 18 H 3.611879 2.886974 0.000000 19 H 3.611879 2.886974 2.849567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918943 0.7493133 0.6756498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470671337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.842186203651E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001710879 -0.000010837 -0.002943553 2 6 0.000348636 -0.000008149 0.000342756 3 6 -0.000492159 0.000054942 0.002996132 4 6 -0.000492147 -0.000054989 0.002996128 5 6 0.000348669 0.000008139 0.000342736 6 6 0.001710896 0.000010867 -0.002943560 7 1 0.000032377 -0.000068467 0.000597179 8 1 0.000225163 -0.000009583 -0.000480530 9 1 0.000028312 -0.000000920 0.000029622 10 6 -0.000031499 0.001344794 0.003401456 11 6 -0.000031497 -0.001344839 0.003401448 12 1 0.000028318 0.000000920 0.000029619 13 1 0.000225166 0.000009588 -0.000480531 14 1 0.000032377 0.000068461 0.000597179 15 16 -0.002376432 0.000000000 -0.002470978 16 8 -0.001481825 0.000000024 -0.001139928 17 8 -0.000028968 0.000000054 -0.005012776 18 1 0.000121867 -0.000476825 0.000368799 19 1 0.000121867 0.000476822 0.000368802 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012776 RMS 0.001397301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006471516 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34782 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.935292 0.697702 0.347175 2 6 0 1.820162 1.415180 -0.113772 3 6 0 0.685582 0.713061 -0.503556 4 6 0 0.685581 -0.713059 -0.503560 5 6 0 1.820159 -1.415181 -0.113779 6 6 0 2.935291 -0.697708 0.347172 7 1 0 -0.789153 2.293836 -0.208259 8 1 0 3.801804 1.240831 0.723183 9 1 0 1.828819 2.503110 -0.114954 10 6 0 -0.682949 1.295399 -0.664367 11 6 0 -0.682951 -1.295394 -0.664375 12 1 0 1.828815 -2.503112 -0.114966 13 1 0 3.801802 -1.240840 0.723177 14 1 0 -0.789156 -2.293834 -0.208274 15 16 0 -1.631266 0.000001 0.142268 16 8 0 -1.356225 -0.000004 1.561553 17 8 0 -3.010353 0.000002 -0.277185 18 1 0 -0.969769 -1.443026 -1.721223 19 1 0 -0.969767 1.443039 -1.721214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403838 0.000000 3 C 2.405239 1.390026 0.000000 4 C 2.788404 2.443073 1.426120 0.000000 5 C 2.433161 2.830361 2.443073 1.390026 0.000000 6 C 1.395410 2.433162 2.788404 2.405239 1.403838 7 H 4.089944 2.754903 2.181947 3.362062 4.535884 8 H 1.089594 2.158193 3.390320 3.877297 3.417868 9 H 2.167336 1.087966 2.159231 3.435368 3.918301 10 C 3.804225 2.565749 1.495946 2.435701 3.730408 11 C 4.252922 3.730408 2.435701 1.495946 2.565748 12 H 3.418051 3.918301 3.435368 2.159231 1.087966 13 H 2.156424 3.417868 3.877297 3.390320 2.158193 14 H 4.809296 4.535885 3.362062 2.181947 2.754902 15 S 4.624093 3.739070 2.508651 2.508651 3.739069 16 O 4.514269 3.859908 2.990336 2.990336 3.859907 17 O 6.018912 5.036199 3.770892 3.770892 5.036198 18 H 4.910243 4.305456 2.978525 2.180765 3.219992 19 H 4.481434 3.219992 2.180766 2.978526 4.305456 6 7 8 9 10 6 C 0.000000 7 H 4.809295 0.000000 8 H 2.156424 4.801384 0.000000 9 H 3.418051 2.627980 2.487668 0.000000 10 C 4.252922 1.102810 4.694815 2.840669 0.000000 11 C 3.804225 3.619654 5.335802 4.586882 2.590794 12 H 2.167336 5.465635 4.314196 5.006222 4.586882 13 H 1.089594 5.868422 2.481672 4.314196 5.335802 14 H 4.089944 4.587670 5.868423 5.465636 3.619654 15 S 4.624092 2.468543 5.603158 4.278307 1.796670 16 O 4.514268 2.952204 5.371015 4.384149 2.661971 17 O 6.018912 3.193768 6.996133 5.450638 2.691611 18 H 4.481434 4.035570 5.995508 5.097469 2.949269 19 H 4.910244 1.745139 5.365059 3.396455 1.104983 11 12 13 14 15 11 C 0.000000 12 H 2.840668 0.000000 13 H 4.694814 2.487668 0.000000 14 H 1.102810 2.627979 4.801384 0.000000 15 S 1.796670 4.278306 5.603157 2.468543 0.000000 16 O 2.661971 4.384146 5.371013 2.952204 1.445689 17 O 2.691610 5.450636 6.996132 3.193767 1.441464 18 H 1.104983 3.396456 5.365059 1.745139 2.447959 19 H 2.949269 5.097469 5.995509 4.035570 2.447959 16 17 18 19 16 O 0.000000 17 O 2.473277 0.000000 18 H 3.606699 2.886444 0.000000 19 H 3.606699 2.886444 2.886065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991953 0.7485499 0.6738210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309226835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.849504136812E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001744870 -0.000005167 -0.002814819 2 6 0.000472318 -0.000033190 0.000313311 3 6 -0.000271380 0.000040956 0.002646694 4 6 -0.000271372 -0.000040995 0.002646691 5 6 0.000472344 0.000033182 0.000313293 6 6 0.001744886 0.000005194 -0.002814830 7 1 0.000029792 -0.000061579 0.000493127 8 1 0.000216794 -0.000009050 -0.000457558 9 1 0.000034854 -0.000002911 0.000038196 10 6 0.000068066 0.001004736 0.002975762 11 6 0.000068065 -0.001004773 0.002975762 12 1 0.000034859 0.000002910 0.000038194 13 1 0.000216797 0.000009055 -0.000457560 14 1 0.000029792 0.000061574 0.000493128 15 16 -0.002392934 0.000000001 -0.001765196 16 8 -0.002389744 0.000000017 -0.000620259 17 8 -0.000032034 0.000000045 -0.004638370 18 1 0.000112014 -0.000371523 0.000317216 19 1 0.000112014 0.000371519 0.000317218 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638370 RMS 0.001287247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005933806 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59179 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.942145 0.697624 0.336456 2 6 0 1.822139 1.415127 -0.112674 3 6 0 0.684790 0.713135 -0.493805 4 6 0 0.684789 -0.713133 -0.493809 5 6 0 1.822136 -1.415128 -0.112681 6 6 0 2.942144 -0.697629 0.336453 7 1 0 -0.787862 2.292657 -0.186586 8 1 0 3.812695 1.240818 0.702913 9 1 0 1.830556 2.503074 -0.113161 10 6 0 -0.682484 1.298682 -0.653348 11 6 0 -0.682486 -1.298677 -0.653356 12 1 0 1.830552 -2.503076 -0.113173 13 1 0 3.812692 -1.240827 0.702907 14 1 0 -0.787865 -2.292655 -0.186601 15 16 0 -1.634718 0.000001 0.140124 16 8 0 -1.364296 -0.000004 1.560338 17 8 0 -3.010466 0.000002 -0.290306 18 1 0 -0.965234 -1.458560 -1.709393 19 1 0 -0.965232 1.458573 -1.709384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403903 0.000000 3 C 2.405249 1.389825 0.000000 4 C 2.788410 2.443014 1.426268 0.000000 5 C 2.433077 2.830255 2.443014 1.389825 0.000000 6 C 1.395253 2.433077 2.788410 2.405249 1.403903 7 H 4.090312 2.754564 2.181278 3.361229 4.534889 8 H 1.089590 2.158212 3.390335 3.877352 3.417831 9 H 2.167357 1.087980 2.159062 3.435355 3.918211 10 C 3.805117 2.564960 1.495914 2.437681 3.732320 11 C 4.254749 3.732320 2.437681 1.495914 2.564960 12 H 3.417935 3.918211 3.435355 2.159062 1.087980 13 H 2.156323 3.417831 3.877352 3.390335 2.158212 14 H 4.809191 4.534890 3.361229 2.181278 2.754564 15 S 4.633886 3.743842 2.508096 2.508096 3.743841 16 O 4.531005 3.867160 2.987779 2.987779 3.867159 17 O 6.026034 5.038670 3.768938 3.768937 5.038670 18 H 4.909403 4.310108 2.986050 2.180798 3.212601 19 H 4.475724 3.212601 2.180799 2.986050 4.310109 6 7 8 9 10 6 C 0.000000 7 H 4.809191 0.000000 8 H 2.156323 4.802363 0.000000 9 H 3.417935 2.627885 2.487597 0.000000 10 C 4.254749 1.103158 4.695681 2.838615 0.000000 11 C 3.805117 3.623073 5.338084 4.589172 2.597359 12 H 2.167357 5.464479 4.314119 5.006150 4.589172 13 H 1.089590 5.868714 2.481645 4.314119 5.338084 14 H 4.090312 4.585311 5.868714 5.464479 3.623073 15 S 4.633886 2.465802 5.615217 4.282249 1.795250 16 O 4.531004 2.939441 5.392221 4.390111 2.655533 17 O 6.026034 3.194838 7.005828 5.452728 2.690329 18 H 4.475723 4.052411 5.994536 5.104796 2.966069 19 H 4.909403 1.745299 5.356788 3.384574 1.104864 11 12 13 14 15 11 C 0.000000 12 H 2.838614 0.000000 13 H 4.695681 2.487597 0.000000 14 H 1.103158 2.627884 4.802363 0.000000 15 S 1.795249 4.282248 5.615217 2.465802 0.000000 16 O 2.655533 4.390109 5.392220 2.939441 1.445730 17 O 2.690328 5.452727 7.005828 3.194838 1.441510 18 H 1.104864 3.384575 5.356788 1.745299 2.448739 19 H 2.966069 5.104797 5.994537 4.052411 2.448739 16 17 18 19 16 O 0.000000 17 O 2.476845 0.000000 18 H 3.602468 2.885167 0.000000 19 H 3.602468 2.885167 2.917133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060385 0.7473366 0.6718006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856207139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.856244457189E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001736505 -0.000000898 -0.002692473 2 6 0.000563810 -0.000045799 0.000262641 3 6 -0.000108605 0.000029911 0.002377789 4 6 -0.000108600 -0.000029945 0.002377787 5 6 0.000563834 0.000045793 0.000262625 6 6 0.001736516 0.000000921 -0.002692483 7 1 0.000027780 -0.000053536 0.000415274 8 1 0.000206781 -0.000008591 -0.000434882 9 1 0.000041275 -0.000004034 0.000038325 10 6 0.000141644 0.000748921 0.002653281 11 6 0.000141644 -0.000748954 0.002653285 12 1 0.000041279 0.000004033 0.000038323 13 1 0.000206783 0.000008595 -0.000434884 14 1 0.000027780 0.000053533 0.000415275 15 16 -0.002344092 0.000000002 -0.001228476 16 8 -0.003082886 0.000000012 -0.000234270 17 8 0.000002226 0.000000038 -0.004327288 18 1 0.000103162 -0.000292357 0.000275075 19 1 0.000103163 0.000292354 0.000275076 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327288 RMS 0.001216387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005223785 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83584 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.949330 0.697556 0.325558 2 6 0 1.824553 1.415036 -0.111739 3 6 0 0.684514 0.713178 -0.484427 4 6 0 0.684513 -0.713176 -0.484431 5 6 0 1.824550 -1.415038 -0.111746 6 6 0 2.949328 -0.697562 0.325554 7 1 0 -0.786545 2.291364 -0.167021 8 1 0 3.823781 1.240829 0.682468 9 1 0 1.832688 2.503001 -0.111381 10 6 0 -0.681738 1.301299 -0.642813 11 6 0 -0.681740 -1.301294 -0.642821 12 1 0 1.832684 -2.503002 -0.111394 13 1 0 3.823778 -1.240838 0.682462 14 1 0 -0.786548 -2.291362 -0.167035 15 16 0 -1.638279 0.000001 0.138560 16 8 0 -1.374698 -0.000004 1.560083 17 8 0 -3.010458 0.000002 -0.303385 18 1 0 -0.960691 -1.471700 -1.698164 19 1 0 -0.960690 1.471712 -1.698155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403969 0.000000 3 C 2.405350 1.389672 0.000000 4 C 2.788483 2.442923 1.426354 0.000000 5 C 2.432985 2.830074 2.442923 1.389672 0.000000 6 C 1.395118 2.432985 2.788483 2.405350 1.403969 7 H 4.091407 2.754784 2.180695 3.360360 4.534125 8 H 1.089585 2.158246 3.390435 3.877472 3.417796 9 H 2.167356 1.087995 2.158919 3.435297 3.918047 10 C 3.806166 2.564463 1.495867 2.439229 3.733899 11 C 4.256504 3.733899 2.439229 1.495867 2.564462 12 H 3.417806 3.918047 3.435297 2.158919 1.087995 13 H 2.156250 3.417796 3.877472 3.390435 2.158246 14 H 4.809684 4.534125 3.360360 2.180695 2.754784 15 S 4.644104 3.749157 2.508406 2.508406 3.749156 16 O 4.550589 3.877181 2.988144 2.988144 3.877180 17 O 6.033343 5.041466 3.767522 3.767521 5.041465 18 H 4.908094 4.313650 2.992249 2.180644 3.205855 19 H 4.470233 3.205855 2.180644 2.992249 4.313650 6 7 8 9 10 6 C 0.000000 7 H 4.809684 0.000000 8 H 2.156250 4.804201 0.000000 9 H 3.417806 2.628358 2.487513 0.000000 10 C 4.256504 1.103445 4.696778 2.837049 0.000000 11 C 3.806166 3.625543 5.340271 4.591017 2.602593 12 H 2.167356 5.463461 4.314042 5.006003 4.591017 13 H 1.089585 5.869681 2.481668 4.314042 5.340271 14 H 4.091407 4.582726 5.869681 5.463461 3.625543 15 S 4.644104 2.463570 5.627573 4.286618 1.794127 16 O 4.550588 2.929024 5.416092 4.398426 2.650723 17 O 6.033342 3.196048 7.015581 5.455084 2.689149 18 H 4.470233 4.066372 5.993029 5.110684 2.980118 19 H 4.908095 1.745431 5.349003 3.374073 1.104808 11 12 13 14 15 11 C 0.000000 12 H 2.837048 0.000000 13 H 4.696778 2.487513 0.000000 14 H 1.103445 2.628357 4.804201 0.000000 15 S 1.794127 4.286617 5.627573 2.463570 0.000000 16 O 2.650723 4.398424 5.416091 2.929024 1.445753 17 O 2.689149 5.455082 7.015581 3.196048 1.441594 18 H 1.104808 3.374074 5.349003 1.745431 2.449201 19 H 2.980118 5.110685 5.993030 4.066372 2.449201 16 17 18 19 16 O 0.000000 17 O 2.479562 0.000000 18 H 3.599092 2.883203 0.000000 19 H 3.599092 2.883204 2.943412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123779 0.7457835 0.6696615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175477483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.862589337198E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001700016 0.000002232 -0.002577973 2 6 0.000626643 -0.000051135 0.000203607 3 6 0.000007508 0.000021215 0.002169197 4 6 0.000007513 -0.000021243 0.002169197 5 6 0.000626660 0.000051130 0.000203593 6 6 0.001700027 -0.000002212 -0.002577984 7 1 0.000026675 -0.000046550 0.000358927 8 1 0.000196289 -0.000008090 -0.000413164 9 1 0.000046663 -0.000004541 0.000033798 10 6 0.000193952 0.000564841 0.002416375 11 6 0.000193952 -0.000564869 0.002416381 12 1 0.000046666 0.000004540 0.000033796 13 1 0.000196291 0.000008094 -0.000413166 14 1 0.000026675 0.000046547 0.000358929 15 16 -0.002265545 0.000000003 -0.000827695 16 8 -0.003576136 0.000000009 0.000038299 17 8 0.000055282 0.000000031 -0.004078408 18 1 0.000095435 -0.000235225 0.000243145 19 1 0.000095435 0.000235221 0.000243145 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078408 RMS 0.001169262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004583138 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.07998 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956651 0.697500 0.314627 2 6 0 1.827299 1.414925 -0.111016 3 6 0 0.684643 0.713194 -0.475412 4 6 0 0.684643 -0.713192 -0.475416 5 6 0 1.827297 -1.414927 -0.111023 6 6 0 2.956650 -0.697506 0.314623 7 1 0 -0.785188 2.290008 -0.149141 8 1 0 3.834824 1.240856 0.662128 9 1 0 1.835162 2.502906 -0.109813 10 6 0 -0.680773 1.303393 -0.632680 11 6 0 -0.680775 -1.303388 -0.632688 12 1 0 1.835158 -2.502908 -0.109826 13 1 0 3.834822 -1.240865 0.662123 14 1 0 -0.785191 -2.290006 -0.149156 15 16 0 -1.641864 0.000001 0.137475 16 8 0 -1.386907 -0.000004 1.560573 17 8 0 -3.010272 0.000003 -0.316358 18 1 0 -0.956208 -1.482937 -1.687437 19 1 0 -0.956206 1.482949 -1.687428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404032 0.000000 3 C 2.405499 1.389559 0.000000 4 C 2.788592 2.442813 1.426387 0.000000 5 C 2.432893 2.829852 2.442813 1.389559 0.000000 6 C 1.395006 2.432893 2.788592 2.405499 1.404032 7 H 4.092985 2.755416 2.180183 3.359475 4.533550 8 H 1.089578 2.158288 3.390584 3.877622 3.417764 9 H 2.167343 1.088010 2.158802 3.435207 3.917841 10 C 3.807276 2.564176 1.495804 2.440432 3.735211 11 C 4.258148 3.735212 2.440432 1.495804 2.564176 12 H 3.417677 3.917841 3.435207 2.158802 1.088010 13 H 2.156199 3.417764 3.877622 3.390584 2.158288 14 H 4.810580 4.533551 3.359475 2.180183 2.755415 15 S 4.654485 3.754844 2.509365 2.509364 3.754843 16 O 4.572241 3.889390 2.990854 2.990853 3.889389 17 O 6.040597 5.044429 3.766476 3.766476 5.044429 18 H 4.906428 4.316320 2.997397 2.180342 3.199626 19 H 4.464931 3.199626 2.180342 2.997398 4.316321 6 7 8 9 10 6 C 0.000000 7 H 4.810579 0.000000 8 H 2.156199 4.806599 0.000000 9 H 3.417677 2.629279 2.487430 0.000000 10 C 4.258148 1.103685 4.697984 2.835869 0.000000 11 C 3.807276 3.627288 5.342318 4.592517 2.606781 12 H 2.167343 5.462582 4.313971 5.005814 4.592517 13 H 1.089578 5.871091 2.481721 4.313971 5.342318 14 H 4.092985 4.580014 5.871091 5.462583 3.627288 15 S 4.654484 2.461742 5.639955 4.291316 1.793227 16 O 4.572241 2.920504 5.441820 4.408682 2.647229 17 O 6.040597 3.197356 7.025133 5.457602 2.688019 18 H 4.464931 4.078077 5.991118 5.115426 2.991991 19 H 4.906428 1.745542 5.341628 3.364658 1.104807 11 12 13 14 15 11 C 0.000000 12 H 2.835869 0.000000 13 H 4.697984 2.487430 0.000000 14 H 1.103685 2.629279 4.806599 0.000000 15 S 1.793227 4.291315 5.639954 2.461742 0.000000 16 O 2.647229 4.408680 5.441819 2.920504 1.445756 17 O 2.688019 5.457601 7.025132 3.197355 1.441703 18 H 1.104807 3.364658 5.341629 1.745542 2.449394 19 H 2.991991 5.115427 5.991118 4.078077 2.449394 16 17 18 19 16 O 0.000000 17 O 2.481569 0.000000 18 H 3.596409 2.880650 0.000000 19 H 3.596409 2.880650 2.965885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182304 0.7439950 0.6674617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329808720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.868652274903E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001646488 0.000004494 -0.002471979 2 6 0.000665960 -0.000052789 0.000144774 3 6 0.000088291 0.000014482 0.002004185 4 6 0.000088295 -0.000014505 0.002004184 5 6 0.000665974 0.000052785 0.000144762 6 6 0.001646497 -0.000004477 -0.002471988 7 1 0.000026336 -0.000041426 0.000319023 8 1 0.000185851 -0.000007554 -0.000392860 9 1 0.000050678 -0.000004685 0.000027301 10 6 0.000229483 0.000436321 0.002245048 11 6 0.000229482 -0.000436346 0.002245056 12 1 0.000050680 0.000004684 0.000027299 13 1 0.000185852 0.000007557 -0.000392862 14 1 0.000026336 0.000041424 0.000319024 15 16 -0.002175697 0.000000004 -0.000532610 16 8 -0.003904294 0.000000007 0.000221821 17 8 0.000116382 0.000000026 -0.003880724 18 1 0.000088702 -0.000195156 0.000220272 19 1 0.000088703 0.000195153 0.000220273 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904294 RMS 0.001134464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004116661 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32419 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.963981 0.697454 0.303742 2 6 0 1.830286 1.414804 -0.110519 3 6 0 0.685077 0.713189 -0.466727 4 6 0 0.685076 -0.713187 -0.466731 5 6 0 1.830284 -1.414805 -0.110526 6 6 0 2.963980 -0.697459 0.303739 7 1 0 -0.783777 2.288610 -0.132489 8 1 0 3.845682 1.240892 0.642038 9 1 0 1.837910 2.502799 -0.108548 10 6 0 -0.679646 1.305101 -0.622837 11 6 0 -0.679648 -1.305096 -0.622845 12 1 0 1.837906 -2.502800 -0.108561 13 1 0 3.845680 -1.240900 0.642032 14 1 0 -0.783780 -2.288608 -0.132503 15 16 0 -1.645425 0.000001 0.136767 16 8 0 -1.400452 -0.000004 1.561602 17 8 0 -3.009875 0.000003 -0.329222 18 1 0 -0.951824 -1.492775 -1.677065 19 1 0 -0.951823 1.492787 -1.677056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404090 0.000000 3 C 2.405675 1.389478 0.000000 4 C 2.788718 2.442691 1.426376 0.000000 5 C 2.432802 2.829609 2.442691 1.389478 0.000000 6 C 1.394913 2.432802 2.788718 2.405675 1.404090 7 H 4.094846 2.756328 2.179724 3.358576 4.533109 8 H 1.089571 2.158335 3.390760 3.877786 3.417734 9 H 2.167323 1.088024 2.158707 3.435096 3.917612 10 C 3.808386 2.564033 1.495727 2.441377 3.736322 11 C 4.259672 3.736322 2.441377 1.495727 2.564033 12 H 3.417553 3.917612 3.435096 2.158707 1.088024 13 H 2.156166 3.417734 3.877786 3.390760 2.158335 14 H 4.811714 4.533110 3.358576 2.179724 2.756328 15 S 4.664864 3.760770 2.510794 2.510794 3.760769 16 O 4.595317 3.903247 2.995362 2.995362 3.903246 17 O 6.047647 5.047440 3.765662 3.765662 5.047439 18 H 4.904512 4.318359 3.001774 2.179934 3.193783 19 H 4.459780 3.193783 2.179934 3.001774 4.318359 6 7 8 9 10 6 C 0.000000 7 H 4.811714 0.000000 8 H 2.156166 4.809314 0.000000 9 H 3.417553 2.630531 2.487356 0.000000 10 C 4.259672 1.103891 4.699216 2.834971 0.000000 11 C 3.808386 3.628500 5.344211 4.593763 2.610197 12 H 2.167323 5.461813 4.313907 5.005599 4.593763 13 H 1.089571 5.872750 2.481792 4.313907 5.344211 14 H 4.094847 4.577218 5.872751 5.461814 3.628500 15 S 4.664863 2.460217 5.652201 4.296255 1.792489 16 O 4.595316 2.913415 5.468761 4.420454 2.644737 17 O 6.047647 3.198740 7.034331 5.460193 2.686905 18 H 4.459780 4.088132 5.988927 5.119324 3.002264 19 H 4.904512 1.745641 5.334576 3.356032 1.104845 11 12 13 14 15 11 C 0.000000 12 H 2.834971 0.000000 13 H 4.699216 2.487356 0.000000 14 H 1.103891 2.630530 4.809314 0.000000 15 S 1.792489 4.296254 5.652200 2.460217 0.000000 16 O 2.644737 4.420452 5.468760 2.913415 1.445741 17 O 2.686904 5.460192 7.034330 3.198740 1.441828 18 H 1.104846 3.356033 5.334576 1.745641 2.449378 19 H 3.002264 5.119324 5.988927 4.088133 2.449378 16 17 18 19 16 O 0.000000 17 O 2.483034 0.000000 18 H 3.594245 2.877610 0.000000 19 H 3.594245 2.877610 2.985562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236473 0.7420548 0.6652411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6371404308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.874497611146E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001583443 0.000006156 -0.002374369 2 6 0.000687045 -0.000052800 0.000090806 3 6 0.000143376 0.000009348 0.001870328 4 6 0.000143379 -0.000009368 0.001870328 5 6 0.000687056 0.000052797 0.000090793 6 6 0.001583451 -0.000006141 -0.002374378 7 1 0.000026506 -0.000038049 0.000291084 8 1 0.000175670 -0.000007030 -0.000374181 9 1 0.000053336 -0.000004654 0.000020429 10 6 0.000252424 0.000348327 0.002121106 11 6 0.000252423 -0.000348349 0.002121113 12 1 0.000053338 0.000004654 0.000020427 13 1 0.000175671 0.000007033 -0.000374182 14 1 0.000026506 0.000038047 0.000291086 15 16 -0.002083084 0.000000003 -0.000317391 16 8 -0.004105892 0.000000006 0.000339108 17 8 0.000179806 0.000000023 -0.003720956 18 1 0.000082773 -0.000167581 0.000204424 19 1 0.000082773 0.000167579 0.000204424 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105892 RMS 0.001105241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814606 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56844 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.971242 0.697417 0.292939 2 6 0 1.833439 1.414676 -0.110237 3 6 0 0.685735 0.713167 -0.458326 4 6 0 0.685734 -0.713165 -0.458330 5 6 0 1.833437 -1.414677 -0.110244 6 6 0 2.971241 -0.697422 0.292936 7 1 0 -0.782298 2.287173 -0.116659 8 1 0 3.856282 1.240933 0.622247 9 1 0 1.840865 2.502684 -0.107612 10 6 0 -0.678400 1.306537 -0.613178 11 6 0 -0.678402 -1.306533 -0.613186 12 1 0 1.840862 -2.502685 -0.107624 13 1 0 3.856280 -1.240941 0.622241 14 1 0 -0.782301 -2.287171 -0.116674 15 16 0 -1.648939 0.000001 0.136350 16 8 0 -1.414966 -0.000004 1.563003 17 8 0 -3.009250 0.000003 -0.341999 18 1 0 -0.947562 -1.501646 -1.666903 19 1 0 -0.947560 1.501658 -1.666894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404139 0.000000 3 C 2.405866 1.389426 0.000000 4 C 2.788851 2.442560 1.426332 0.000000 5 C 2.432714 2.829353 2.442560 1.389426 0.000000 6 C 1.394839 2.432714 2.788851 2.405866 1.404139 7 H 4.096847 2.757421 2.179301 3.357660 4.532748 8 H 1.089564 2.158383 3.390951 3.877953 3.417706 9 H 2.167298 1.088037 2.158633 3.434969 3.917369 10 C 3.809457 2.563977 1.495638 2.442138 3.737282 11 C 4.261077 3.737282 2.442138 1.495638 2.563977 12 H 3.417435 3.917369 3.434969 2.158633 1.088037 13 H 2.156146 3.417706 3.877953 3.390951 2.158383 14 H 4.812965 4.532748 3.357660 2.179301 2.757421 15 S 4.675146 3.766838 2.512559 2.512558 3.766838 16 O 4.619338 3.918314 3.001221 3.001221 3.918313 17 O 6.054405 5.050411 3.764977 3.764976 5.050410 18 H 4.902436 4.319966 3.005614 2.179451 3.188213 19 H 4.454746 3.188213 2.179451 3.005614 4.319967 6 7 8 9 10 6 C 0.000000 7 H 4.812965 0.000000 8 H 2.156146 4.812175 0.000000 9 H 3.417435 2.632017 2.487291 0.000000 10 C 4.261077 1.104070 4.700418 2.834266 0.000000 11 C 3.809457 3.629332 5.345955 4.594828 2.613070 12 H 2.167298 5.461116 4.313851 5.005369 4.594828 13 H 1.089564 5.874519 2.481874 4.313851 5.345955 14 H 4.096847 4.574344 5.874519 5.461116 3.629332 15 S 4.675145 2.458910 5.664228 4.301358 1.791864 16 O 4.619337 2.907355 5.496454 4.433378 2.642981 17 O 6.054404 3.200194 7.043097 5.462780 2.685783 18 H 4.454746 4.097037 5.986557 5.122633 3.011425 19 H 4.902437 1.745730 5.327762 3.347945 1.104914 11 12 13 14 15 11 C 0.000000 12 H 2.834266 0.000000 13 H 4.700418 2.487291 0.000000 14 H 1.104070 2.632017 4.812175 0.000000 15 S 1.791864 4.301357 5.664227 2.458910 0.000000 16 O 2.642981 4.433376 5.496453 2.907355 1.445712 17 O 2.685783 5.462780 7.043096 3.200193 1.441965 18 H 1.104914 3.347945 5.327762 1.745730 2.449203 19 H 3.011425 5.122634 5.986558 4.097038 2.449203 16 17 18 19 16 O 0.000000 17 O 2.484104 0.000000 18 H 3.592449 2.874174 0.000000 19 H 3.592449 2.874174 3.003304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286889 0.7400244 0.6630253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5339753897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.880160146233E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001515709 0.000007383 -0.002284510 2 6 0.000694464 -0.000052163 0.000043657 3 6 0.000180176 0.000005492 0.001758908 4 6 0.000180177 -0.000005510 0.001758908 5 6 0.000694474 0.000052160 0.000043646 6 6 0.001515715 -0.000007369 -0.002284519 7 1 0.000026945 -0.000036004 0.000271551 8 1 0.000165823 -0.000006555 -0.000357125 9 1 0.000054818 -0.000004553 0.000014000 10 6 0.000266270 0.000288772 0.002029986 11 6 0.000266270 -0.000288792 0.002029993 12 1 0.000054820 0.000004552 0.000013998 13 1 0.000165824 0.000006558 -0.000357127 14 1 0.000026945 0.000036002 0.000271552 15 16 -0.001991303 0.000000003 -0.000161308 16 8 -0.004214651 0.000000005 0.000408705 17 8 0.000242546 0.000000020 -0.003587497 18 1 0.000077489 -0.000148828 0.000193592 19 1 0.000077489 0.000148826 0.000193592 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214651 RMS 0.001078169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630749 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81272 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.978389 0.697387 0.282224 2 6 0 1.836702 1.414543 -0.110153 3 6 0 0.686556 0.713131 -0.450164 4 6 0 0.686555 -0.713129 -0.450168 5 6 0 1.836700 -1.414545 -0.110160 6 6 0 2.978388 -0.697392 0.282221 7 1 0 -0.780745 2.285692 -0.101334 8 1 0 3.866592 1.240977 0.602757 9 1 0 1.843971 2.502563 -0.106990 10 6 0 -0.677068 1.307789 -0.603616 11 6 0 -0.677070 -1.307785 -0.603624 12 1 0 1.843967 -2.502565 -0.107003 13 1 0 3.866590 -1.240985 0.602751 14 1 0 -0.780748 -2.285691 -0.101349 15 16 0 -1.652394 0.000001 0.136153 16 8 0 -1.430177 -0.000004 1.564647 17 8 0 -3.008390 0.000003 -0.354715 18 1 0 -0.943428 -1.509884 -1.656830 19 1 0 -0.943426 1.509896 -1.656821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404181 0.000000 3 C 2.406063 1.389396 0.000000 4 C 2.788988 2.442424 1.426259 0.000000 5 C 2.432627 2.829088 2.442424 1.389396 0.000000 6 C 1.394779 2.432627 2.788988 2.406063 1.404181 7 H 4.098892 2.758624 2.178900 3.356722 4.532422 8 H 1.089558 2.158430 3.391149 3.878120 3.417676 9 H 2.167269 1.088049 2.158575 3.434830 3.917116 10 C 3.810469 2.563970 1.495539 2.442770 3.738132 11 C 4.262373 3.738132 2.442770 1.495539 2.563970 12 H 3.417324 3.917116 3.434830 2.158575 1.088049 13 H 2.156137 3.417676 3.878120 3.391149 2.158430 14 H 4.814249 4.532422 3.356722 2.178900 2.758623 15 S 4.685279 3.772981 2.514559 2.514559 3.772981 16 O 4.643965 3.934259 3.008086 3.008085 3.934258 17 O 6.060822 5.053281 3.764344 3.764344 5.053281 18 H 4.900268 4.321297 3.009100 2.178921 3.182827 19 H 4.449798 3.182827 2.178921 3.009101 4.321298 6 7 8 9 10 6 C 0.000000 7 H 4.814248 0.000000 8 H 2.156137 4.815072 0.000000 9 H 3.417324 2.633666 2.487235 0.000000 10 C 4.262373 1.104233 4.701558 2.833683 0.000000 11 C 3.810469 3.629893 5.347561 4.595764 2.615574 12 H 2.167269 5.460453 4.313801 5.005128 4.595764 13 H 1.089558 5.876301 2.481962 4.313801 5.347561 14 H 4.098893 4.571383 5.876302 5.460454 3.629893 15 S 4.685278 2.457755 5.675998 4.306565 1.791321 16 O 4.643965 2.902010 5.524584 4.447163 2.641753 17 O 6.060822 3.201716 7.051394 5.465307 2.684645 18 H 4.449798 4.105172 5.984084 5.125557 3.019849 19 H 4.900268 1.745813 5.321117 3.340202 1.105004 11 12 13 14 15 11 C 0.000000 12 H 2.833683 0.000000 13 H 4.701558 2.487235 0.000000 14 H 1.104233 2.633665 4.815072 0.000000 15 S 1.791321 4.306565 5.675997 2.457755 0.000000 16 O 2.641753 4.447161 5.524583 2.902010 1.445674 17 O 2.684645 5.465307 7.051393 3.201715 1.442109 18 H 1.105004 3.340202 5.321117 1.745813 2.448913 19 H 3.019850 5.125557 5.984085 4.105172 2.448913 16 17 18 19 16 O 0.000000 17 O 2.484896 0.000000 18 H 3.590902 2.870423 0.000000 19 H 3.590902 2.870424 3.019780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334116 0.7379468 0.6608303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4263325487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.885658579348E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001446247 0.000008346 -0.002201505 2 6 0.000691928 -0.000051303 0.000003749 3 6 0.000204131 0.000002624 0.001663916 4 6 0.000204133 -0.000002640 0.001663916 5 6 0.000691937 0.000051301 0.000003738 6 6 0.001446253 -0.000008332 -0.002201514 7 1 0.000027495 -0.000034909 0.000257748 8 1 0.000156363 -0.000006142 -0.000341593 9 1 0.000055349 -0.000004438 0.000008348 10 6 0.000273643 0.000248736 0.001960885 11 6 0.000273642 -0.000248755 0.001960891 12 1 0.000055350 0.000004438 0.000008347 13 1 0.000156364 0.000006144 -0.000341594 14 1 0.000027495 0.000034907 0.000257749 15 16 -0.001901857 0.000000001 -0.000048545 16 8 -0.004257028 0.000000005 0.000444592 17 8 0.000303113 0.000000018 -0.003471483 18 1 0.000072722 -0.000136115 0.000186177 19 1 0.000072722 0.000136113 0.000186177 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257028 RMS 0.001051721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529138 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05701 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.985398 0.697363 0.271593 2 6 0 1.840032 1.414408 -0.110243 3 6 0 0.687495 0.713084 -0.442202 4 6 0 0.687494 -0.713082 -0.442206 5 6 0 1.840030 -1.414410 -0.110250 6 6 0 2.985397 -0.697368 0.271590 7 1 0 -0.779115 2.284162 -0.086281 8 1 0 3.876602 1.241023 0.583543 9 1 0 1.847179 2.502439 -0.106655 10 6 0 -0.675674 1.308919 -0.594085 11 6 0 -0.675676 -1.308915 -0.594093 12 1 0 1.847175 -2.502441 -0.106668 13 1 0 3.876600 -1.241031 0.583537 14 1 0 -0.779118 -2.284161 -0.086295 15 16 0 -1.655783 0.000001 0.136124 16 8 0 -1.445890 -0.000004 1.566436 17 8 0 -3.007292 0.000003 -0.367395 18 1 0 -0.939422 -1.517734 -1.646755 19 1 0 -0.939420 1.517745 -1.646745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404214 0.000000 3 C 2.406264 1.389386 0.000000 4 C 2.789126 2.442285 1.426165 0.000000 5 C 2.432541 2.828818 2.442285 1.389386 0.000000 6 C 1.394732 2.432541 2.789126 2.406264 1.404214 7 H 4.100922 2.759887 2.178511 3.355755 4.532099 8 H 1.089552 2.158476 3.391353 3.878285 3.417645 9 H 2.167237 1.088061 2.158530 3.434682 3.916857 10 C 3.811411 2.563983 1.495433 2.443314 3.738902 11 C 4.263570 3.738902 2.443314 1.495433 2.563983 12 H 3.417218 3.916857 3.434682 2.158530 1.088061 13 H 2.156136 3.417645 3.878285 3.391353 2.158476 14 H 4.815511 4.532100 3.355756 2.178511 2.759887 15 S 4.695235 3.779149 2.516724 2.516724 3.779149 16 O 4.668967 3.950835 3.015701 3.015700 3.950834 17 O 6.066874 5.056008 3.763713 3.763713 5.056008 18 H 4.898053 4.322463 3.012367 2.178362 3.177558 19 H 4.444913 3.177558 2.178362 3.012367 4.322464 6 7 8 9 10 6 C 0.000000 7 H 4.815511 0.000000 8 H 2.156136 4.817935 0.000000 9 H 3.417218 2.635427 2.487188 0.000000 10 C 4.263570 1.104384 4.702620 2.833172 0.000000 11 C 3.811411 3.630258 5.349042 4.596609 2.617834 12 H 2.167237 5.459797 4.313756 5.004880 4.596609 13 H 1.089552 5.878037 2.482054 4.313756 5.349041 14 H 4.100922 4.568323 5.878038 5.459797 3.630258 15 S 4.695235 2.456706 5.687496 4.311831 1.790834 16 O 4.668966 2.897150 5.552940 4.461587 2.640902 17 O 6.066873 3.203308 7.059208 5.467729 2.683485 18 H 4.444913 4.112808 5.981560 5.128240 3.027812 19 H 4.898054 1.745893 5.314587 3.332662 1.105108 11 12 13 14 15 11 C 0.000000 12 H 2.833172 0.000000 13 H 4.702620 2.487188 0.000000 14 H 1.104384 2.635427 4.817935 0.000000 15 S 1.790834 4.311830 5.687496 2.456706 0.000000 16 O 2.640902 4.461586 5.552940 2.897150 1.445630 17 O 2.683485 5.467729 7.059208 3.203308 1.442258 18 H 1.105108 3.332663 5.314587 1.745893 2.448540 19 H 3.027812 5.128240 5.981560 4.112808 2.448540 16 17 18 19 16 O 0.000000 17 O 2.485494 0.000000 18 H 3.589513 2.866422 0.000000 19 H 3.589513 2.866422 3.035479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378624 0.7358517 0.6586656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3162201053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.891003304592E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001376917 0.000009101 -0.002124424 2 6 0.000682247 -0.000050385 -0.000029328 3 6 0.000219095 0.000000521 0.001581201 4 6 0.000219097 -0.000000536 0.001581200 5 6 0.000682254 0.000050384 -0.000029337 6 6 0.001376922 -0.000009089 -0.002124431 7 1 0.000028039 -0.000034457 0.000247750 8 1 0.000147308 -0.000005793 -0.000327404 9 1 0.000055142 -0.000004326 0.000003573 10 6 0.000276483 0.000221814 0.001906123 11 6 0.000276483 -0.000221831 0.001906129 12 1 0.000055143 0.000004325 0.000003571 13 1 0.000147309 0.000005795 -0.000327405 14 1 0.000028039 0.000034456 0.000247752 15 16 -0.001815268 0.000000002 0.000032735 16 8 -0.004252645 0.000000005 0.000456961 17 8 0.000360630 0.000000016 -0.003366694 18 1 0.000068403 -0.000127462 0.000181014 19 1 0.000068403 0.000127460 0.000181014 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252645 RMS 0.001025322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483986 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30130 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992256 0.697345 0.261037 2 6 0 1.843398 1.414271 -0.110484 3 6 0 0.688520 0.713028 -0.434406 4 6 0 0.688520 -0.713026 -0.434410 5 6 0 1.843396 -1.414272 -0.110492 6 6 0 2.992255 -0.697350 0.261033 7 1 0 -0.777409 2.282574 -0.071334 8 1 0 3.886314 1.241070 0.564574 9 1 0 1.850453 2.502313 -0.106571 10 6 0 -0.674235 1.309972 -0.584538 11 6 0 -0.674237 -1.309967 -0.584546 12 1 0 1.850449 -2.502314 -0.106584 13 1 0 3.886312 -1.241078 0.564568 14 1 0 -0.777412 -2.282573 -0.071348 15 16 0 -1.659106 0.000001 0.136221 16 8 0 -1.461967 -0.000004 1.568300 17 8 0 -3.005956 0.000003 -0.380055 18 1 0 -0.935539 -1.525367 -1.636612 19 1 0 -0.935538 1.525379 -1.636602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404238 0.000000 3 C 2.406467 1.389392 0.000000 4 C 2.789264 2.442143 1.426054 0.000000 5 C 2.432455 2.828543 2.442143 1.389392 0.000000 6 C 1.394695 2.432455 2.789264 2.406467 1.404238 7 H 4.102901 2.761180 2.178129 3.354757 4.531758 8 H 1.089546 2.158520 3.391559 3.878447 3.417612 9 H 2.167201 1.088072 2.158495 3.434526 3.916593 10 C 3.812279 2.563998 1.495321 2.443800 3.739612 11 C 4.264679 3.739612 2.443800 1.495321 2.563998 12 H 3.417117 3.916593 3.434526 2.158495 1.088072 13 H 2.156143 3.417612 3.878447 3.391559 2.158520 14 H 4.816720 4.531758 3.354757 2.178129 2.761180 15 S 4.705001 3.785308 2.519002 2.519002 3.785308 16 O 4.694181 3.967862 3.023879 3.023878 3.967861 17 O 6.072548 5.058563 3.763046 3.763046 5.058563 18 H 4.895824 4.323544 3.015507 2.177786 3.172360 19 H 4.440072 3.172360 2.177786 3.015507 4.323544 6 7 8 9 10 6 C 0.000000 7 H 4.816719 0.000000 8 H 2.156143 4.820728 0.000000 9 H 3.417117 2.637268 2.487147 0.000000 10 C 4.264679 1.104527 4.703596 2.832698 0.000000 11 C 3.812279 3.630480 5.350411 4.597390 2.619939 12 H 2.167201 5.459124 4.313714 5.004627 4.597390 13 H 1.089546 5.879693 2.482148 4.313714 5.350411 14 H 4.102901 4.565148 5.879694 5.459125 3.630480 15 S 4.705001 2.455731 5.698721 4.317119 1.790388 16 O 4.694181 2.892608 5.581383 4.476483 2.640316 17 O 6.072547 3.204975 7.066538 5.470014 2.682303 18 H 4.440072 4.120136 5.979019 5.130787 3.035504 19 H 4.895825 1.745971 5.308132 3.325227 1.105223 11 12 13 14 15 11 C 0.000000 12 H 2.832698 0.000000 13 H 4.703596 2.487147 0.000000 14 H 1.104527 2.637268 4.820728 0.000000 15 S 1.790388 4.317118 5.698721 2.455731 0.000000 16 O 2.640316 4.476482 5.581382 2.892608 1.445584 17 O 2.682303 5.470013 7.066538 3.204975 1.442410 18 H 1.105223 3.325228 5.308132 1.745971 2.448108 19 H 3.035504 5.130788 5.979019 4.120136 2.448108 16 17 18 19 16 O 0.000000 17 O 2.485958 0.000000 18 H 3.588219 2.862222 0.000000 19 H 3.588219 2.862222 3.050746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420788 0.7337592 0.6565372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2050407143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.896200537891E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001308831 0.000009696 -0.002052375 2 6 0.000667541 -0.000049461 -0.000056318 3 6 0.000227783 -0.000000988 0.001507852 4 6 0.000227783 0.000000975 0.001507853 5 6 0.000667547 0.000049459 -0.000056327 6 6 0.001308835 -0.000009685 -0.002052383 7 1 0.000028509 -0.000034438 0.000240209 8 1 0.000138667 -0.000005503 -0.000314377 9 1 0.000054382 -0.000004221 -0.000000363 10 6 0.000276165 0.000203568 0.001860424 11 6 0.000276164 -0.000203584 0.001860429 12 1 0.000054383 0.000004221 -0.000000364 13 1 0.000138668 0.000005505 -0.000314378 14 1 0.000028509 0.000034437 0.000240210 15 16 -0.001731729 0.000000001 0.000091159 16 8 -0.004215642 0.000000005 0.000453085 17 8 0.000414652 0.000000015 -0.003268928 18 1 0.000064475 -0.000121472 0.000177295 19 1 0.000064476 0.000121470 0.000177295 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215642 RMS 0.000998826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479545 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54560 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998958 0.697331 0.250543 2 6 0 1.846778 1.414131 -0.110858 3 6 0 0.689609 0.712965 -0.426751 4 6 0 0.689608 -0.712963 -0.426755 5 6 0 1.846776 -1.414133 -0.110865 6 6 0 2.998957 -0.697336 0.250540 7 1 0 -0.775630 2.280923 -0.056383 8 1 0 3.895736 1.241118 0.545817 9 1 0 1.853763 2.502184 -0.106704 10 6 0 -0.672764 1.310977 -0.574945 11 6 0 -0.672765 -1.310972 -0.574953 12 1 0 1.853760 -2.502185 -0.106717 13 1 0 3.895734 -1.241126 0.545811 14 1 0 -0.775633 -2.280922 -0.056397 15 16 0 -1.662360 0.000001 0.136416 16 8 0 -1.478308 -0.000004 1.570187 17 8 0 -3.004382 0.000003 -0.392704 18 1 0 -0.931772 -1.532903 -1.626356 19 1 0 -0.931771 1.532914 -1.626347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404255 0.000000 3 C 2.406671 1.389411 0.000000 4 C 2.789402 2.442001 1.425929 0.000000 5 C 2.432369 2.828264 2.442001 1.389411 0.000000 6 C 1.394667 2.432369 2.789402 2.406671 1.404255 7 H 4.104813 2.762485 2.177749 3.353723 4.531382 8 H 1.089541 2.158561 3.391767 3.878606 3.417576 9 H 2.167162 1.088083 2.158469 3.434365 3.916325 10 C 3.813074 2.564002 1.495205 2.444248 3.740277 11 C 4.265710 3.740277 2.444248 1.495205 2.564002 12 H 3.417019 3.916325 3.434365 2.158469 1.088083 13 H 2.156155 3.417576 3.878606 3.391767 2.158561 14 H 4.817857 4.531382 3.353723 2.177749 2.762485 15 S 4.714572 3.791433 2.521356 2.521356 3.791433 16 O 4.719497 3.985209 3.032483 3.032482 3.985208 17 O 6.077839 5.060924 3.762319 3.762319 5.060923 18 H 4.893602 4.324591 3.018585 2.177204 3.167199 19 H 4.435262 3.167199 2.177204 3.018585 4.324592 6 7 8 9 10 6 C 0.000000 7 H 4.817857 0.000000 8 H 2.156155 4.823433 0.000000 9 H 3.417019 2.639166 2.487112 0.000000 10 C 4.265710 1.104665 4.704485 2.832236 0.000000 11 C 3.813074 3.630593 5.351681 4.598126 2.621949 12 H 2.167162 5.458420 4.313674 5.004369 4.598126 13 H 1.089541 5.881251 2.482243 4.313674 5.351681 14 H 4.104813 4.561845 5.881251 5.458421 3.630593 15 S 4.714572 2.454805 5.709677 4.322401 1.789970 16 O 4.719497 2.888272 5.609819 4.491726 2.639917 17 O 6.077839 3.206718 7.073388 5.472136 2.681102 18 H 4.435262 4.127283 5.976484 5.133271 3.043058 19 H 4.893602 1.746048 5.301722 3.317830 1.105345 11 12 13 14 15 11 C 0.000000 12 H 2.832236 0.000000 13 H 4.704485 2.487112 0.000000 14 H 1.104665 2.639166 4.823433 0.000000 15 S 1.789970 4.322401 5.709677 2.454805 0.000000 16 O 2.639917 4.491725 5.609818 2.888272 1.445536 17 O 2.681102 5.472136 7.073387 3.206718 1.442564 18 H 1.105345 3.317830 5.301722 1.746048 2.447635 19 H 3.043058 5.133272 5.976485 4.127283 2.447635 16 17 18 19 16 O 0.000000 17 O 2.486331 0.000000 18 H 3.586972 2.857868 0.000000 19 H 3.586972 2.857868 3.065817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460905 0.7316828 0.6544485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0937697499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.901254407488E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001242624 0.000010181 -0.001984573 2 6 0.000649404 -0.000048545 -0.000078061 3 6 0.000232081 -0.000002055 0.001441788 4 6 0.000232082 0.000002043 0.001441786 5 6 0.000649409 0.000048544 -0.000078068 6 6 0.001242628 -0.000010170 -0.001984579 7 1 0.000028871 -0.000034705 0.000234201 8 1 0.000130435 -0.000005262 -0.000302338 9 1 0.000053220 -0.000004125 -0.000003546 10 6 0.000273649 0.000190964 0.001820240 11 6 0.000273649 -0.000190980 0.001820245 12 1 0.000053221 0.000004125 -0.000003547 13 1 0.000130435 0.000005264 -0.000302339 14 1 0.000028871 0.000034704 0.000234202 15 16 -0.001651294 0.000000002 0.000132984 16 8 -0.004156050 0.000000004 0.000438107 17 8 0.000464972 0.000000013 -0.003175452 18 1 0.000060896 -0.000117187 0.000174475 19 1 0.000060896 0.000117185 0.000174475 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156050 RMS 0.000972259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506297 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78990 # 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 3.005502 0.697321 0.240103 2 6 0 1.850154 1.413991 -0.111344 3 6 0 0.690744 0.712897 -0.419214 4 6 0 0.690743 -0.712896 -0.419218 5 6 0 1.850152 -1.413992 -0.111352 6 6 0 3.005501 -0.697326 0.240100 7 1 0 -0.773784 2.279202 -0.041353 8 1 0 3.904877 1.241165 0.527242 9 1 0 1.857088 2.502053 -0.107021 10 6 0 -0.671267 1.311954 -0.565285 11 6 0 -0.671269 -1.311950 -0.565293 12 1 0 1.857085 -2.502055 -0.107035 13 1 0 3.904875 -1.241173 0.527236 14 1 0 -0.773787 -2.279200 -0.041367 15 16 0 -1.665548 0.000001 0.136686 16 8 0 -1.494844 -0.000004 1.572060 17 8 0 -3.002572 0.000003 -0.405348 18 1 0 -0.928113 -1.540420 -1.615958 19 1 0 -0.928111 1.540431 -1.615949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.406875 1.389442 0.000000 4 C 2.789539 2.441857 1.425793 0.000000 5 C 2.432283 2.827983 2.441857 1.389442 0.000000 6 C 1.394647 2.432283 2.789539 2.406875 1.404265 7 H 4.106650 2.763791 2.177368 3.352651 4.530963 8 H 1.089537 2.158599 3.391976 3.878763 3.417537 9 H 2.167120 1.088093 2.158449 3.434199 3.916054 10 C 3.813798 2.563989 1.495085 2.444672 3.740908 11 C 4.266671 3.740908 2.444672 1.495085 2.563989 12 H 3.416925 3.916054 3.434199 2.158449 1.088093 13 H 2.156172 3.417537 3.878763 3.391976 2.158599 14 H 4.818914 4.530963 3.352651 2.177368 2.763791 15 S 4.723945 3.797505 2.523758 2.523758 3.797505 16 O 4.744838 4.002779 3.041413 3.041413 4.002778 17 O 6.082747 5.063077 3.761514 3.761514 5.063077 18 H 4.891398 4.325642 3.021644 2.176621 3.162053 19 H 4.430472 3.162053 2.176621 3.021645 4.325642 6 7 8 9 10 6 C 0.000000 7 H 4.818914 0.000000 8 H 2.156172 4.826043 0.000000 9 H 3.416925 2.641110 2.487080 0.000000 10 C 4.266671 1.104800 4.705287 2.831770 0.000000 11 C 3.813798 3.630618 5.352863 4.598828 2.623903 12 H 2.167120 5.457673 4.313636 5.004108 4.598828 13 H 1.089537 5.882702 2.482338 4.313636 5.352863 14 H 4.106650 4.558402 5.882703 5.457674 3.630618 15 S 4.723945 2.453915 5.720372 4.327658 1.789575 16 O 4.744838 2.884061 5.638185 4.507222 2.639650 17 O 6.082747 3.208541 7.079764 5.474080 2.679883 18 H 4.430472 4.134333 5.973970 5.135740 3.050561 19 H 4.891399 1.746125 5.295338 3.310425 1.105471 11 12 13 14 15 11 C 0.000000 12 H 2.831770 0.000000 13 H 4.705287 2.487080 0.000000 14 H 1.104800 2.641110 4.826043 0.000000 15 S 1.789574 4.327657 5.720372 2.453915 0.000000 16 O 2.639650 4.507221 5.638185 2.884061 1.445489 17 O 2.679883 5.474079 7.079764 3.208540 1.442718 18 H 1.105471 3.310426 5.295338 1.746125 2.447134 19 H 3.050561 5.135741 5.973970 4.134333 2.447134 16 17 18 19 16 O 0.000000 17 O 2.486642 0.000000 18 H 3.585739 2.853395 0.000000 19 H 3.585739 2.853395 3.080851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499206 0.7296316 0.6524017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9830835157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.906167991303E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001178650 0.000010564 -0.001920333 2 6 0.000628974 -0.000047637 -0.000095384 3 6 0.000233322 -0.000002769 0.001381489 4 6 0.000233323 0.000002758 0.001381489 5 6 0.000628978 0.000047636 -0.000095390 6 6 0.001178653 -0.000010553 -0.001920338 7 1 0.000029111 -0.000035158 0.000229108 8 1 0.000122599 -0.000005064 -0.000291136 9 1 0.000051773 -0.000004035 -0.000006084 10 6 0.000269615 0.000181960 0.001783246 11 6 0.000269615 -0.000181975 0.001783250 12 1 0.000051774 0.000004035 -0.000006085 13 1 0.000122599 0.000005066 -0.000291137 14 1 0.000029111 0.000035157 0.000229109 15 16 -0.001573939 0.000000001 0.000162726 16 8 -0.004080925 0.000000004 0.000415649 17 8 0.000511523 0.000000012 -0.003084558 18 1 0.000057622 -0.000113959 0.000172189 19 1 0.000057622 0.000113957 0.000172189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080925 RMS 0.000945704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555872 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03421 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.011888 0.697314 0.229706 2 6 0 1.853513 1.413849 -0.111928 3 6 0 0.691913 0.712825 -0.411777 4 6 0 0.691912 -0.712823 -0.411781 5 6 0 1.853511 -1.413851 -0.111935 6 6 0 3.011887 -0.697319 0.229703 7 1 0 -0.771876 2.277406 -0.026198 8 1 0 3.913748 1.241213 0.508821 9 1 0 1.860410 2.501922 -0.107495 10 6 0 -0.669753 1.312917 -0.555546 11 6 0 -0.669755 -1.312912 -0.555554 12 1 0 1.860406 -2.501924 -0.107509 13 1 0 3.913746 -1.241220 0.508815 14 1 0 -0.771879 -2.277405 -0.026212 15 16 0 -1.668668 0.000001 0.137013 16 8 0 -1.511523 -0.000004 1.573890 17 8 0 -3.000529 0.000003 -0.417987 18 1 0 -0.924553 -1.547970 -1.605400 19 1 0 -0.924552 1.547981 -1.605391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404268 0.000000 3 C 2.407079 1.389482 0.000000 4 C 2.789675 2.441714 1.425648 0.000000 5 C 2.432195 2.827700 2.441714 1.389482 0.000000 6 C 1.394633 2.432195 2.789675 2.407079 1.404268 7 H 4.108412 2.765094 2.176985 3.351540 4.530495 8 H 1.089532 2.158634 3.392184 3.878916 3.417495 9 H 2.167076 1.088104 2.158435 3.434030 3.915782 10 C 3.814456 2.563954 1.494963 2.445081 3.741512 11 C 4.267569 3.741512 2.445081 1.494963 2.563954 12 H 3.416833 3.915782 3.434030 2.158435 1.088104 13 H 2.156192 3.417495 3.878916 3.392184 2.158634 14 H 4.819890 4.530495 3.351540 2.176985 2.765094 15 S 4.733122 3.803512 2.526189 2.526189 3.803511 16 O 4.770150 4.020502 3.050595 3.050595 4.020501 17 O 6.087275 5.065013 3.760622 3.760622 5.065013 18 H 4.889222 4.326718 3.024713 2.176041 3.156908 19 H 4.425695 3.156908 2.176041 3.024714 4.326718 6 7 8 9 10 6 C 0.000000 7 H 4.819890 0.000000 8 H 2.156192 4.828562 0.000000 9 H 3.416833 2.643094 2.487053 0.000000 10 C 4.267569 1.104933 4.706007 2.831291 0.000000 11 C 3.814456 3.630569 5.353965 4.599506 2.625829 12 H 2.167076 5.456877 4.313600 5.003846 4.599506 13 H 1.089532 5.884048 2.482433 4.313600 5.353965 14 H 4.108412 4.554810 5.884048 5.456878 3.630569 15 S 4.733122 2.453049 5.730813 4.332873 1.789195 16 O 4.770150 2.879922 5.666441 4.522900 2.639476 17 O 6.087274 3.210445 7.085675 5.475831 2.678653 18 H 4.425695 4.141339 5.971484 5.138226 3.058069 19 H 4.889222 1.746202 5.288964 3.302984 1.105600 11 12 13 14 15 11 C 0.000000 12 H 2.831291 0.000000 13 H 4.706007 2.487053 0.000000 14 H 1.104933 2.643093 4.828562 0.000000 15 S 1.789195 4.332872 5.730813 2.453049 0.000000 16 O 2.639476 4.522899 5.666441 2.879922 1.445444 17 O 2.678652 5.475831 7.085675 3.210445 1.442872 18 H 1.105600 3.302985 5.288964 1.746202 2.446615 19 H 3.058069 5.138226 5.971485 4.141339 2.446615 16 17 18 19 16 O 0.000000 17 O 2.486908 0.000000 18 H 3.584497 2.848832 0.000000 19 H 3.584497 2.848832 3.095950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535874 0.7276115 0.6503977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8734493588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.910943829523E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001117061 0.000010873 -0.001859089 2 6 0.000607097 -0.000046738 -0.000109027 3 6 0.000232423 -0.000003217 0.001325822 4 6 0.000232424 0.000003206 0.001325822 5 6 0.000607101 0.000046737 -0.000109033 6 6 0.001117064 -0.000010863 -0.001859094 7 1 0.000029228 -0.000035727 0.000224528 8 1 0.000115141 -0.000004899 -0.000280636 9 1 0.000050131 -0.000003951 -0.000008082 10 6 0.000264528 0.000175196 0.001747952 11 6 0.000264527 -0.000175210 0.001747956 12 1 0.000050132 0.000003951 -0.000008083 13 1 0.000115141 0.000004901 -0.000280637 14 1 0.000029229 0.000035726 0.000224529 15 16 -0.001499601 0.000000001 0.000183633 16 8 -0.003995210 0.000000004 0.000388254 17 8 0.000554345 0.000000011 -0.002995216 18 1 0.000054618 -0.000111359 0.000170201 19 1 0.000054618 0.000111358 0.000170201 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995210 RMS 0.000919248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627813 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27851 # 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 3.018118 0.697310 0.219346 2 6 0 1.856846 1.413707 -0.112596 3 6 0 0.693108 0.712749 -0.404427 4 6 0 0.693107 -0.712747 -0.404431 5 6 0 1.856844 -1.413709 -0.112603 6 6 0 3.018117 -0.697315 0.219342 7 1 0 -0.769910 2.275531 -0.010889 8 1 0 3.922358 1.241259 0.490531 9 1 0 1.863715 2.501790 -0.108102 10 6 0 -0.668226 1.313873 -0.545721 11 6 0 -0.668227 -1.313869 -0.545729 12 1 0 1.863712 -2.501792 -0.108115 13 1 0 3.922356 -1.241267 0.490525 14 1 0 -0.769913 -2.275530 -0.010903 15 16 0 -1.671723 0.000001 0.137387 16 8 0 -1.528310 -0.000004 1.575655 17 8 0 -2.998255 0.000003 -0.430622 18 1 0 -0.921085 -1.555584 -1.594670 19 1 0 -0.921084 1.555595 -1.594661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.407281 1.389531 0.000000 4 C 2.789810 2.441570 1.425496 0.000000 5 C 2.432108 2.827416 2.441571 1.389531 0.000000 6 C 1.394625 2.432108 2.789810 2.407281 1.404265 7 H 4.110103 2.766394 2.176599 3.350389 4.529975 8 H 1.089528 2.158666 3.392393 3.879067 3.417451 9 H 2.167029 1.088114 2.158425 3.433859 3.915507 10 C 3.815050 2.563894 1.494839 2.445482 3.742095 11 C 4.268410 3.742095 2.445482 1.494839 2.563894 12 H 3.416744 3.915507 3.433859 2.158425 1.088114 13 H 2.156216 3.417451 3.879067 3.392393 2.158666 14 H 4.820786 4.529976 3.350389 2.176599 2.766394 15 S 4.742106 3.809444 2.528635 2.528635 3.809443 16 O 4.795397 4.038323 3.059974 3.059973 4.038322 17 O 6.091424 5.066726 3.759635 3.759635 5.066726 18 H 4.887076 4.327833 3.027810 2.175468 3.151753 19 H 4.420925 3.151753 2.175468 3.027810 4.327834 6 7 8 9 10 6 C 0.000000 7 H 4.820785 0.000000 8 H 2.156216 4.830996 0.000000 9 H 3.416744 2.645114 2.487028 0.000000 10 C 4.268410 1.105066 4.706649 2.830792 0.000000 11 C 3.815050 3.630453 5.354996 4.600164 2.627743 12 H 2.167029 5.456027 4.313564 5.003582 4.600164 13 H 1.089528 5.885291 2.482526 4.313564 5.354996 14 H 4.110103 4.551062 5.885291 5.456028 3.630453 15 S 4.742106 2.452201 5.741008 4.338034 1.788828 16 O 4.795396 2.875822 5.694559 4.538705 2.639366 17 O 6.091424 3.212433 7.091130 5.477382 2.677413 18 H 4.420925 4.148333 5.969032 5.140748 3.065619 19 H 4.887076 1.746280 5.282590 3.295489 1.105731 11 12 13 14 15 11 C 0.000000 12 H 2.830792 0.000000 13 H 4.706649 2.487028 0.000000 14 H 1.105066 2.645113 4.830996 0.000000 15 S 1.788828 4.338034 5.741008 2.452201 0.000000 16 O 2.639366 4.538704 5.694559 2.875822 1.445401 17 O 2.677413 5.477382 7.091130 3.212433 1.443025 18 H 1.105731 3.295489 5.282590 1.746280 2.446083 19 H 3.065619 5.140748 5.969032 4.148333 2.446083 16 17 18 19 16 O 0.000000 17 O 2.487144 0.000000 18 H 3.583227 2.844204 0.000000 19 H 3.583227 2.844204 3.111180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571052 0.7256264 0.6484369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7651895057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.915584179903E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001057898 0.000011119 -0.001800370 2 6 0.000584378 -0.000045845 -0.000119642 3 6 0.000230025 -0.000003460 0.001273929 4 6 0.000230026 0.000003450 0.001273929 5 6 0.000584382 0.000045845 -0.000119648 6 6 0.001057900 -0.000011110 -0.001800375 7 1 0.000029231 -0.000036364 0.000220202 8 1 0.000108040 -0.000004763 -0.000270727 9 1 0.000048361 -0.000003871 -0.000009635 10 6 0.000258717 0.000169785 0.001713435 11 6 0.000258717 -0.000169798 0.001713438 12 1 0.000048361 0.000003871 -0.000009636 13 1 0.000108040 0.000004764 -0.000270728 14 1 0.000029231 0.000036362 0.000220203 15 16 -0.001428184 0.000000001 0.000198041 16 8 -0.003902358 0.000000004 0.000357722 17 8 0.000593532 0.000000010 -0.002906851 18 1 0.000051852 -0.000109111 0.000168357 19 1 0.000051852 0.000109109 0.000168356 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902358 RMS 0.000892969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003716986 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52281 # 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 3.024193 0.697309 0.209014 2 6 0 1.860146 1.413565 -0.113337 3 6 0 0.694321 0.712670 -0.397152 4 6 0 0.694321 -0.712669 -0.397156 5 6 0 1.860144 -1.413566 -0.113345 6 6 0 3.024192 -0.697314 0.209010 7 1 0 -0.767893 2.273575 0.004589 8 1 0 3.930715 1.241306 0.472354 9 1 0 1.866995 2.501658 -0.108821 10 6 0 -0.666688 1.314829 -0.535806 11 6 0 -0.666690 -1.314825 -0.535814 12 1 0 1.866991 -2.501659 -0.108835 13 1 0 3.930714 -1.241313 0.472348 14 1 0 -0.767896 -2.273574 0.004576 15 16 0 -1.674714 0.000001 0.137796 16 8 0 -1.545176 -0.000004 1.577341 17 8 0 -2.995754 0.000003 -0.443248 18 1 0 -0.917702 -1.563283 -1.583763 19 1 0 -0.917700 1.563294 -1.583753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404257 0.000000 3 C 2.407483 1.389587 0.000000 4 C 2.789943 2.441428 1.425339 0.000000 5 C 2.432019 2.827131 2.441428 1.389587 0.000000 6 C 1.394622 2.432019 2.789944 2.407483 1.404257 7 H 4.111730 2.767691 2.176210 3.349196 4.529403 8 H 1.089524 2.158695 3.392601 3.879216 3.417404 9 H 2.166980 1.088124 2.158419 3.433685 3.915232 10 C 3.815586 2.563810 1.494713 2.445877 3.742659 11 C 4.269200 3.742659 2.445877 1.494713 2.563810 12 H 3.416656 3.915232 3.433685 2.158419 1.088124 13 H 2.156242 3.417404 3.879216 3.392601 2.158695 14 H 4.821605 4.529404 3.349197 2.176210 2.767691 15 S 4.750898 3.815294 2.531086 2.531086 3.815293 16 O 4.820550 4.056204 3.069508 3.069507 4.056203 17 O 6.095198 5.068211 3.758547 3.758547 5.068211 18 H 4.884963 4.328997 3.030946 2.174902 3.146582 19 H 4.416160 3.146582 2.174902 3.030946 4.328998 6 7 8 9 10 6 C 0.000000 7 H 4.821605 0.000000 8 H 2.156242 4.833353 0.000000 9 H 3.416656 2.647171 2.487005 0.000000 10 C 4.269200 1.105198 4.707219 2.830270 0.000000 11 C 3.815586 3.630274 5.355963 4.600806 2.629654 12 H 2.166980 5.455120 4.313528 5.003317 4.600806 13 H 1.089524 5.886437 2.482618 4.313528 5.355963 14 H 4.111730 4.547148 5.886437 5.455120 3.630274 15 S 4.750898 2.451368 5.750965 4.343133 1.788471 16 O 4.820550 2.871737 5.722520 4.554598 2.639302 17 O 6.095198 3.214506 7.096135 5.478726 2.676169 18 H 4.416160 4.155332 5.966614 5.143319 3.073231 19 H 4.884963 1.746360 5.276210 3.287929 1.105864 11 12 13 14 15 11 C 0.000000 12 H 2.830270 0.000000 13 H 4.707219 2.487005 0.000000 14 H 1.105198 2.647171 4.833353 0.000000 15 S 1.788471 4.343133 5.750965 2.451368 0.000000 16 O 2.639302 4.554597 5.722520 2.871737 1.445361 17 O 2.676169 5.478726 7.096135 3.214506 1.443177 18 H 1.105864 3.287929 5.276210 1.746360 2.445545 19 H 3.073232 5.143320 5.966615 4.155332 2.445545 16 17 18 19 16 O 0.000000 17 O 2.487359 0.000000 18 H 3.581919 2.839531 0.000000 19 H 3.581919 2.839531 3.126578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604857 0.7236786 0.6465194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6585251813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.920091147924E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001001116 0.000011336 -0.001743796 2 6 0.000561269 -0.000044961 -0.000127774 3 6 0.000226560 -0.000003563 0.001225147 4 6 0.000226560 0.000003554 0.001225147 5 6 0.000561272 0.000044960 -0.000127779 6 6 0.001001118 -0.000011327 -0.001743801 7 1 0.000029128 -0.000037034 0.000215972 8 1 0.000101275 -0.000004648 -0.000261317 9 1 0.000046513 -0.000003794 -0.000010826 10 6 0.000252416 0.000165151 0.001679142 11 6 0.000252415 -0.000165163 0.001679145 12 1 0.000046514 0.000003794 -0.000010826 13 1 0.000101275 0.000004649 -0.000261318 14 1 0.000029129 0.000037033 0.000215973 15 16 -0.001359579 0.000000001 0.000207635 16 8 -0.003804787 0.000000004 0.000325322 17 8 0.000629224 0.000000009 -0.002819169 18 1 0.000049291 -0.000107035 0.000166562 19 1 0.000049291 0.000107034 0.000166562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804787 RMS 0.000866926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821679 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76712 # 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 3.030116 0.697309 0.198706 2 6 0 1.863408 1.413422 -0.114142 3 6 0 0.695550 0.712589 -0.389943 4 6 0 0.695549 -0.712588 -0.389947 5 6 0 1.863406 -1.413423 -0.114149 6 6 0 3.030115 -0.697314 0.198702 7 1 0 -0.765828 2.271532 0.020245 8 1 0 3.938829 1.241351 0.454273 9 1 0 1.870240 2.501525 -0.109636 10 6 0 -0.665143 1.315786 -0.525801 11 6 0 -0.665145 -1.315782 -0.525809 12 1 0 1.870237 -2.501526 -0.109649 13 1 0 3.938827 -1.241358 0.454267 14 1 0 -0.765831 -2.271532 0.020231 15 16 0 -1.677640 0.000001 0.138235 16 8 0 -1.562103 -0.000004 1.578934 17 8 0 -2.993027 0.000003 -0.455862 18 1 0 -0.914397 -1.571078 -1.572674 19 1 0 -0.914396 1.571089 -1.572664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404243 0.000000 3 C 2.407684 1.389649 0.000000 4 C 2.790077 2.441286 1.425177 0.000000 5 C 2.431930 2.826845 2.441286 1.389649 0.000000 6 C 1.394624 2.431930 2.790077 2.407684 1.404243 7 H 4.113298 2.768988 2.175818 3.347963 4.528778 8 H 1.089521 2.158721 3.392809 3.879362 3.417355 9 H 2.166929 1.088134 2.158416 3.433511 3.914957 10 C 3.816067 2.563702 1.494587 2.446271 3.743207 11 C 4.269943 3.743208 2.446271 1.494587 2.563702 12 H 3.416570 3.914957 3.433511 2.158416 1.088134 13 H 2.156270 3.417355 3.879362 3.392809 2.158721 14 H 4.822353 4.528779 3.347963 2.175818 2.768988 15 S 4.759503 3.821057 2.533532 2.533532 3.821056 16 O 4.845591 4.074113 3.079165 3.079165 4.074113 17 O 6.098602 5.069466 3.757356 3.757356 5.069466 18 H 4.882884 4.330214 3.034126 2.174345 3.141391 19 H 4.411396 3.141391 2.174345 3.034126 4.330214 6 7 8 9 10 6 C 0.000000 7 H 4.822353 0.000000 8 H 2.156270 4.835644 0.000000 9 H 3.416570 2.649268 2.486984 0.000000 10 C 4.269943 1.105330 4.707722 2.829724 0.000000 11 C 3.816067 3.630033 5.356871 4.601436 2.631569 12 H 2.166929 5.454155 4.313492 5.003051 4.601436 13 H 1.089521 5.887492 2.482709 4.313492 5.356871 14 H 4.113298 4.543064 5.887492 5.454155 3.630033 15 S 4.759503 2.450547 5.760691 4.348163 1.788123 16 O 4.845591 2.867654 5.750311 4.570546 2.639270 17 O 6.098602 3.216666 7.100699 5.479859 2.674924 18 H 4.411396 4.162345 5.964233 5.145948 3.080918 19 H 4.882884 1.746441 5.269819 3.280299 1.105997 11 12 13 14 15 11 C 0.000000 12 H 2.829724 0.000000 13 H 4.707722 2.486984 0.000000 14 H 1.105330 2.649268 4.835644 0.000000 15 S 1.788123 4.348162 5.760691 2.450547 0.000000 16 O 2.639270 4.570545 5.750311 2.867654 1.445324 17 O 2.674924 5.479859 7.100699 3.216666 1.443327 18 H 1.105997 3.280299 5.269819 1.746441 2.445002 19 H 3.080918 5.145948 5.964233 4.162345 2.445002 16 17 18 19 16 O 0.000000 17 O 2.487556 0.000000 18 H 3.580562 2.834831 0.000000 19 H 3.580562 2.834831 3.142167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637381 0.7217697 0.6446449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5536081811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.924466754981E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000946703 0.000011434 -0.001689052 2 6 0.000537969 -0.000044082 -0.000133902 3 6 0.000222393 -0.000003467 0.001178969 4 6 0.000222394 0.000003458 0.001178968 5 6 0.000537972 0.000044082 -0.000133907 6 6 0.000946704 -0.000011425 -0.001689055 7 1 0.000028934 -0.000037716 0.000211743 8 1 0.000094824 -0.000004550 -0.000252326 9 1 0.000044623 -0.000003719 -0.000011721 10 6 0.000245777 0.000160934 0.001644765 11 6 0.000245777 -0.000160946 0.001644768 12 1 0.000044624 0.000003719 -0.000011721 13 1 0.000094824 0.000004552 -0.000252327 14 1 0.000028935 0.000037715 0.000211744 15 16 -0.001293659 0.000000001 0.000213655 16 8 -0.003704192 0.000000004 0.000291948 17 8 0.000661576 0.000000009 -0.002732066 18 1 0.000046911 -0.000105024 0.000164758 19 1 0.000046912 0.000105022 0.000164758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704192 RMS 0.000841167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003940003 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01142 # 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 3.035889 0.697312 0.188418 2 6 0 1.866626 1.413279 -0.115003 3 6 0 0.696789 0.712507 -0.382792 4 6 0 0.696788 -0.712505 -0.382796 5 6 0 1.866624 -1.413281 -0.115010 6 6 0 3.035888 -0.697317 0.188414 7 1 0 -0.763721 2.269402 0.036082 8 1 0 3.946706 1.241396 0.436275 9 1 0 1.873446 2.501392 -0.110532 10 6 0 -0.663593 1.316747 -0.515705 11 6 0 -0.663594 -1.316743 -0.515713 12 1 0 1.873442 -2.501394 -0.110545 13 1 0 3.946704 -1.241403 0.436269 14 1 0 -0.763724 -2.269401 0.036068 15 16 0 -1.680504 0.000001 0.138697 16 8 0 -1.579075 -0.000004 1.580424 17 8 0 -2.990078 0.000003 -0.468461 18 1 0 -0.911165 -1.578973 -1.561402 19 1 0 -0.911164 1.578984 -1.561393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404225 0.000000 3 C 2.407883 1.389717 0.000000 4 C 2.790209 2.441146 1.425012 0.000000 5 C 2.431841 2.826560 2.441146 1.389717 0.000000 6 C 1.394628 2.431841 2.790209 2.407883 1.404225 7 H 4.114816 2.770289 2.175424 3.346688 4.528101 8 H 1.089517 2.158745 3.393015 3.879507 3.417303 9 H 2.166876 1.088144 2.158416 3.433335 3.914681 10 C 3.816498 2.563570 1.494460 2.446664 3.743742 11 C 4.270643 3.743742 2.446664 1.494460 2.563570 12 H 3.416486 3.914681 3.433335 2.158416 1.088144 13 H 2.156300 3.417303 3.879507 3.393015 2.158745 14 H 4.823034 4.528101 3.346688 2.175424 2.770289 15 S 4.767922 3.826729 2.535969 2.535969 3.826729 16 O 4.870505 4.092028 3.088923 3.088923 4.092028 17 O 6.101639 5.070488 3.756060 3.756060 5.070488 18 H 4.880838 4.331486 3.037354 2.173797 3.136179 19 H 4.406632 3.136179 2.173797 3.037354 4.331486 6 7 8 9 10 6 C 0.000000 7 H 4.823034 0.000000 8 H 2.156300 4.837879 0.000000 9 H 3.416486 2.651408 2.486965 0.000000 10 C 4.270643 1.105462 4.708163 2.829154 0.000000 11 C 3.816498 3.629730 5.357725 4.602054 2.633489 12 H 2.166876 5.453130 4.313457 5.002786 4.602054 13 H 1.089517 5.888464 2.482799 4.313457 5.357725 14 H 4.114816 4.538803 5.888464 5.453130 3.629730 15 S 4.767922 2.449736 5.770191 4.353118 1.787784 16 O 4.870505 2.863564 5.777923 4.586525 2.639260 17 O 6.101639 3.218912 7.104827 5.480777 2.673682 18 H 4.406632 4.169375 5.961888 5.148637 3.088684 19 H 4.880839 1.746523 5.263415 3.272596 1.106130 11 12 13 14 15 11 C 0.000000 12 H 2.829154 0.000000 13 H 4.708163 2.486965 0.000000 14 H 1.105462 2.651408 4.837879 0.000000 15 S 1.787784 4.353118 5.770191 2.449736 0.000000 16 O 2.639260 4.586524 5.777923 2.863564 1.445290 17 O 2.673682 5.480777 7.104827 3.218912 1.443476 18 H 1.106130 3.272596 5.263415 1.746523 2.444459 19 H 3.088684 5.148638 5.961888 4.169375 2.444459 16 17 18 19 16 O 0.000000 17 O 2.487742 0.000000 18 H 3.579151 2.830117 0.000000 19 H 3.579151 2.830117 3.157957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668701 0.7199006 0.6428132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4505422298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.928712976179E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000894489 0.000011557 -0.001635902 2 6 0.000514844 -0.000043211 -0.000138370 3 6 0.000217663 -0.000003335 0.001134981 4 6 0.000217664 0.000003327 0.001134980 5 6 0.000514846 0.000043211 -0.000138374 6 6 0.000894490 -0.000011549 -0.001635905 7 1 0.000028662 -0.000038393 0.000207463 8 1 0.000088669 -0.000004467 -0.000243695 9 1 0.000042719 -0.000003646 -0.000012380 10 6 0.000238919 0.000156911 0.001610144 11 6 0.000238919 -0.000156922 0.001610147 12 1 0.000042720 0.000003646 -0.000012380 13 1 0.000088669 0.000004468 -0.000243696 14 1 0.000028662 0.000038392 0.000207464 15 16 -0.001230303 0.000000001 0.000216983 16 8 -0.003601766 0.000000004 0.000258247 17 8 0.000690759 0.000000008 -0.002645534 18 1 0.000044688 -0.000103013 0.000162913 19 1 0.000044688 0.000103011 0.000162914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601766 RMS 0.000815726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004071813 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25573 # 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 3.041514 0.697316 0.178146 2 6 0 1.869799 1.413137 -0.115913 3 6 0 0.698036 0.712423 -0.375694 4 6 0 0.698035 -0.712421 -0.375698 5 6 0 1.869797 -1.413138 -0.115921 6 6 0 3.041513 -0.697321 0.178142 7 1 0 -0.761575 2.267181 0.052098 8 1 0 3.954351 1.241440 0.418351 9 1 0 1.876607 2.501260 -0.111498 10 6 0 -0.662038 1.317711 -0.505519 11 6 0 -0.662040 -1.317707 -0.505526 12 1 0 1.876604 -2.501261 -0.111512 13 1 0 3.954349 -1.241447 0.418344 14 1 0 -0.761578 -2.267180 0.052085 15 16 0 -1.683307 0.000001 0.139179 16 8 0 -1.596079 -0.000004 1.581805 17 8 0 -2.986907 0.000003 -0.481040 18 1 0 -0.908001 -1.586971 -1.549948 19 1 0 -0.908000 1.586981 -1.549939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404203 0.000000 3 C 2.408081 1.389789 0.000000 4 C 2.790340 2.441007 1.424844 0.000000 5 C 2.431751 2.826275 2.441007 1.389789 0.000000 6 C 1.394637 2.431751 2.790340 2.408081 1.404203 7 H 4.116291 2.771596 2.175027 3.345370 4.527372 8 H 1.089514 2.158767 3.393221 3.879649 3.417250 9 H 2.166822 1.088154 2.158418 3.433159 3.914406 10 C 3.816882 2.563415 1.494333 2.447057 3.744264 11 C 4.271304 3.744264 2.447057 1.494333 2.563415 12 H 3.416404 3.914406 3.433159 2.158418 1.088154 13 H 2.156331 3.417250 3.879649 3.393221 2.158767 14 H 4.823654 4.527372 3.345370 2.175027 2.771596 15 S 4.776159 3.832308 2.538392 2.538392 3.832308 16 O 4.895282 4.109930 3.098761 3.098761 4.109929 17 O 6.104313 5.071277 3.754656 3.754656 5.071277 18 H 4.878827 4.332814 3.040632 2.173259 3.130945 19 H 4.401868 3.130945 2.173259 3.040632 4.332814 6 7 8 9 10 6 C 0.000000 7 H 4.823654 0.000000 8 H 2.156331 4.840066 0.000000 9 H 3.416404 2.653594 2.486947 0.000000 10 C 4.271304 1.105594 4.708545 2.828561 0.000000 11 C 3.816882 3.629362 5.358530 4.602661 2.635417 12 H 2.166822 5.452045 4.313421 5.002521 4.602661 13 H 1.089514 5.889359 2.482887 4.313421 5.358530 14 H 4.116291 4.534361 5.889359 5.452045 3.629362 15 S 4.776159 2.448934 5.779471 4.357995 1.787452 16 O 4.895282 2.859462 5.805350 4.602515 2.639265 17 O 6.104313 3.221247 7.108525 5.481479 2.672446 18 H 4.401868 4.176420 5.959579 5.151389 3.096531 19 H 4.878827 1.746607 5.256997 3.264820 1.106263 11 12 13 14 15 11 C 0.000000 12 H 2.828561 0.000000 13 H 4.708545 2.486947 0.000000 14 H 1.105594 2.653594 4.840066 0.000000 15 S 1.787452 4.357995 5.779471 2.448934 0.000000 16 O 2.639265 4.602514 5.805349 2.859462 1.445260 17 O 2.672446 5.481479 7.108525 3.221247 1.443623 18 H 1.106263 3.264820 5.256997 1.746607 2.443917 19 H 3.096531 5.151390 5.959579 4.176420 2.443917 16 17 18 19 16 O 0.000000 17 O 2.487917 0.000000 18 H 3.577680 2.825403 0.000000 19 H 3.577680 2.825403 3.173953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698881 0.7180716 0.6410237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3493989753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.932831761403E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000844404 0.000011681 -0.001584143 2 6 0.000491997 -0.000042347 -0.000141500 3 6 0.000212546 -0.000003146 0.001092869 4 6 0.000212546 0.000003138 0.001092869 5 6 0.000491999 0.000042347 -0.000141503 6 6 0.000844405 -0.000011673 -0.001584145 7 1 0.000028322 -0.000039055 0.000203104 8 1 0.000082793 -0.000004394 -0.000235374 9 1 0.000040820 -0.000003575 -0.000012850 10 6 0.000231924 0.000152954 0.001575219 11 6 0.000231923 -0.000152964 0.001575222 12 1 0.000040820 0.000003575 -0.000012850 13 1 0.000082793 0.000004396 -0.000235374 14 1 0.000028322 0.000039054 0.000203105 15 16 -0.001169394 0.000000001 0.000218275 16 8 -0.003498353 0.000000004 0.000224688 17 8 0.000716930 0.000000008 -0.002559633 18 1 0.000042602 -0.000100963 0.000161010 19 1 0.000042602 0.000100961 0.000161010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498353 RMS 0.000790628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216151 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50003 # 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 3.046993 0.697322 0.167888 2 6 0 1.872923 1.412995 -0.116869 3 6 0 0.699289 0.712338 -0.368644 4 6 0 0.699288 -0.712336 -0.368648 5 6 0 1.872921 -1.412996 -0.116877 6 6 0 3.046992 -0.697326 0.167884 7 1 0 -0.759393 2.264866 0.068293 8 1 0 3.961770 1.241483 0.400490 9 1 0 1.879720 2.501128 -0.112526 10 6 0 -0.660481 1.318678 -0.495244 11 6 0 -0.660482 -1.318674 -0.495251 12 1 0 1.879717 -2.501129 -0.112539 13 1 0 3.961768 -1.241490 0.400484 14 1 0 -0.759396 -2.264865 0.068280 15 16 0 -1.686048 0.000001 0.139677 16 8 0 -1.613108 -0.000004 1.583069 17 8 0 -2.983518 0.000003 -0.493596 18 1 0 -0.904901 -1.595071 -1.538312 19 1 0 -0.904900 1.595082 -1.538302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404177 0.000000 3 C 2.408278 1.389866 0.000000 4 C 2.790470 2.440869 1.424674 0.000000 5 C 2.431661 2.825991 2.440869 1.389866 0.000000 6 C 1.394648 2.431661 2.790470 2.408278 1.404177 7 H 4.117728 2.772915 2.174629 3.344010 4.526592 8 H 1.089510 2.158786 3.393426 3.879790 3.417194 9 H 2.166766 1.088163 2.158422 3.432983 3.914132 10 C 3.817222 2.563239 1.494205 2.447451 3.744773 11 C 4.271927 3.744773 2.447451 1.494205 2.563239 12 H 3.416323 3.914132 3.432983 2.158422 1.088163 13 H 2.156364 3.417194 3.879790 3.393426 2.158786 14 H 4.824217 4.526592 3.344010 2.174629 2.772915 15 S 4.784216 3.837791 2.540796 2.540796 3.837791 16 O 4.919913 4.127804 3.108665 3.108664 4.127803 17 O 6.106625 5.071832 3.753145 3.753145 5.071832 18 H 4.876848 4.334197 3.043959 2.172731 3.125688 19 H 4.397103 3.125688 2.172731 3.043959 4.334198 6 7 8 9 10 6 C 0.000000 7 H 4.824217 0.000000 8 H 2.156364 4.842215 0.000000 9 H 3.416323 2.655830 2.486930 0.000000 10 C 4.271927 1.105726 4.708874 2.827946 0.000000 11 C 3.817222 3.628929 5.359288 4.603259 2.637352 12 H 2.166766 5.450900 4.313385 5.002257 4.603259 13 H 1.089510 5.890182 2.482973 4.313385 5.359288 14 H 4.117728 4.529731 5.890182 5.450900 3.628929 15 S 4.784216 2.448142 5.788535 4.362790 1.787126 16 O 4.919912 2.855347 5.832585 4.618500 2.639281 17 O 6.106625 3.223670 7.111799 5.481963 2.671218 18 H 4.397103 4.183475 5.957305 5.154205 3.104459 19 H 4.876849 1.746692 5.250564 3.256972 1.106396 11 12 13 14 15 11 C 0.000000 12 H 2.827946 0.000000 13 H 4.708874 2.486930 0.000000 14 H 1.105726 2.655830 4.842215 0.000000 15 S 1.787126 4.362790 5.788535 2.448142 0.000000 16 O 2.639281 4.618500 5.832584 2.855347 1.445234 17 O 2.671218 5.481963 7.111798 3.223670 1.443767 18 H 1.106396 3.256972 5.250564 1.746692 2.443376 19 H 3.104459 5.154205 5.957305 4.183475 2.443376 16 17 18 19 16 O 0.000000 17 O 2.488083 0.000000 18 H 3.576145 2.820698 0.000000 19 H 3.576145 2.820698 3.190153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727974 0.7162830 0.6392761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2502272358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.936825048222E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796340 0.000011807 -0.001533624 2 6 0.000469560 -0.000041492 -0.000143533 3 6 0.000207136 -0.000002940 0.001052381 4 6 0.000207136 0.000002933 0.001052381 5 6 0.000469562 0.000041491 -0.000143536 6 6 0.000796342 -0.000011800 -0.001533627 7 1 0.000027925 -0.000039695 0.000198656 8 1 0.000077181 -0.000004331 -0.000227321 9 1 0.000038939 -0.000003504 -0.000013168 10 6 0.000224850 0.000148994 0.001539981 11 6 0.000224850 -0.000149005 0.001539983 12 1 0.000038939 0.000003504 -0.000013168 13 1 0.000077182 0.000004332 -0.000227322 14 1 0.000027926 0.000039694 0.000198656 15 16 -0.001110819 0.000000001 0.000218020 16 8 -0.003394567 0.000000004 0.000191612 17 8 0.000740246 0.000000007 -0.002474451 18 1 0.000040636 -0.000098854 0.000159039 19 1 0.000040636 0.000098852 0.000159040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394567 RMS 0.000765891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372558 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74434 # 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 3.052327 0.697329 0.157641 2 6 0 1.875996 1.412853 -0.117865 3 6 0 0.700546 0.712252 -0.361639 4 6 0 0.700545 -0.712250 -0.361643 5 6 0 1.875995 -1.412855 -0.117873 6 6 0 3.052326 -0.697333 0.157637 7 1 0 -0.757178 2.262455 0.084664 8 1 0 3.968967 1.241525 0.382689 9 1 0 1.882782 2.500996 -0.113606 10 6 0 -0.658921 1.319648 -0.484881 11 6 0 -0.658923 -1.319644 -0.484889 12 1 0 1.882778 -2.500998 -0.113620 13 1 0 3.968965 -1.241532 0.382682 14 1 0 -0.757181 -2.262454 0.084650 15 16 0 -1.688728 0.000001 0.140188 16 8 0 -1.630153 -0.000004 1.584211 17 8 0 -2.979911 0.000003 -0.506124 18 1 0 -0.901863 -1.603272 -1.526493 19 1 0 -0.901861 1.603282 -1.526484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404148 0.000000 3 C 2.408474 1.389947 0.000000 4 C 2.790599 2.440733 1.424502 0.000000 5 C 2.431571 2.825708 2.440733 1.389947 0.000000 6 C 1.394662 2.431571 2.790599 2.408474 1.404148 7 H 4.119135 2.774248 2.174230 3.342606 4.525762 8 H 1.089507 2.158803 3.393630 3.879929 3.417137 9 H 2.166709 1.088173 2.158427 3.432806 3.913859 10 C 3.817522 2.563044 1.494079 2.447846 3.745272 11 C 4.272517 3.745272 2.447846 1.494079 2.563044 12 H 3.416243 3.913859 3.432806 2.158427 1.088173 13 H 2.156398 3.417137 3.879929 3.393630 2.158803 14 H 4.824727 4.525762 3.342606 2.174230 2.774247 15 S 4.792094 3.843176 2.543180 2.543179 3.843176 16 O 4.944390 4.145638 3.118621 3.118621 4.145637 17 O 6.108579 5.072152 3.751524 3.751524 5.072152 18 H 4.874903 4.335636 3.047335 2.172212 3.120410 19 H 4.392337 3.120410 2.172212 3.047335 4.335637 6 7 8 9 10 6 C 0.000000 7 H 4.824727 0.000000 8 H 2.156398 4.844333 0.000000 9 H 3.416243 2.658120 2.486915 0.000000 10 C 4.272517 1.105857 4.709154 2.827310 0.000000 11 C 3.817522 3.628426 5.360004 4.603847 2.639292 12 H 2.166709 5.449694 4.313350 5.001994 4.603847 13 H 1.089507 5.890940 2.483058 4.313350 5.360004 14 H 4.119135 4.524909 5.890940 5.449695 3.628426 15 S 4.792094 2.447359 5.797387 4.367502 1.786808 16 O 4.944389 2.851218 5.859624 4.634468 2.639302 17 O 6.108579 3.226183 7.114651 5.482227 2.670001 18 H 4.392337 4.190537 5.955067 5.157083 3.112465 19 H 4.874904 1.746779 5.244117 3.249053 1.106528 11 12 13 14 15 11 C 0.000000 12 H 2.827310 0.000000 13 H 4.709154 2.486915 0.000000 14 H 1.105857 2.658120 4.844333 0.000000 15 S 1.786808 4.367502 5.797387 2.447359 0.000000 16 O 2.639302 4.634468 5.859624 2.851218 1.445211 17 O 2.670001 5.482227 7.114651 3.226183 1.443909 18 H 1.106528 3.249053 5.244117 1.746779 2.442840 19 H 3.112465 5.157084 5.955067 4.190537 2.442840 16 17 18 19 16 O 0.000000 17 O 2.488242 0.000000 18 H 3.574543 2.816013 0.000000 19 H 3.574543 2.816013 3.206554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756022 0.7145348 0.6375699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1530608477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.940694769394E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750289 0.000011817 -0.001484203 2 6 0.000447456 -0.000040643 -0.000144708 3 6 0.000201582 -0.000002592 0.001013340 4 6 0.000201582 0.000002585 0.001013339 5 6 0.000447457 0.000040643 -0.000144712 6 6 0.000750289 -0.000011809 -0.001484205 7 1 0.000027483 -0.000040309 0.000194118 8 1 0.000071820 -0.000004275 -0.000219507 9 1 0.000037087 -0.000003435 -0.000013365 10 6 0.000217737 0.000144978 0.001504452 11 6 0.000217737 -0.000144989 0.001504453 12 1 0.000037087 0.000003435 -0.000013365 13 1 0.000071820 0.000004276 -0.000219507 14 1 0.000027483 0.000040308 0.000194118 15 16 -0.001054477 0.000000001 0.000216568 16 8 -0.003290843 0.000000004 0.000159254 17 8 0.000760862 0.000000007 -0.002390077 18 1 0.000038775 -0.000096682 0.000157003 19 1 0.000038775 0.000096681 0.000157003 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290843 RMS 0.000741529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541281 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98864 # 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 3.057517 0.697337 0.147405 2 6 0 1.879017 1.412712 -0.118898 3 6 0 0.701806 0.712165 -0.354674 4 6 0 0.701805 -0.712164 -0.354678 5 6 0 1.879016 -1.412714 -0.118906 6 6 0 3.057516 -0.697342 0.147401 7 1 0 -0.754933 2.259945 0.101205 8 1 0 3.975946 1.241567 0.364940 9 1 0 1.885790 2.500866 -0.114734 10 6 0 -0.657361 1.320620 -0.474434 11 6 0 -0.657362 -1.320617 -0.474441 12 1 0 1.885787 -2.500867 -0.114748 13 1 0 3.975944 -1.241574 0.364933 14 1 0 -0.754936 -2.259945 0.101192 15 16 0 -1.691348 0.000001 0.140711 16 8 0 -1.647208 -0.000004 1.585228 17 8 0 -2.976088 0.000003 -0.518621 18 1 0 -0.898882 -1.611571 -1.514493 19 1 0 -0.898880 1.611581 -1.514484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404115 0.000000 3 C 2.408667 1.390031 0.000000 4 C 2.790727 2.440599 1.424329 0.000000 5 C 2.431481 2.825426 2.440599 1.390031 0.000000 6 C 1.394679 2.431481 2.790727 2.408667 1.404115 7 H 4.120516 2.775598 2.173830 3.341159 4.524882 8 H 1.089504 2.158819 3.393833 3.880066 3.417079 9 H 2.166651 1.088182 2.158435 3.432631 3.913588 10 C 3.817785 2.562831 1.493952 2.448241 3.745761 11 C 4.273074 3.745761 2.448241 1.493952 2.562831 12 H 3.416165 3.913588 3.432631 2.158435 1.088182 13 H 2.156433 3.417079 3.880066 3.393833 2.158819 14 H 4.825189 4.524882 3.341159 2.173830 2.775598 15 S 4.799796 3.848462 2.545539 2.545539 3.848462 16 O 4.968707 4.163421 3.128621 3.128621 4.163421 17 O 6.110176 5.072235 3.749794 3.749794 5.072235 18 H 4.872992 4.337130 3.050759 2.171705 3.115112 19 H 4.387572 3.115112 2.171705 3.050759 4.337130 6 7 8 9 10 6 C 0.000000 7 H 4.825189 0.000000 8 H 2.156433 4.846428 0.000000 9 H 3.416165 2.660468 2.486900 0.000000 10 C 4.273074 1.105989 4.709387 2.826655 0.000000 11 C 3.817785 3.627852 5.360680 4.604426 2.641237 12 H 2.166651 5.448428 4.313314 5.001733 4.604426 13 H 1.089504 5.891637 2.483141 4.313314 5.360680 14 H 4.120516 4.519890 5.891637 5.448428 3.627852 15 S 4.799796 2.446586 5.806030 4.372127 1.786496 16 O 4.968707 2.847077 5.886464 4.650408 2.639328 17 O 6.110176 3.228784 7.117087 5.482271 2.668797 18 H 4.387572 4.197599 5.952865 5.160025 3.120545 19 H 4.872992 1.746868 5.237658 3.241066 1.106659 11 12 13 14 15 11 C 0.000000 12 H 2.826655 0.000000 13 H 4.709387 2.486900 0.000000 14 H 1.105989 2.660468 4.846428 0.000000 15 S 1.786496 4.372127 5.806030 2.446586 0.000000 16 O 2.639328 4.650407 5.886463 2.847077 1.445191 17 O 2.668797 5.482271 7.117087 3.228784 1.444048 18 H 1.106659 3.241067 5.237658 1.746868 2.442307 19 H 3.120545 5.160025 5.952865 4.197599 2.442307 16 17 18 19 16 O 0.000000 17 O 2.488394 0.000000 18 H 3.572872 2.811355 0.000000 19 H 3.572872 2.811355 3.223151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783066 0.7128270 0.6359047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0579237272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.944442857383E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706091 0.000011848 -0.001435810 2 6 0.000425884 -0.000039802 -0.000145149 3 6 0.000195867 -0.000002246 0.000975572 4 6 0.000195867 0.000002240 0.000975573 5 6 0.000425885 0.000039802 -0.000145151 6 6 0.000706092 -0.000011840 -0.001435813 7 1 0.000027001 -0.000040893 0.000189492 8 1 0.000066696 -0.000004223 -0.000211903 9 1 0.000035270 -0.000003368 -0.000013464 10 6 0.000210617 0.000140902 0.001468676 11 6 0.000210617 -0.000140911 0.001468678 12 1 0.000035270 0.000003368 -0.000013465 13 1 0.000066696 0.000004224 -0.000211904 14 1 0.000027002 0.000040892 0.000189492 15 16 -0.001000278 0.000000000 0.000214185 16 8 -0.003187511 0.000000004 0.000127797 17 8 0.000778918 0.000000006 -0.002306606 18 1 0.000037008 -0.000094440 0.000154901 19 1 0.000037008 0.000094439 0.000154901 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187511 RMS 0.000717552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004722852 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23294 # 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 3.062565 0.697347 0.137178 2 6 0 1.881985 1.412573 -0.119965 3 6 0 0.703066 0.712078 -0.347748 4 6 0 0.703065 -0.712077 -0.347752 5 6 0 1.881983 -1.412574 -0.119973 6 6 0 3.062564 -0.697351 0.137174 7 1 0 -0.752660 2.257334 0.117914 8 1 0 3.982709 1.241608 0.347241 9 1 0 1.888743 2.500736 -0.115905 10 6 0 -0.655800 1.321594 -0.463901 11 6 0 -0.655801 -1.321590 -0.463909 12 1 0 1.888740 -2.500737 -0.115918 13 1 0 3.982708 -1.241615 0.347234 14 1 0 -0.752663 -2.257334 0.117901 15 16 0 -1.693909 0.000001 0.141243 16 8 0 -1.664267 -0.000004 1.586115 17 8 0 -2.972050 0.000003 -0.531084 18 1 0 -0.895957 -1.619965 -1.502312 19 1 0 -0.895955 1.619975 -1.502303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404080 0.000000 3 C 2.408860 1.390118 0.000000 4 C 2.790855 2.440466 1.424155 0.000000 5 C 2.431392 2.825147 2.440466 1.390118 0.000000 6 C 1.394698 2.431392 2.790855 2.408860 1.404080 7 H 4.121877 2.776970 2.173430 3.339668 4.523954 8 H 1.089501 2.158832 3.394035 3.880202 3.417019 9 H 2.166592 1.088192 2.158443 3.432455 3.913318 10 C 3.818012 2.562600 1.493827 2.448637 3.746239 11 C 4.273600 3.746239 2.448637 1.493827 2.562600 12 H 3.416089 3.913318 3.432455 2.158443 1.088192 13 H 2.156469 3.417019 3.880202 3.394035 2.158832 14 H 4.825606 4.523954 3.339668 2.173430 2.776970 15 S 4.807322 3.853648 2.547873 2.547873 3.853648 16 O 4.992860 4.181146 3.138655 3.138654 4.181146 17 O 6.111419 5.072083 3.747952 3.747952 5.072083 18 H 4.871114 4.338677 3.054229 2.171207 3.109794 19 H 4.382809 3.109794 2.171207 3.054229 4.338678 6 7 8 9 10 6 C 0.000000 7 H 4.825605 0.000000 8 H 2.156469 4.848506 0.000000 9 H 3.416089 2.662879 2.486886 0.000000 10 C 4.273600 1.106120 4.709577 2.825982 0.000000 11 C 3.818012 3.627203 5.361318 4.604996 2.643184 12 H 2.166592 5.447101 4.313278 5.001473 4.604996 13 H 1.089501 5.892278 2.483222 4.313278 5.361318 14 H 4.121877 4.514668 5.892278 5.447102 3.627203 15 S 4.807322 2.445823 5.814466 4.376665 1.786191 16 O 4.992860 2.842924 5.913100 4.666310 2.639355 17 O 6.111419 3.231476 7.119109 5.482093 2.667607 18 H 4.382809 4.204654 5.950699 5.163027 3.128696 19 H 4.871114 1.746958 5.231189 3.233014 1.106789 11 12 13 14 15 11 C 0.000000 12 H 2.825982 0.000000 13 H 4.709577 2.486886 0.000000 14 H 1.106120 2.662879 4.848506 0.000000 15 S 1.786191 4.376665 5.814466 2.445823 0.000000 16 O 2.639355 4.666309 5.913099 2.842924 1.445176 17 O 2.667608 5.482093 7.119109 3.231476 1.444185 18 H 1.106789 3.233015 5.231189 1.746958 2.441780 19 H 3.128696 5.163027 5.950700 4.204654 2.441780 16 17 18 19 16 O 0.000000 17 O 2.488539 0.000000 18 H 3.571128 2.806732 0.000000 19 H 3.571128 2.806732 3.239939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809136 0.7111594 0.6342802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9648339292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.948071247107E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000663716 0.000011825 -0.001388360 2 6 0.000404797 -0.000038968 -0.000145004 3 6 0.000190071 -0.000001844 0.000938968 4 6 0.000190072 0.000001837 0.000938967 5 6 0.000404798 0.000038968 -0.000145006 6 6 0.000663717 -0.000011818 -0.001388361 7 1 0.000026488 -0.000041445 0.000184785 8 1 0.000061802 -0.000004176 -0.000204495 9 1 0.000033495 -0.000003300 -0.000013486 10 6 0.000203513 0.000136762 0.001432689 11 6 0.000203513 -0.000136771 0.001432691 12 1 0.000033495 0.000003300 -0.000013487 13 1 0.000061802 0.000004178 -0.000204495 14 1 0.000026488 0.000041444 0.000184786 15 16 -0.000948122 0.000000000 0.000211110 16 8 -0.003084815 0.000000004 0.000097382 17 8 0.000794508 0.000000006 -0.002224151 18 1 0.000035330 -0.000092135 0.000152733 19 1 0.000035330 0.000092134 0.000152734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084815 RMS 0.000693966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916365 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47725 # 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 3.067471 0.697357 0.126959 2 6 0 1.884897 1.412434 -0.121065 3 6 0 0.704326 0.711991 -0.340859 4 6 0 0.704326 -0.711990 -0.340864 5 6 0 1.884895 -1.412435 -0.121073 6 6 0 3.067470 -0.697361 0.126956 7 1 0 -0.750360 2.254620 0.134787 8 1 0 3.989261 1.241648 0.329588 9 1 0 1.891639 2.500607 -0.117113 10 6 0 -0.654239 1.322568 -0.453287 11 6 0 -0.654241 -1.322564 -0.453294 12 1 0 1.891636 -2.500608 -0.117127 13 1 0 3.989259 -1.241654 0.329581 14 1 0 -0.750363 -2.254620 0.134773 15 16 0 -1.696410 0.000001 0.141784 16 8 0 -1.681325 -0.000004 1.586869 17 8 0 -2.967798 0.000003 -0.543509 18 1 0 -0.893086 -1.628451 -1.489950 19 1 0 -0.893084 1.628461 -1.489941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404042 0.000000 3 C 2.409050 1.390207 0.000000 4 C 2.790981 2.440335 1.423981 0.000000 5 C 2.431302 2.824869 2.440335 1.390207 0.000000 6 C 1.394718 2.431302 2.790981 2.409050 1.404042 7 H 4.123222 2.778365 2.173029 3.338132 4.522978 8 H 1.089498 2.158843 3.394235 3.880335 3.416959 9 H 2.166532 1.088201 2.158453 3.432281 3.913050 10 C 3.818207 2.562354 1.493702 2.449033 3.746707 11 C 4.274098 3.746707 2.449033 1.493702 2.562354 12 H 3.416013 3.913050 3.432281 2.158453 1.088201 13 H 2.156505 3.416959 3.880335 3.394235 2.158843 14 H 4.825980 4.522978 3.338132 2.173029 2.778365 15 S 4.814674 3.858732 2.550178 2.550178 3.858732 16 O 5.016843 4.198804 3.148715 3.148715 4.198804 17 O 6.112308 5.071693 3.745997 3.745997 5.071693 18 H 4.869270 4.340278 3.057744 2.170720 3.104459 19 H 4.378049 3.104459 2.170720 3.057745 4.340278 6 7 8 9 10 6 C 0.000000 7 H 4.825980 0.000000 8 H 2.156505 4.850574 0.000000 9 H 3.416013 2.665356 2.486873 0.000000 10 C 4.274098 1.106251 4.709727 2.825294 0.000000 11 C 3.818207 3.626476 5.361921 4.605557 2.645132 12 H 2.166532 5.445714 4.313243 5.001215 4.605557 13 H 1.089498 5.892866 2.483302 4.313243 5.361921 14 H 4.123223 4.509240 5.892866 5.445714 3.626476 15 S 4.814674 2.445070 5.822697 4.381113 1.785893 16 O 5.016843 2.838762 5.939529 4.682166 2.639382 17 O 6.112308 3.234256 7.120720 5.481693 2.666434 18 H 4.378049 4.211695 5.948570 5.166090 3.136914 19 H 4.869270 1.747050 5.224710 3.224899 1.106919 11 12 13 14 15 11 C 0.000000 12 H 2.825294 0.000000 13 H 4.709727 2.486873 0.000000 14 H 1.106251 2.665356 4.850574 0.000000 15 S 1.785893 4.381113 5.822697 2.445070 0.000000 16 O 2.639382 4.682166 5.939528 2.838762 1.445163 17 O 2.666434 5.481693 7.120720 3.234256 1.444318 18 H 1.106919 3.224900 5.224710 1.747050 2.441258 19 H 3.136914 5.166090 5.948570 4.211696 2.441258 16 17 18 19 16 O 0.000000 17 O 2.488679 0.000000 18 H 3.569311 2.802151 0.000000 19 H 3.569311 2.802150 3.256911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834262 0.7095320 0.6326959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8738032859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.951581876822E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000623060 0.000011827 -0.001341815 2 6 0.000384299 -0.000038142 -0.000144357 3 6 0.000184189 -0.000001450 0.000903418 4 6 0.000184189 0.000001444 0.000903419 5 6 0.000384300 0.000038142 -0.000144358 6 6 0.000623061 -0.000011820 -0.001341818 7 1 0.000025949 -0.000041963 0.000180005 8 1 0.000057126 -0.000004133 -0.000197259 9 1 0.000031763 -0.000003234 -0.000013442 10 6 0.000196441 0.000132550 0.001396551 11 6 0.000196440 -0.000132559 0.001396552 12 1 0.000031764 0.000003234 -0.000013442 13 1 0.000057126 0.000004134 -0.000197260 14 1 0.000025949 0.000041962 0.000180005 15 16 -0.000897952 0.000000000 0.000207460 16 8 -0.002982947 0.000000004 0.000068089 17 8 0.000807783 0.000000005 -0.002142767 18 1 0.000033729 -0.000089767 0.000150509 19 1 0.000033729 0.000089766 0.000150510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982947 RMS 0.000670780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124424 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72155 # 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 3.072237 0.697368 0.116749 2 6 0 1.887752 1.412296 -0.122195 3 6 0 0.705586 0.711904 -0.334006 4 6 0 0.705585 -0.711902 -0.334010 5 6 0 1.887750 -1.412298 -0.122202 6 6 0 3.072236 -0.697373 0.116746 7 1 0 -0.748035 2.251800 0.151819 8 1 0 3.995602 1.241687 0.311979 9 1 0 1.894477 2.500479 -0.118356 10 6 0 -0.652680 1.323541 -0.442590 11 6 0 -0.652681 -1.323538 -0.442598 12 1 0 1.894473 -2.500480 -0.118370 13 1 0 3.995600 -1.241693 0.311973 14 1 0 -0.748038 -2.251800 0.151806 15 16 0 -1.698851 0.000001 0.142333 16 8 0 -1.698379 -0.000004 1.587487 17 8 0 -2.963334 0.000003 -0.555892 18 1 0 -0.890267 -1.637025 -1.477408 19 1 0 -0.890265 1.637035 -1.477398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404001 0.000000 3 C 2.409238 1.390299 0.000000 4 C 2.791105 2.440206 1.423806 0.000000 5 C 2.431213 2.824594 2.440206 1.390299 0.000000 6 C 1.394741 2.431213 2.791105 2.409238 1.404001 7 H 4.124556 2.779788 2.172630 3.336551 4.521953 8 H 1.089495 2.158853 3.394433 3.880467 3.416897 9 H 2.166472 1.088210 2.158464 3.432108 3.912784 10 C 3.818371 2.562093 1.493578 2.449429 3.747165 11 C 4.274569 3.747165 2.449429 1.493578 2.562093 12 H 3.415939 3.912784 3.432108 2.158464 1.088210 13 H 2.156542 3.416897 3.880467 3.394433 2.158853 14 H 4.826315 4.521954 3.336551 2.172630 2.779788 15 S 4.821852 3.863713 2.552454 2.552454 3.863713 16 O 5.040652 4.216389 3.158797 3.158797 4.216389 17 O 6.112845 5.071065 3.743929 3.743929 5.071065 18 H 4.867460 4.341930 3.061304 2.170243 3.099107 19 H 4.373294 3.099107 2.170243 3.061304 4.341930 6 7 8 9 10 6 C 0.000000 7 H 4.826315 0.000000 8 H 2.156542 4.852636 0.000000 9 H 3.415939 2.667903 2.486860 0.000000 10 C 4.274569 1.106381 4.709840 2.824591 0.000000 11 C 3.818371 3.625667 5.362490 4.606110 2.647079 12 H 2.166472 5.444265 4.313207 5.000959 4.606110 13 H 1.089495 5.893405 2.483380 4.313207 5.362490 14 H 4.124556 4.503600 5.893405 5.444265 3.625667 15 S 4.821852 2.444328 5.830726 4.385471 1.785601 16 O 5.040652 2.834593 5.965747 4.697970 2.639408 17 O 6.112845 3.237127 7.121921 5.481071 2.665279 18 H 4.373294 4.218717 5.946478 5.169213 3.145195 19 H 4.867460 1.747144 5.218225 3.216725 1.107047 11 12 13 14 15 11 C 0.000000 12 H 2.824591 0.000000 13 H 4.709840 2.486860 0.000000 14 H 1.106381 2.667903 4.852636 0.000000 15 S 1.785601 4.385471 5.830725 2.444328 0.000000 16 O 2.639408 4.697970 5.965747 2.834593 1.445155 17 O 2.665279 5.481071 7.121921 3.237127 1.444449 18 H 1.107047 3.216725 5.218225 1.747144 2.440742 19 H 3.145195 5.169213 5.946479 4.218717 2.440742 16 17 18 19 16 O 0.000000 17 O 2.488812 0.000000 18 H 3.567418 2.797617 0.000000 19 H 3.567418 2.797617 3.274061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858470 0.7079447 0.6311516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7848423636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.954976688654E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000584054 0.000011867 -0.001296134 2 6 0.000364425 -0.000037325 -0.000143285 3 6 0.000178235 -0.000001096 0.000868854 4 6 0.000178235 0.000001090 0.000868852 5 6 0.000364427 0.000037325 -0.000143287 6 6 0.000584054 -0.000011861 -0.001296134 7 1 0.000025388 -0.000042446 0.000175159 8 1 0.000052663 -0.000004092 -0.000190192 9 1 0.000030079 -0.000003168 -0.000013348 10 6 0.000189425 0.000128296 0.001360298 11 6 0.000189425 -0.000128305 0.001360299 12 1 0.000030080 0.000003168 -0.000013348 13 1 0.000052663 0.000004093 -0.000190191 14 1 0.000025388 0.000042445 0.000175159 15 16 -0.000849706 0.000000000 0.000203374 16 8 -0.002882053 0.000000003 0.000040012 17 8 0.000818819 0.000000005 -0.002062547 18 1 0.000032199 -0.000087339 0.000148229 19 1 0.000032200 0.000087338 0.000148229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882053 RMS 0.000647995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005346114 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96586 # 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 3.076862 0.697381 0.106548 2 6 0 1.890550 1.412160 -0.123353 3 6 0 0.706843 0.711816 -0.327188 4 6 0 0.706842 -0.711815 -0.327192 5 6 0 1.890548 -1.412161 -0.123360 6 6 0 3.076861 -0.697385 0.106544 7 1 0 -0.745687 2.248871 0.169006 8 1 0 4.001735 1.241725 0.294414 9 1 0 1.897254 2.500352 -0.119632 10 6 0 -0.651121 1.324513 -0.431814 11 6 0 -0.651123 -1.324509 -0.431822 12 1 0 1.897251 -2.500353 -0.119645 13 1 0 4.001733 -1.241731 0.294408 14 1 0 -0.745690 -2.248871 0.168993 15 16 0 -1.701234 0.000001 0.142888 16 8 0 -1.715424 -0.000004 1.587967 17 8 0 -2.958657 0.000003 -0.568232 18 1 0 -0.887500 -1.645685 -1.464685 19 1 0 -0.887498 1.645695 -1.464675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403959 0.000000 3 C 2.409425 1.390393 0.000000 4 C 2.791229 2.440079 1.423631 0.000000 5 C 2.431124 2.824321 2.440079 1.390393 0.000000 6 C 1.394766 2.431124 2.791229 2.409425 1.403959 7 H 4.125882 2.781241 2.172231 3.334924 4.520882 8 H 1.089493 2.158861 3.394629 3.880597 3.416835 9 H 2.166411 1.088219 2.158476 3.431935 3.912521 10 C 3.818506 2.561820 1.493455 2.449825 3.747614 11 C 4.275015 3.747614 2.449825 1.493455 2.561820 12 H 3.415867 3.912521 3.431935 2.158476 1.088219 13 H 2.156579 3.416835 3.880597 3.394629 2.158861 14 H 4.826614 4.520882 3.334924 2.172231 2.781241 15 S 4.828857 3.868590 2.554698 2.554698 3.868590 16 O 5.064282 4.233895 3.168893 3.168893 4.233895 17 O 6.113031 5.070198 3.741746 3.741746 5.070198 18 H 4.865686 4.343633 3.064905 2.169776 3.093741 19 H 4.368546 3.093741 2.169776 3.064905 4.343634 6 7 8 9 10 6 C 0.000000 7 H 4.826614 0.000000 8 H 2.156579 4.854697 0.000000 9 H 3.415867 2.670523 2.486848 0.000000 10 C 4.275015 1.106511 4.709918 2.823875 0.000000 11 C 3.818506 3.624774 5.363027 4.606653 2.649022 12 H 2.166411 5.442754 4.313171 5.000705 4.606653 13 H 1.089493 5.893898 2.483456 4.313171 5.363027 14 H 4.125882 4.497742 5.893898 5.442755 3.624774 15 S 4.828857 2.443598 5.838552 4.389737 1.785315 16 O 5.064282 2.830420 5.991751 4.713716 2.639432 17 O 6.113031 3.240087 7.122716 5.480224 2.664143 18 H 4.368546 4.225710 5.944425 5.172393 3.153534 19 H 4.865686 1.747240 5.211736 3.208493 1.107174 11 12 13 14 15 11 C 0.000000 12 H 2.823875 0.000000 13 H 4.709918 2.486848 0.000000 14 H 1.106511 2.670523 4.854697 0.000000 15 S 1.785315 4.389737 5.838552 2.443598 0.000000 16 O 2.639432 4.713715 5.991750 2.830420 1.445149 17 O 2.664143 5.480224 7.122716 3.240087 1.444577 18 H 1.107174 3.208493 5.211736 1.747240 2.440232 19 H 3.153534 5.172393 5.944425 4.225710 2.440232 16 17 18 19 16 O 0.000000 17 O 2.488940 0.000000 18 H 3.565447 2.793136 0.000000 19 H 3.565447 2.793136 3.291381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881781 0.7063972 0.6296470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6979582886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.958257627741E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546736 0.000011791 -0.001251262 2 6 0.000345009 -0.000036514 -0.000141892 3 6 0.000172317 -0.000000620 0.000835231 4 6 0.000172317 0.000000615 0.000835233 5 6 0.000345010 0.000036515 -0.000141893 6 6 0.000546737 -0.000011785 -0.001251266 7 1 0.000024811 -0.000042894 0.000170255 8 1 0.000048403 -0.000004053 -0.000183282 9 1 0.000028444 -0.000003104 -0.000013213 10 6 0.000182468 0.000123987 0.001323976 11 6 0.000182468 -0.000123995 0.001323977 12 1 0.000028444 0.000003104 -0.000013213 13 1 0.000048403 0.000004054 -0.000183282 14 1 0.000024811 0.000042893 0.000170255 15 16 -0.000803323 0.000000000 0.000198937 16 8 -0.002782255 0.000000003 0.000013180 17 8 0.000827726 0.000000005 -0.001983540 18 1 0.000030737 -0.000084860 0.000145899 19 1 0.000030737 0.000084859 0.000145899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782255 RMS 0.000625615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005583120 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21016 # 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 3.081348 0.697394 0.096354 2 6 0 1.893289 1.412025 -0.124538 3 6 0 0.708096 0.711729 -0.320402 4 6 0 0.708095 -0.711728 -0.320407 5 6 0 1.893287 -1.412026 -0.124546 6 6 0 3.081347 -0.697398 0.096350 7 1 0 -0.743317 2.245832 0.186345 8 1 0 4.007662 1.241762 0.276892 9 1 0 1.899971 2.500226 -0.120937 10 6 0 -0.649565 1.325482 -0.420959 11 6 0 -0.649566 -1.325478 -0.420967 12 1 0 1.899968 -2.500228 -0.120951 13 1 0 4.007660 -1.241768 0.276885 14 1 0 -0.743319 -2.245832 0.186332 15 16 0 -1.703557 0.000001 0.143448 16 8 0 -1.732456 -0.000004 1.588307 17 8 0 -2.953768 0.000004 -0.580524 18 1 0 -0.884783 -1.654427 -1.451781 19 1 0 -0.884781 1.654437 -1.451771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403914 0.000000 3 C 2.409609 1.390489 0.000000 4 C 2.791351 2.439954 1.423457 0.000000 5 C 2.431036 2.824051 2.439954 1.390489 0.000000 6 C 1.394792 2.431036 2.791351 2.409609 1.403914 7 H 4.127204 2.782727 2.171834 3.333250 4.519763 8 H 1.089490 2.158867 3.394824 3.880725 3.416771 9 H 2.166350 1.088228 2.158489 3.431764 3.912260 10 C 3.818614 2.561535 1.493334 2.450219 3.748054 11 C 4.275436 3.748054 2.450219 1.493334 2.561535 12 H 3.415796 3.912260 3.431764 2.158489 1.088228 13 H 2.156617 3.416771 3.880725 3.394824 2.158867 14 H 4.826878 4.519763 3.333250 2.171834 2.782727 15 S 4.835689 3.873362 2.556909 2.556909 3.873361 16 O 5.087729 4.251316 3.178998 3.178998 4.251315 17 O 6.112867 5.069092 3.739448 3.739448 5.069092 18 H 4.863947 4.345387 3.068547 2.169321 3.088363 19 H 4.363806 3.088363 2.169321 3.068547 4.345387 6 7 8 9 10 6 C 0.000000 7 H 4.826878 0.000000 8 H 2.156617 4.856763 0.000000 9 H 3.415796 2.673221 2.486837 0.000000 10 C 4.275436 1.106640 4.709964 2.823149 0.000000 11 C 3.818614 3.623793 5.363535 4.607187 2.650960 12 H 2.166350 5.441182 4.313136 5.000454 4.607187 13 H 1.089490 5.894348 2.483531 4.313136 5.363535 14 H 4.127204 4.491663 5.894348 5.441182 3.623793 15 S 4.835689 2.442879 5.846178 4.393910 1.785037 16 O 5.087729 2.826246 6.017536 4.729396 2.639454 17 O 6.112867 3.243136 7.123106 5.479153 2.663026 18 H 4.363806 4.232670 5.942411 5.175630 3.161927 19 H 4.863947 1.747337 5.205245 3.200207 1.107299 11 12 13 14 15 11 C 0.000000 12 H 2.823149 0.000000 13 H 4.709964 2.486837 0.000000 14 H 1.106640 2.673220 4.856764 0.000000 15 S 1.785037 4.393910 5.846178 2.442879 0.000000 16 O 2.639453 4.729396 6.017536 2.826246 1.445147 17 O 2.663026 5.479153 7.123106 3.243136 1.444702 18 H 1.107299 3.200207 5.205245 1.747337 2.439729 19 H 3.161927 5.175631 5.942411 4.232670 2.439729 16 17 18 19 16 O 0.000000 17 O 2.489062 0.000000 18 H 3.563397 2.788715 0.000000 19 H 3.563397 2.788715 3.308865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904218 0.7048894 0.6281817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6131575154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.961426641531E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510975 0.000011747 -0.001207211 2 6 0.000326223 -0.000035714 -0.000140192 3 6 0.000166371 -0.000000179 0.000802495 4 6 0.000166371 0.000000173 0.000802492 5 6 0.000326224 0.000035714 -0.000140194 6 6 0.000510975 -0.000011741 -0.001207209 7 1 0.000024218 -0.000043304 0.000165300 8 1 0.000044341 -0.000004016 -0.000176522 9 1 0.000026859 -0.000003039 -0.000013043 10 6 0.000175584 0.000119646 0.001287625 11 6 0.000175584 -0.000119654 0.001287626 12 1 0.000026859 0.000003039 -0.000013043 13 1 0.000044341 0.000004017 -0.000176522 14 1 0.000024218 0.000043303 0.000165301 15 16 -0.000758750 0.000000000 0.000194226 16 8 -0.002683648 0.000000003 -0.000012362 17 8 0.000834580 0.000000005 -0.001905810 18 1 0.000029337 -0.000082331 0.000143521 19 1 0.000029337 0.000082330 0.000143521 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683648 RMS 0.000603641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005836001 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45447 # 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 3.085694 0.697408 0.086169 2 6 0 1.895968 1.411891 -0.125750 3 6 0 0.709345 0.711642 -0.313650 4 6 0 0.709345 -0.711641 -0.313654 5 6 0 1.895966 -1.411893 -0.125758 6 6 0 3.085693 -0.697412 0.086166 7 1 0 -0.740925 2.242679 0.203831 8 1 0 4.013384 1.241798 0.259410 9 1 0 1.902626 2.500102 -0.122270 10 6 0 -0.648010 1.326447 -0.410027 11 6 0 -0.648012 -1.326444 -0.410035 12 1 0 1.902623 -2.500104 -0.122284 13 1 0 4.013383 -1.241805 0.259404 14 1 0 -0.740928 -2.242679 0.203818 15 16 0 -1.705821 0.000001 0.144014 16 8 0 -1.749471 -0.000004 1.588503 17 8 0 -2.948669 0.000004 -0.592767 18 1 0 -0.882116 -1.663248 -1.438697 19 1 0 -0.882114 1.663257 -1.438687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403868 0.000000 3 C 2.409791 1.390586 0.000000 4 C 2.791472 2.439831 1.423284 0.000000 5 C 2.430949 2.823784 2.439831 1.390586 0.000000 6 C 1.394819 2.430949 2.791472 2.409791 1.403868 7 H 4.128525 2.784248 2.171438 3.331528 4.518597 8 H 1.089488 2.158873 3.395016 3.880852 3.416708 9 H 2.166288 1.088237 2.158502 3.431595 3.912002 10 C 3.818698 2.561238 1.493214 2.450613 3.748484 11 C 4.275834 3.748484 2.450613 1.493214 2.561238 12 H 3.415727 3.912002 3.431595 2.158502 1.088237 13 H 2.156655 3.416708 3.880852 3.395016 2.158873 14 H 4.827109 4.518597 3.331528 2.171438 2.784248 15 S 4.842349 3.878027 2.559086 2.559086 3.878027 16 O 5.110989 4.268646 3.189107 3.189107 4.268646 17 O 6.112353 5.067745 3.737032 3.737032 5.067745 18 H 4.862245 4.347190 3.072228 2.168876 3.082974 19 H 4.359077 3.082974 2.168876 3.072228 4.347191 6 7 8 9 10 6 C 0.000000 7 H 4.827109 0.000000 8 H 2.156655 4.858838 0.000000 9 H 3.415727 2.675999 2.486827 0.000000 10 C 4.275834 1.106768 4.709980 2.822413 0.000000 11 C 3.818698 3.622720 5.364014 4.607713 2.652891 12 H 2.166288 5.439548 4.313101 5.000206 4.607713 13 H 1.089488 5.894757 2.483603 4.313101 5.364014 14 H 4.128525 4.485358 5.894757 5.439548 3.622720 15 S 4.842349 2.442173 5.853605 4.397989 1.784765 16 O 5.110989 2.822075 6.043100 4.745006 2.639472 17 O 6.112353 3.246274 7.123092 5.477857 2.661931 18 H 4.359077 4.239587 5.940437 5.178924 3.170369 19 H 4.862245 1.747435 5.198756 3.191871 1.107424 11 12 13 14 15 11 C 0.000000 12 H 2.822413 0.000000 13 H 4.709980 2.486827 0.000000 14 H 1.106768 2.675999 4.858838 0.000000 15 S 1.784765 4.397989 5.853605 2.442173 0.000000 16 O 2.639472 4.745006 6.043100 2.822075 1.445149 17 O 2.661931 5.477857 7.123092 3.246274 1.444824 18 H 1.107424 3.191871 5.198756 1.747435 2.439233 19 H 3.170369 5.178924 5.940437 4.239587 2.439233 16 17 18 19 16 O 0.000000 17 O 2.489179 0.000000 18 H 3.561268 2.784357 0.000000 19 H 3.561268 2.784357 3.326505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925799 0.7034213 0.6267555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5304452722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.964485678288E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476752 0.000011688 -0.001163948 2 6 0.000308019 -0.000034922 -0.000138240 3 6 0.000160439 0.000000276 0.000770606 4 6 0.000160438 -0.000000282 0.000770610 5 6 0.000308019 0.000034922 -0.000138240 6 6 0.000476753 -0.000011682 -0.001163954 7 1 0.000023614 -0.000043675 0.000160301 8 1 0.000040471 -0.000003980 -0.000169907 9 1 0.000025324 -0.000002976 -0.000012844 10 6 0.000168781 0.000115280 0.001251281 11 6 0.000168781 -0.000115288 0.001251281 12 1 0.000025324 0.000002976 -0.000012844 13 1 0.000040471 0.000003981 -0.000169908 14 1 0.000023614 0.000043674 0.000160301 15 16 -0.000715942 0.000000000 0.000189298 16 8 -0.002586315 0.000000003 -0.000036590 17 8 0.000839463 0.000000004 -0.001829402 18 1 0.000027998 -0.000079758 0.000141099 19 1 0.000027998 0.000079758 0.000141099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586315 RMS 0.000582075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006106025 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69877 # 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 3.089902 0.697422 0.075993 2 6 0 1.898587 1.411760 -0.126987 3 6 0 0.710590 0.711556 -0.306930 4 6 0 0.710589 -0.711555 -0.306934 5 6 0 1.898585 -1.411761 -0.126994 6 6 0 3.089901 -0.697426 0.075989 7 1 0 -0.738514 2.239410 0.221460 8 1 0 4.018904 1.241834 0.241971 9 1 0 1.905218 2.499979 -0.123630 10 6 0 -0.646459 1.327407 -0.399019 11 6 0 -0.646461 -1.327404 -0.399027 12 1 0 1.905215 -2.499981 -0.123644 13 1 0 4.018902 -1.241840 0.241964 14 1 0 -0.738516 -2.239411 0.221447 15 16 0 -1.708027 0.000001 0.144583 16 8 0 -1.766466 -0.000004 1.588555 17 8 0 -2.943359 0.000004 -0.604957 18 1 0 -0.879497 -1.672143 -1.425432 19 1 0 -0.879495 1.672153 -1.425422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403820 0.000000 3 C 2.409970 1.390684 0.000000 4 C 2.791591 2.439710 1.423111 0.000000 5 C 2.430862 2.823521 2.439710 1.390684 0.000000 6 C 1.394848 2.430862 2.791591 2.409970 1.403820 7 H 4.129849 2.785807 2.171045 3.329759 4.517385 8 H 1.089485 2.158876 3.395207 3.880976 3.416643 9 H 2.166227 1.088245 2.158517 3.431427 3.911748 10 C 3.818758 2.560933 1.493095 2.451005 3.748905 11 C 4.276210 3.748905 2.451005 1.493095 2.560933 12 H 3.415659 3.911748 3.431427 2.158517 1.088245 13 H 2.156693 3.416643 3.880976 3.395207 2.158876 14 H 4.827311 4.517385 3.329759 2.171045 2.785807 15 S 4.848837 3.882586 2.561226 2.561226 3.882586 16 O 5.134058 4.285881 3.199217 3.199216 4.285880 17 O 6.111491 5.066157 3.734497 3.734497 5.066157 18 H 4.860581 4.349042 3.075946 2.168442 3.077577 19 H 4.354361 3.077577 2.168442 3.075946 4.349043 6 7 8 9 10 6 C 0.000000 7 H 4.827310 0.000000 8 H 2.156693 4.860926 0.000000 9 H 3.415659 2.678861 2.486818 0.000000 10 C 4.276210 1.106896 4.709968 2.821670 0.000000 11 C 3.818758 3.621553 5.364465 4.608229 2.654811 12 H 2.166227 5.437851 4.313066 4.999961 4.608229 13 H 1.089485 5.895128 2.483674 4.313066 5.364465 14 H 4.129849 4.478821 5.895128 5.437851 3.621553 15 S 4.848837 2.441479 5.860833 4.401973 1.784499 16 O 5.134058 2.817909 6.068439 4.760541 2.639486 17 O 6.111491 3.249500 7.122677 5.476336 2.660857 18 H 4.354361 4.246455 5.938504 5.182271 3.178857 19 H 4.860581 1.747535 5.192272 3.183487 1.107546 11 12 13 14 15 11 C 0.000000 12 H 2.821670 0.000000 13 H 4.709968 2.486818 0.000000 14 H 1.106896 2.678861 4.860926 0.000000 15 S 1.784499 4.401973 5.860833 2.441479 0.000000 16 O 2.639486 4.760541 6.068439 2.817909 1.445154 17 O 2.660857 5.476336 7.122677 3.249500 1.444942 18 H 1.107546 3.183487 5.192272 1.747535 2.438744 19 H 3.178857 5.182271 5.938504 4.246455 2.438744 16 17 18 19 16 O 0.000000 17 O 2.489291 0.000000 18 H 3.559056 2.780068 0.000000 19 H 3.559056 2.780068 3.344296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946545 0.7019926 0.6253682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4498260479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.967436685125E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444025 0.000011622 -0.001121480 2 6 0.000290404 -0.000034141 -0.000136062 3 6 0.000154529 0.000000737 0.000739551 4 6 0.000154529 -0.000000741 0.000739546 5 6 0.000290405 0.000034142 -0.000136065 6 6 0.000444024 -0.000011617 -0.001121477 7 1 0.000023000 -0.000044006 0.000155264 8 1 0.000036787 -0.000003945 -0.000163436 9 1 0.000023841 -0.000002914 -0.000012621 10 6 0.000162066 0.000110902 0.001214975 11 6 0.000162066 -0.000110909 0.001214976 12 1 0.000023841 0.000002914 -0.000012622 13 1 0.000036786 0.000003946 -0.000163434 14 1 0.000023000 0.000044005 0.000155264 15 16 -0.000674856 0.000000001 0.000184199 16 8 -0.002490326 0.000000003 -0.000059491 17 8 0.000842449 0.000000004 -0.001754356 18 1 0.000026715 -0.000077146 0.000138634 19 1 0.000026716 0.000077145 0.000138634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490326 RMS 0.000560917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006394247 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94308 # 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 3.093971 0.697437 0.065826 2 6 0 1.901144 1.411629 -0.128248 3 6 0 0.711828 0.711470 -0.300242 4 6 0 0.711827 -0.711469 -0.300246 5 6 0 1.901142 -1.411631 -0.128256 6 6 0 3.093970 -0.697441 0.065822 7 1 0 -0.736083 2.236024 0.239228 8 1 0 4.024221 1.241869 0.224572 9 1 0 1.907746 2.499859 -0.125014 10 6 0 -0.644911 1.328362 -0.387937 11 6 0 -0.644913 -1.328359 -0.387944 12 1 0 1.907743 -2.499860 -0.125028 13 1 0 4.024220 -1.241875 0.224566 14 1 0 -0.736086 -2.236024 0.239215 15 16 0 -1.710173 0.000001 0.145157 16 8 0 -1.783438 -0.000004 1.588460 17 8 0 -2.937839 0.000004 -0.617093 18 1 0 -0.876927 -1.681110 -1.411987 19 1 0 -0.876925 1.681119 -1.411977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403770 0.000000 3 C 2.410147 1.390783 0.000000 4 C 2.791708 2.439592 1.422940 0.000000 5 C 2.430777 2.823261 2.439592 1.390783 0.000000 6 C 1.394878 2.430777 2.791708 2.410147 1.403770 7 H 4.131178 2.787406 2.170654 3.327941 4.516125 8 H 1.089483 2.158879 3.395395 3.881098 3.416579 9 H 2.166165 1.088254 2.158531 3.431262 3.911496 10 C 3.818796 2.560619 1.492979 2.451395 3.749317 11 C 4.276564 3.749317 2.451395 1.492979 2.560619 12 H 3.415592 3.911496 3.431262 2.158531 1.088254 13 H 2.156732 3.416579 3.881098 3.395395 2.158879 14 H 4.827483 4.516125 3.327941 2.170654 2.787406 15 S 4.855153 3.887037 2.563329 2.563329 3.887037 16 O 5.156932 4.303015 3.209321 3.209321 4.303015 17 O 6.110280 5.064328 3.731842 3.731842 5.064328 18 H 4.858955 4.350942 3.079700 2.168019 3.072174 19 H 4.349660 3.072174 2.168019 3.079701 4.350942 6 7 8 9 10 6 C 0.000000 7 H 4.827483 0.000000 8 H 2.156732 4.863029 0.000000 9 H 3.415592 2.681811 2.486809 0.000000 10 C 4.276564 1.107022 4.709930 2.820920 0.000000 11 C 3.818796 3.620287 5.364891 4.608736 2.656720 12 H 2.166165 5.436092 4.313031 4.999719 4.608736 13 H 1.089483 5.895462 2.483743 4.313031 5.364891 14 H 4.131178 4.472048 5.895462 5.436092 3.620287 15 S 4.855152 2.440799 5.867863 4.405862 1.784241 16 O 5.156932 2.813751 6.093549 4.775996 2.639496 17 O 6.110280 3.252815 7.121862 5.474588 2.659806 18 H 4.349660 4.253267 5.936613 5.185672 3.187386 19 H 4.858955 1.747636 5.185795 3.175058 1.107667 11 12 13 14 15 11 C 0.000000 12 H 2.820920 0.000000 13 H 4.709930 2.486809 0.000000 14 H 1.107022 2.681811 4.863029 0.000000 15 S 1.784241 4.405862 5.867863 2.440799 0.000000 16 O 2.639496 4.775996 6.093549 2.813751 1.445161 17 O 2.659806 5.474588 7.121862 3.252815 1.445057 18 H 1.107667 3.175059 5.185795 1.747636 2.438263 19 H 3.187386 5.185672 5.936613 4.253267 2.438263 16 17 18 19 16 O 0.000000 17 O 2.489399 0.000000 18 H 3.556762 2.775853 0.000000 19 H 3.556763 2.775853 3.362229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966473 0.7006033 0.6240196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3713036408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.970281606228E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412753 0.000011546 -0.001079784 2 6 0.000273375 -0.000033371 -0.000133691 3 6 0.000148658 0.000001202 0.000709290 4 6 0.000148657 -0.000001207 0.000709296 5 6 0.000273375 0.000033371 -0.000133692 6 6 0.000412755 -0.000011540 -0.001079791 7 1 0.000022378 -0.000044297 0.000150195 8 1 0.000033282 -0.000003912 -0.000157100 9 1 0.000022409 -0.000002852 -0.000012379 10 6 0.000155446 0.000106519 0.001178739 11 6 0.000155445 -0.000106526 0.001178740 12 1 0.000022409 0.000002852 -0.000012379 13 1 0.000033282 0.000003912 -0.000157102 14 1 0.000022378 0.000044296 0.000150195 15 16 -0.000635450 0.000000000 0.000178965 16 8 -0.002395738 0.000000003 -0.000081059 17 8 0.000843610 0.000000004 -0.001680705 18 1 0.000025489 -0.000074498 0.000136130 19 1 0.000025488 0.000074497 0.000136131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395738 RMS 0.000540166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006702009 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18738 # 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 3.097901 0.697452 0.055669 2 6 0 1.903639 1.411501 -0.129533 3 6 0 0.713059 0.711385 -0.293585 4 6 0 0.713058 -0.711384 -0.293589 5 6 0 1.903637 -1.411503 -0.129540 6 6 0 3.097900 -0.697457 0.055665 7 1 0 -0.733634 2.232517 0.257131 8 1 0 4.029339 1.241902 0.207216 9 1 0 1.910209 2.499739 -0.126423 10 6 0 -0.643367 1.329309 -0.376780 11 6 0 -0.643368 -1.329306 -0.376788 12 1 0 1.910206 -2.499741 -0.126437 13 1 0 4.029337 -1.241908 0.207209 14 1 0 -0.733637 -2.232518 0.257118 15 16 0 -1.712260 0.000001 0.145734 16 8 0 -1.800382 -0.000004 1.588217 17 8 0 -2.932110 0.000004 -0.629170 18 1 0 -0.874403 -1.690144 -1.398360 19 1 0 -0.874401 1.690153 -1.398350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403719 0.000000 3 C 2.410321 1.390883 0.000000 4 C 2.791824 2.439476 1.422770 0.000000 5 C 2.430692 2.823004 2.439476 1.390883 0.000000 6 C 1.394909 2.430692 2.791824 2.410321 1.403719 7 H 4.132514 2.789047 2.170265 3.326074 4.514820 8 H 1.089480 2.158880 3.395580 3.881218 3.416514 9 H 2.166104 1.088262 2.158547 3.431098 3.911249 10 C 3.818814 2.560297 1.492863 2.451782 3.749721 11 C 4.276899 3.749721 2.451782 1.492863 2.560297 12 H 3.415527 3.911249 3.431098 2.158547 1.088262 13 H 2.156770 3.416514 3.881218 3.395580 2.158880 14 H 4.827628 4.514820 3.326074 2.170265 2.789047 15 S 4.861297 3.891379 2.565393 2.565393 3.891379 16 O 5.179607 4.320044 3.219416 3.219416 4.320044 17 O 6.108722 5.062256 3.729067 3.729067 5.062256 18 H 4.857367 4.352889 3.083489 2.167607 3.066766 19 H 4.344976 3.066766 2.167607 3.083489 4.352889 6 7 8 9 10 6 C 0.000000 7 H 4.827628 0.000000 8 H 2.156770 4.865153 0.000000 9 H 3.415527 2.684852 2.486801 0.000000 10 C 4.276899 1.107148 4.709869 2.820166 0.000000 11 C 3.818814 3.618921 5.365292 4.609233 2.658615 12 H 2.166104 5.434269 4.312997 4.999480 4.609233 13 H 1.089480 5.895763 2.483811 4.312997 5.365292 14 H 4.132514 4.465035 5.895763 5.434269 3.618921 15 S 4.861297 2.440133 5.874696 4.409654 1.783989 16 O 5.179607 2.809607 6.118426 4.791367 2.639502 17 O 6.108722 3.256216 7.120648 5.472613 2.658778 18 H 4.344976 4.260016 5.934766 5.189124 3.195950 19 H 4.857368 1.747739 5.179328 3.166589 1.107786 11 12 13 14 15 11 C 0.000000 12 H 2.820166 0.000000 13 H 4.709869 2.486801 0.000000 14 H 1.107148 2.684852 4.865154 0.000000 15 S 1.783989 4.409654 5.874696 2.440133 0.000000 16 O 2.639502 4.791366 6.118426 2.809607 1.445172 17 O 2.658778 5.472613 7.120648 3.256216 1.445168 18 H 1.107786 3.166589 5.179328 1.747739 2.437790 19 H 3.195950 5.189124 5.934766 4.260016 2.437790 16 17 18 19 16 O 0.000000 17 O 2.489501 0.000000 18 H 3.554385 2.771716 0.000000 19 H 3.554385 2.771716 3.380296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985601 0.6992532 0.6227094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2948818033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.973022380442E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382918 0.000011434 -0.001038875 2 6 0.000256904 -0.000032608 -0.000131147 3 6 0.000142846 0.000001692 0.000679824 4 6 0.000142847 -0.000001696 0.000679818 5 6 0.000256905 0.000032608 -0.000131150 6 6 0.000382917 -0.000011428 -0.001038871 7 1 0.000021749 -0.000044544 0.000145098 8 1 0.000029958 -0.000003877 -0.000150903 9 1 0.000021026 -0.000002792 -0.000012117 10 6 0.000148928 0.000102144 0.001142602 11 6 0.000148928 -0.000102151 0.001142603 12 1 0.000021026 0.000002792 -0.000012118 13 1 0.000029958 0.000003878 -0.000150902 14 1 0.000021749 0.000044544 0.000145099 15 16 -0.000597722 0.000000001 0.000173618 16 8 -0.002302599 0.000000002 -0.000101288 17 8 0.000843029 0.000000004 -0.001608470 18 1 0.000024315 -0.000071819 0.000133589 19 1 0.000024316 0.000071818 0.000133589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302599 RMS 0.000519822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007030456 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43169 # 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 3.101694 0.697468 0.045521 2 6 0 1.906070 1.411375 -0.130840 3 6 0 0.714282 0.711301 -0.286960 4 6 0 0.714281 -0.711300 -0.286964 5 6 0 1.906068 -1.411377 -0.130848 6 6 0 3.101693 -0.697472 0.045518 7 1 0 -0.731168 2.228888 0.275163 8 1 0 4.034257 1.241935 0.189900 9 1 0 1.912608 2.499622 -0.127854 10 6 0 -0.641826 1.330248 -0.365552 11 6 0 -0.641828 -1.330245 -0.365560 12 1 0 1.912605 -2.499624 -0.127868 13 1 0 4.034255 -1.241941 0.189893 14 1 0 -0.731171 -2.228889 0.275150 15 16 0 -1.714288 0.000001 0.146314 16 8 0 -1.817296 -0.000004 1.587824 17 8 0 -2.926173 0.000004 -0.641188 18 1 0 -0.871927 -1.699241 -1.384553 19 1 0 -0.871925 1.699250 -1.384543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403668 0.000000 3 C 2.410492 1.390984 0.000000 4 C 2.791938 2.439362 1.422601 0.000000 5 C 2.430608 2.822752 2.439362 1.390984 0.000000 6 C 1.394941 2.430608 2.791938 2.410492 1.403668 7 H 4.133862 2.790733 2.169880 3.324157 4.513468 8 H 1.089478 2.158880 3.395762 3.881336 3.416450 9 H 2.166043 1.088271 2.158562 3.430936 3.911005 10 C 3.818813 2.559970 1.492750 2.452167 3.750115 11 C 4.277215 3.750115 2.452167 1.492750 2.559970 12 H 3.415464 3.911005 3.430936 2.158562 1.088271 13 H 2.156808 3.416450 3.881336 3.395762 2.158880 14 H 4.827748 4.513468 3.324157 2.169880 2.790733 15 S 4.867269 3.895611 2.567417 2.567417 3.895611 16 O 5.202079 4.336964 3.229498 3.229498 4.336963 17 O 6.106816 5.059940 3.726168 3.726168 5.059940 18 H 4.855820 4.354882 3.087310 2.167207 3.061356 19 H 4.340311 3.061355 2.167207 3.087310 4.354882 6 7 8 9 10 6 C 0.000000 7 H 4.827748 0.000000 8 H 2.156808 4.867301 0.000000 9 H 3.415464 2.687986 2.486793 0.000000 10 C 4.277215 1.107272 4.709785 2.819409 0.000000 11 C 3.818813 3.617449 5.365670 4.609721 2.660494 12 H 2.166043 5.432384 4.312963 4.999245 4.609721 13 H 1.089478 5.896031 2.483876 4.312963 5.365670 14 H 4.133862 4.457777 5.896032 5.432384 3.617449 15 S 4.867269 2.439481 5.881333 4.413349 1.783743 16 O 5.202079 2.805479 6.143067 4.806648 2.639504 17 O 6.106816 3.259704 7.119036 5.470411 2.657774 18 H 4.340311 4.266693 5.932963 5.192627 3.204546 19 H 4.855820 1.747842 5.172874 3.158082 1.107903 11 12 13 14 15 11 C 0.000000 12 H 2.819409 0.000000 13 H 4.709785 2.486793 0.000000 14 H 1.107272 2.687986 4.867301 0.000000 15 S 1.783743 4.413349 5.881332 2.439481 0.000000 16 O 2.639504 4.806648 6.143067 2.805479 1.445186 17 O 2.657774 5.470411 7.119036 3.259704 1.445276 18 H 1.107903 3.158082 5.172874 1.747842 2.437324 19 H 3.204546 5.192627 5.932964 4.266693 2.437324 16 17 18 19 16 O 0.000000 17 O 2.489599 0.000000 18 H 3.551923 2.767662 0.000000 19 H 3.551923 2.767662 3.398491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003946 0.6979422 0.6214375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2205628533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.975660938793E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354447 0.000011342 -0.000998731 2 6 0.000241050 -0.000031862 -0.000128444 3 6 0.000137080 0.000002162 0.000651118 4 6 0.000137079 -0.000002166 0.000651125 5 6 0.000241050 0.000031862 -0.000128444 6 6 0.000354448 -0.000011336 -0.000998738 7 1 0.000021115 -0.000044748 0.000139984 8 1 0.000026797 -0.000003844 -0.000144840 9 1 0.000019697 -0.000002733 -0.000011842 10 6 0.000142513 0.000097782 0.001106585 11 6 0.000142512 -0.000097789 0.001106586 12 1 0.000019697 0.000002733 -0.000011842 13 1 0.000026798 0.000003845 -0.000144842 14 1 0.000021115 0.000044747 0.000139984 15 16 -0.000561560 -0.000000001 0.000168200 16 8 -0.002210958 0.000000003 -0.000120190 17 8 0.000840734 0.000000003 -0.001537690 18 1 0.000023193 -0.000069112 0.000131011 19 1 0.000023193 0.000069112 0.000131011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210958 RMS 0.000499882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007381915 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67599 # 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 3.105349 0.697485 0.035385 2 6 0 1.908437 1.411251 -0.132170 3 6 0 0.715496 0.711217 -0.280364 4 6 0 0.715496 -0.711217 -0.280369 5 6 0 1.908435 -1.411253 -0.132178 6 6 0 3.105348 -0.697489 0.035381 7 1 0 -0.728686 2.225134 0.293321 8 1 0 4.038977 1.241967 0.172627 9 1 0 1.914940 2.499507 -0.129308 10 6 0 -0.640290 1.331178 -0.354254 11 6 0 -0.640292 -1.331175 -0.354261 12 1 0 1.914937 -2.499508 -0.129322 13 1 0 4.038976 -1.241973 0.172620 14 1 0 -0.728689 -2.225135 0.293308 15 16 0 -1.716258 0.000001 0.146896 16 8 0 -1.834176 -0.000004 1.587280 17 8 0 -2.920027 0.000004 -0.653142 18 1 0 -0.869496 -1.708398 -1.370565 19 1 0 -0.869494 1.708407 -1.370555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403615 0.000000 3 C 2.410660 1.391085 0.000000 4 C 2.792049 2.439250 1.422434 0.000000 5 C 2.430525 2.822504 2.439250 1.391085 0.000000 6 C 1.394974 2.430525 2.792049 2.410660 1.403615 7 H 4.135223 2.792466 2.169498 3.322189 4.512069 8 H 1.089476 2.158879 3.395942 3.881451 3.416385 9 H 2.165983 1.088279 2.158578 3.430777 3.910766 10 C 3.818796 2.559637 1.492638 2.452548 3.750500 11 C 4.277513 3.750500 2.452548 1.492638 2.559637 12 H 3.415403 3.910766 3.430777 2.158578 1.088279 13 H 2.156847 3.416385 3.881451 3.395942 2.158879 14 H 4.827844 4.512069 3.322189 2.169498 2.792466 15 S 4.873070 3.899733 2.569398 2.569398 3.899733 16 O 5.224345 4.353769 3.239562 3.239562 4.353769 17 O 6.104564 5.057380 3.723146 3.723146 5.057380 18 H 4.854314 4.356919 3.091161 2.166817 3.055945 19 H 4.335667 3.055945 2.166817 3.091161 4.356919 6 7 8 9 10 6 C 0.000000 7 H 4.827844 0.000000 8 H 2.156847 4.869476 0.000000 9 H 3.415403 2.691218 2.486786 0.000000 10 C 4.277513 1.107395 4.709682 2.818651 0.000000 11 C 3.818796 3.615870 5.366026 4.610199 2.662354 12 H 2.165983 5.430434 4.312929 4.999015 4.610199 13 H 1.089476 5.896270 2.483940 4.312929 5.366026 14 H 4.135223 4.450269 5.896270 5.430434 3.615870 15 S 4.873070 2.438843 5.887773 4.416946 1.783505 16 O 5.224345 2.801371 6.167469 4.821835 2.639501 17 O 6.104564 3.263276 7.117029 5.467981 2.656795 18 H 4.335667 4.273291 5.931206 5.196178 3.213168 19 H 4.854314 1.747947 5.166437 3.149540 1.108019 11 12 13 14 15 11 C 0.000000 12 H 2.818651 0.000000 13 H 4.709682 2.486786 0.000000 14 H 1.107395 2.691218 4.869476 0.000000 15 S 1.783505 4.416946 5.887773 2.438843 0.000000 16 O 2.639501 4.821835 6.167469 2.801371 1.445203 17 O 2.656795 5.467981 7.117029 3.263276 1.445380 18 H 1.108019 3.149541 5.166437 1.747947 2.436867 19 H 3.213168 5.196178 5.931206 4.273292 2.436867 16 17 18 19 16 O 0.000000 17 O 2.489692 0.000000 18 H 3.549376 2.763695 0.000000 19 H 3.549376 2.763695 3.416805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021526 0.6966702 0.6202036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1483497292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.978199202166E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327325 0.000011244 -0.000959372 2 6 0.000225774 -0.000031130 -0.000125596 3 6 0.000131382 0.000002632 0.000623181 4 6 0.000131383 -0.000002636 0.000623174 5 6 0.000225775 0.000031130 -0.000125598 6 6 0.000327324 -0.000011239 -0.000959367 7 1 0.000020477 -0.000044907 0.000134853 8 1 0.000023801 -0.000003812 -0.000138914 9 1 0.000018419 -0.000002674 -0.000011554 10 6 0.000136207 0.000093445 0.001070715 11 6 0.000136207 -0.000093452 0.001070715 12 1 0.000018419 0.000002674 -0.000011555 13 1 0.000023801 0.000003813 -0.000138913 14 1 0.000020477 0.000044906 0.000134854 15 16 -0.000526962 0.000000001 0.000162727 16 8 -0.002120851 0.000000002 -0.000137769 17 8 0.000836803 0.000000004 -0.001468377 18 1 0.000022119 -0.000066382 0.000128398 19 1 0.000022120 0.000066381 0.000128398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120851 RMS 0.000480345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007757673 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92030 # 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 3.108867 0.697502 0.025258 2 6 0 1.910739 1.411129 -0.133521 3 6 0 0.716701 0.711135 -0.273800 4 6 0 0.716701 -0.711134 -0.273804 5 6 0 1.910737 -1.411131 -0.133529 6 6 0 3.108866 -0.697505 0.025255 7 1 0 -0.726189 2.221254 0.311600 8 1 0 4.043501 1.241998 0.155395 9 1 0 1.917205 2.499393 -0.130782 10 6 0 -0.638759 1.332098 -0.342886 11 6 0 -0.638761 -1.332095 -0.342893 12 1 0 1.917202 -2.499395 -0.130796 13 1 0 4.043499 -1.242004 0.155388 14 1 0 -0.726192 -2.221255 0.311587 15 16 0 -1.718168 0.000001 0.147480 16 8 0 -1.851020 -0.000004 1.586584 17 8 0 -2.913674 0.000004 -0.665032 18 1 0 -0.867111 -1.717610 -1.356397 19 1 0 -0.867109 1.717619 -1.356387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403562 0.000000 3 C 2.410825 1.391185 0.000000 4 C 2.792159 2.439141 1.422269 0.000000 5 C 2.430444 2.822260 2.439141 1.391185 0.000000 6 C 1.395007 2.430444 2.792159 2.410825 1.403562 7 H 4.136601 2.794248 2.169120 3.320170 4.510625 8 H 1.089474 2.158877 3.396118 3.881564 3.416321 9 H 2.165923 1.088287 2.158594 3.430620 3.910530 10 C 3.818762 2.559301 1.492529 2.452925 3.750876 11 C 4.277793 3.750876 2.452925 1.492529 2.559301 12 H 3.415343 3.910530 3.430620 2.158594 1.088287 13 H 2.156885 3.416321 3.881564 3.396118 2.158877 14 H 4.827918 4.510625 3.320170 2.169120 2.794248 15 S 4.878699 3.903743 2.571337 2.571337 3.903743 16 O 5.246401 4.370456 3.249606 3.249606 4.370456 17 O 6.101967 5.054576 3.720000 3.720000 5.054576 18 H 4.852848 4.359001 3.095042 2.166440 3.050537 19 H 4.331047 3.050537 2.166440 3.095042 4.359001 6 7 8 9 10 6 C 0.000000 7 H 4.827918 0.000000 8 H 2.156885 4.871682 0.000000 9 H 3.415343 2.694549 2.486780 0.000000 10 C 4.277793 1.107517 4.709561 2.817893 0.000000 11 C 3.818762 3.614179 5.366360 4.610668 2.664193 12 H 2.165923 5.428421 4.312896 4.998788 4.610668 13 H 1.089474 5.896480 2.484002 4.312896 5.366360 14 H 4.136601 4.442508 5.896481 5.428421 3.614179 15 S 4.878699 2.438221 5.894018 4.420444 1.783274 16 O 5.246401 2.797287 6.191627 4.836925 2.639493 17 O 6.101967 3.266933 7.114628 5.465324 2.655841 18 H 4.331047 4.279804 5.929495 5.199776 3.221812 19 H 4.852848 1.748052 5.160018 3.140968 1.108132 11 12 13 14 15 11 C 0.000000 12 H 2.817893 0.000000 13 H 4.709561 2.486780 0.000000 14 H 1.107517 2.694549 4.871682 0.000000 15 S 1.783274 4.420444 5.894018 2.438221 0.000000 16 O 2.639493 4.836925 6.191627 2.797287 1.445223 17 O 2.655841 5.465324 7.114628 3.266933 1.445480 18 H 1.108132 3.140969 5.160019 1.748052 2.436418 19 H 3.221812 5.199776 5.929495 4.279804 2.436418 16 17 18 19 16 O 0.000000 17 O 2.489781 0.000000 18 H 3.546743 2.759820 0.000000 19 H 3.546743 2.759819 3.435230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038357 0.6954371 0.6190076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0782446538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.980639078398E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301514 0.000011137 -0.000920771 2 6 0.000211075 -0.000030412 -0.000122621 3 6 0.000125763 0.000003104 0.000595973 4 6 0.000125763 -0.000003108 0.000595979 5 6 0.000211075 0.000030412 -0.000122620 6 6 0.000301515 -0.000011132 -0.000920779 7 1 0.000019836 -0.000045019 0.000129713 8 1 0.000020963 -0.000003781 -0.000133117 9 1 0.000017191 -0.000002617 -0.000011255 10 6 0.000130014 0.000089140 0.001035011 11 6 0.000130013 -0.000089147 0.001035012 12 1 0.000017191 0.000002617 -0.000011255 13 1 0.000020964 0.000003782 -0.000133118 14 1 0.000019835 0.000045018 0.000129712 15 16 -0.000493896 -0.000000001 0.000157215 16 8 -0.002032307 0.000000004 -0.000154034 17 8 0.000831302 0.000000003 -0.001400546 18 1 0.000021095 -0.000063631 0.000125751 19 1 0.000021094 0.000063632 0.000125752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032307 RMS 0.000461206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008159703 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16460 # 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 3.112247 0.697519 0.015144 2 6 0 1.912975 1.411010 -0.134893 3 6 0 0.717896 0.711054 -0.267264 4 6 0 0.717895 -0.711053 -0.267268 5 6 0 1.912974 -1.411011 -0.134901 6 6 0 3.112246 -0.697522 0.015140 7 1 0 -0.723677 2.217245 0.329994 8 1 0 4.047829 1.242028 0.138205 9 1 0 1.919403 2.499282 -0.132276 10 6 0 -0.637233 1.333006 -0.331450 11 6 0 -0.637235 -1.333003 -0.331458 12 1 0 1.919400 -2.499284 -0.132290 13 1 0 4.047828 -1.242034 0.138198 14 1 0 -0.723680 -2.217246 0.329981 15 16 0 -1.720019 0.000001 0.148066 16 8 0 -1.867823 -0.000004 1.585734 17 8 0 -2.907115 0.000004 -0.676854 18 1 0 -0.864771 -1.726874 -1.342049 19 1 0 -0.864769 1.726883 -1.342039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403508 0.000000 3 C 2.410986 1.391286 0.000000 4 C 2.792267 2.439035 1.422107 0.000000 5 C 2.430364 2.822021 2.439035 1.391286 0.000000 6 C 1.395041 2.430364 2.792267 2.410986 1.403508 7 H 4.137997 2.796082 2.168747 3.318099 4.509135 8 H 1.089472 2.158874 3.396291 3.881674 3.416257 9 H 2.165863 1.088294 2.158611 3.430466 3.910300 10 C 3.818714 2.558962 1.492421 2.453298 3.751242 11 C 4.278057 3.751242 2.453298 1.492421 2.558962 12 H 3.415284 3.910300 3.430466 2.158611 1.088294 13 H 2.156923 3.416257 3.881674 3.396291 2.158874 14 H 4.827972 4.509135 3.318099 2.168747 2.796082 15 S 4.884157 3.907641 2.573232 2.573232 3.907641 16 O 5.268243 4.387021 3.259624 3.259624 4.387021 17 O 6.099025 5.051527 3.716727 3.716727 5.051527 18 H 4.851425 4.361125 3.098949 2.166074 3.045134 19 H 4.326453 3.045134 2.166074 3.098950 4.361125 6 7 8 9 10 6 C 0.000000 7 H 4.827972 0.000000 8 H 2.156923 4.873921 0.000000 9 H 3.415284 2.697983 2.486775 0.000000 10 C 4.278057 1.107637 4.709423 2.817137 0.000000 11 C 3.818714 3.612375 5.366675 4.611126 2.666009 12 H 2.165863 5.426343 4.312864 4.998566 4.611126 13 H 1.089472 5.896665 2.484062 4.312864 5.366675 14 H 4.137997 4.434490 5.896665 5.426343 3.612375 15 S 4.884157 2.437614 5.900068 4.423843 1.783049 16 O 5.268243 2.793231 6.215539 4.851913 2.639481 17 O 6.099025 3.270673 7.111834 5.462438 2.654912 18 H 4.326453 4.286223 5.927830 5.203419 3.230472 19 H 4.851425 1.748158 5.153623 3.132369 1.108242 11 12 13 14 15 11 C 0.000000 12 H 2.817137 0.000000 13 H 4.709423 2.486775 0.000000 14 H 1.107637 2.697983 4.873921 0.000000 15 S 1.783049 4.423843 5.900068 2.437614 0.000000 16 O 2.639481 4.851913 6.215539 2.793231 1.445245 17 O 2.654912 5.462438 7.111834 3.270673 1.445576 18 H 1.108242 3.132370 5.153623 1.748158 2.435978 19 H 3.230472 5.203419 5.927830 4.286223 2.435978 16 17 18 19 16 O 0.000000 17 O 2.489866 0.000000 18 H 3.544024 2.756040 0.000000 19 H 3.544024 2.756040 3.453757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054457 0.6942426 0.6178494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0102495678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.982982459525E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276981 0.000011028 -0.000882952 2 6 0.000196950 -0.000029709 -0.000119526 3 6 0.000120227 0.000003571 0.000569508 4 6 0.000120228 -0.000003575 0.000569502 5 6 0.000196951 0.000029710 -0.000119529 6 6 0.000276980 -0.000011024 -0.000882946 7 1 0.000019191 -0.000045083 0.000124565 8 1 0.000018280 -0.000003750 -0.000127453 9 1 0.000016013 -0.000002561 -0.000010946 10 6 0.000123936 0.000084878 0.000999495 11 6 0.000123936 -0.000084884 0.000999494 12 1 0.000016013 0.000002561 -0.000010946 13 1 0.000018279 0.000003751 -0.000127452 14 1 0.000019192 0.000045082 0.000124568 15 16 -0.000462320 0.000000001 0.000151679 16 8 -0.001945352 0.000000001 -0.000169000 17 8 0.000824285 0.000000003 -0.001334206 18 1 0.000020115 -0.000060866 0.000123073 19 1 0.000020116 0.000060864 0.000123072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945352 RMS 0.000442462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008587312 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40891 # 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 3.115491 0.697536 0.005041 2 6 0 1.915145 1.410893 -0.136285 3 6 0 0.719079 0.710974 -0.260759 4 6 0 0.719079 -0.710973 -0.260763 5 6 0 1.915143 -1.410894 -0.136293 6 6 0 3.115490 -0.697540 0.005037 7 1 0 -0.721152 2.213105 0.348500 8 1 0 4.051963 1.242057 0.121058 9 1 0 1.921532 2.499173 -0.133789 10 6 0 -0.635713 1.333901 -0.319948 11 6 0 -0.635715 -1.333899 -0.319956 12 1 0 1.921529 -2.499175 -0.133803 13 1 0 4.051962 -1.242063 0.121051 14 1 0 -0.721155 -2.213106 0.348487 15 16 0 -1.721811 0.000001 0.148654 16 8 0 -1.884582 -0.000003 1.584729 17 8 0 -2.900349 0.000004 -0.688606 18 1 0 -0.862475 -1.736185 -1.327521 19 1 0 -0.862473 1.736194 -1.327510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403453 0.000000 3 C 2.411144 1.391386 0.000000 4 C 2.792372 2.438931 1.421947 0.000000 5 C 2.430285 2.821787 2.438931 1.391386 0.000000 6 C 1.395075 2.430285 2.792372 2.411144 1.403453 7 H 4.139414 2.797968 2.168378 3.315976 4.507599 8 H 1.089469 2.158871 3.396461 3.881782 3.416194 9 H 2.165804 1.088302 2.158627 3.430314 3.910074 10 C 3.818653 2.558620 1.492315 2.453666 3.751600 11 C 4.278305 3.751600 2.453666 1.492315 2.558620 12 H 3.415228 3.910074 3.430314 2.158627 1.088302 13 H 2.156960 3.416194 3.881782 3.396461 2.158871 14 H 4.828006 4.507599 3.315976 2.168378 2.797968 15 S 4.889444 3.911426 2.575082 2.575082 3.911426 16 O 5.289868 4.403459 3.269613 3.269613 4.403458 17 O 6.095739 5.048233 3.713327 3.713327 5.048233 18 H 4.850044 4.363292 3.102883 2.165720 3.039737 19 H 4.321886 3.039737 2.165720 3.102883 4.363292 6 7 8 9 10 6 C 0.000000 7 H 4.828006 0.000000 8 H 2.156960 4.876197 0.000000 9 H 3.415228 2.701522 2.486770 0.000000 10 C 4.278305 1.107755 4.709271 2.816384 0.000000 11 C 3.818653 3.610452 5.366970 4.611574 2.667800 12 H 2.165804 5.424202 4.312832 4.998348 4.611574 13 H 1.089469 5.896824 2.484120 4.312832 5.366970 14 H 4.139414 4.426211 5.896824 5.424202 3.610452 15 S 4.889444 2.437024 5.905923 4.427142 1.782831 16 O 5.289868 2.789208 6.239200 4.866795 2.639464 17 O 6.095739 3.274493 7.108650 5.459323 2.654010 18 H 4.321886 4.292541 5.926214 5.207106 3.239144 19 H 4.850044 1.748264 5.147252 3.123747 1.108351 11 12 13 14 15 11 C 0.000000 12 H 2.816384 0.000000 13 H 4.709271 2.486770 0.000000 14 H 1.107755 2.701522 4.876197 0.000000 15 S 1.782831 4.427142 5.905923 2.437024 0.000000 16 O 2.639464 4.866795 6.239200 2.789208 1.445270 17 O 2.654010 5.459323 7.108650 3.274493 1.445669 18 H 1.108351 3.123747 5.147252 1.748264 2.435547 19 H 3.239144 5.207106 5.926214 4.292541 2.435547 16 17 18 19 16 O 0.000000 17 O 2.489947 0.000000 18 H 3.541218 2.752361 0.000000 19 H 3.541218 2.752361 3.472378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069843 0.6930868 0.6167287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9443686240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.985231219089E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253687 0.000010910 -0.000845888 2 6 0.000183390 -0.000029022 -0.000116331 3 6 0.000114784 0.000004025 0.000543755 4 6 0.000114784 -0.000004029 0.000543762 5 6 0.000183390 0.000029023 -0.000116330 6 6 0.000253688 -0.000010905 -0.000845896 7 1 0.000018544 -0.000045097 0.000119434 8 1 0.000015745 -0.000003719 -0.000121914 9 1 0.000014887 -0.000002504 -0.000010627 10 6 0.000118000 0.000080709 0.000964180 11 6 0.000118000 -0.000080715 0.000964182 12 1 0.000014887 0.000002504 -0.000010627 13 1 0.000015745 0.000003720 -0.000121916 14 1 0.000018543 0.000045096 0.000119432 15 16 -0.000432203 -0.000000002 0.000146117 16 8 -0.001860025 0.000000004 -0.000182620 17 8 0.000815791 0.000000002 -0.001269383 18 1 0.000019182 -0.000058075 0.000120335 19 1 0.000019181 0.000058076 0.000120336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860025 RMS 0.000424112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009039824 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65321 # 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 3.118598 0.697553 -0.005050 2 6 0 1.917247 1.410779 -0.137697 3 6 0 0.720251 0.710895 -0.254282 4 6 0 0.720250 -0.710894 -0.254286 5 6 0 1.917246 -1.410780 -0.137705 6 6 0 3.118597 -0.697557 -0.005054 7 1 0 -0.718615 2.208833 0.367111 8 1 0 4.055904 1.242085 0.103952 9 1 0 1.923593 2.499067 -0.135320 10 6 0 -0.634199 1.334783 -0.308381 11 6 0 -0.634201 -1.334780 -0.308389 12 1 0 1.923590 -2.499068 -0.135335 13 1 0 4.055902 -1.242091 0.103945 14 1 0 -0.718618 -2.208834 0.367098 15 16 0 -1.723543 0.000001 0.149242 16 8 0 -1.901295 -0.000003 1.583568 17 8 0 -2.893379 0.000004 -0.700286 18 1 0 -0.860223 -1.745538 -1.312813 19 1 0 -0.860221 1.745546 -1.312803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403399 0.000000 3 C 2.411299 1.391485 0.000000 4 C 2.792475 2.438830 1.421789 0.000000 5 C 2.430208 2.821559 2.438830 1.391485 0.000000 6 C 1.395110 2.430208 2.792475 2.411299 1.403399 7 H 4.140854 2.799910 2.168014 3.313801 4.506018 8 H 1.089467 2.158866 3.396627 3.881887 3.416131 9 H 2.165747 1.088309 2.158644 3.430166 3.909853 10 C 3.818580 2.558278 1.492212 2.454028 3.751948 11 C 4.278538 3.751948 2.454028 1.492212 2.558278 12 H 3.415173 3.909853 3.430166 2.158644 1.088309 13 H 2.156997 3.416131 3.881887 3.396627 2.158866 14 H 4.828023 4.506018 3.313801 2.168014 2.799910 15 S 4.894560 3.915097 2.576884 2.576884 3.915097 16 O 5.311273 4.419765 3.279569 3.279569 4.419765 17 O 6.092109 5.044692 3.709799 3.709799 5.044692 18 H 4.848706 4.365498 3.106839 2.165378 3.034349 19 H 4.317349 3.034349 2.165378 3.106839 4.365498 6 7 8 9 10 6 C 0.000000 7 H 4.828023 0.000000 8 H 2.156997 4.878513 0.000000 9 H 3.415173 2.705169 2.486766 0.000000 10 C 4.278538 1.107872 4.709106 2.815636 0.000000 11 C 3.818580 3.608410 5.367247 4.612011 2.669563 12 H 2.165747 5.421996 4.312801 4.998135 4.612011 13 H 1.089467 5.896961 2.484176 4.312801 5.367247 14 H 4.140854 4.417667 5.896961 5.421996 3.608410 15 S 4.894560 2.436450 5.911585 4.430340 1.782620 16 O 5.311273 2.785221 6.262609 4.881567 2.639443 17 O 6.092109 3.278393 7.105076 5.455981 2.653134 18 H 4.317349 4.298749 5.924645 5.210834 3.247822 19 H 4.848706 1.748371 5.140910 3.115105 1.108457 11 12 13 14 15 11 C 0.000000 12 H 2.815636 0.000000 13 H 4.709106 2.486766 0.000000 14 H 1.107872 2.705169 4.878513 0.000000 15 S 1.782620 4.430340 5.911585 2.436450 0.000000 16 O 2.639443 4.881567 6.262609 2.785221 1.445298 17 O 2.653134 5.455981 7.105076 3.278393 1.445757 18 H 1.108457 3.115105 5.140910 1.748371 2.435125 19 H 3.247822 5.210834 5.924645 4.298749 2.435125 16 17 18 19 16 O 0.000000 17 O 2.490024 0.000000 18 H 3.538325 2.748787 0.000000 19 H 3.538325 2.748787 3.491084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084531 0.6919695 0.6156454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8805981957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.987387208390E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231604 0.000010788 -0.000809592 2 6 0.000170393 -0.000028353 -0.000113030 3 6 0.000109447 0.000004498 0.000518713 4 6 0.000109447 -0.000004500 0.000518706 5 6 0.000170393 0.000028354 -0.000113033 6 6 0.000231603 -0.000010784 -0.000809586 7 1 0.000017896 -0.000045059 0.000114290 8 1 0.000013354 -0.000003689 -0.000116507 9 1 0.000013808 -0.000002451 -0.000010301 10 6 0.000112151 0.000076549 0.000929090 11 6 0.000112151 -0.000076555 0.000929088 12 1 0.000013808 0.000002451 -0.000010302 13 1 0.000013354 0.000003690 -0.000116506 14 1 0.000017897 0.000045060 0.000114293 15 16 -0.000403497 0.000000002 0.000140581 16 8 -0.001776308 0.000000000 -0.000195038 17 8 0.000805917 0.000000003 -0.001206049 18 1 0.000018290 -0.000055290 0.000117592 19 1 0.000018291 0.000055287 0.000117592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776308 RMS 0.000406145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009533321 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89752 # 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 3.121568 0.697571 -0.015128 2 6 0 1.919282 1.410667 -0.139127 3 6 0 0.721410 0.710818 -0.247833 4 6 0 0.721409 -0.710817 -0.247837 5 6 0 1.919280 -1.410668 -0.139135 6 6 0 3.121568 -0.697574 -0.015132 7 1 0 -0.716067 2.204427 0.385823 8 1 0 4.059653 1.242112 0.086889 9 1 0 1.925585 2.498963 -0.136869 10 6 0 -0.632691 1.335649 -0.296752 11 6 0 -0.632693 -1.335647 -0.296759 12 1 0 1.925582 -2.498965 -0.136884 13 1 0 4.059651 -1.242118 0.086882 14 1 0 -0.716069 -2.204429 0.385810 15 16 0 -1.725217 0.000001 0.149831 16 8 0 -1.917958 -0.000003 1.582250 17 8 0 -2.886205 0.000004 -0.711891 18 1 0 -0.858013 -1.754928 -1.297928 19 1 0 -0.858011 1.754937 -1.297918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403344 0.000000 3 C 2.411449 1.391583 0.000000 4 C 2.792575 2.438732 1.421635 0.000000 5 C 2.430133 2.821335 2.438732 1.391583 0.000000 6 C 1.395145 2.430133 2.792575 2.411449 1.403344 7 H 4.142321 2.801908 2.167655 3.311572 4.504392 8 H 1.089466 2.158861 3.396789 3.881990 3.416069 9 H 2.165690 1.088317 2.158660 3.430021 3.909637 10 C 3.818497 2.557936 1.492111 2.454385 3.752287 11 C 4.278757 3.752287 2.454385 1.492111 2.557936 12 H 3.415120 3.909637 3.430021 2.158660 1.088317 13 H 2.157034 3.416069 3.881990 3.396789 2.158861 14 H 4.828024 4.504392 3.311572 2.167655 2.801908 15 S 4.899504 3.918654 2.578639 2.578639 3.918654 16 O 5.332453 4.435937 3.289488 3.289488 4.435937 17 O 6.088137 5.040906 3.706142 3.706142 5.040906 18 H 4.847411 4.367743 3.110816 2.165048 3.028972 19 H 4.312844 3.028972 2.165048 3.110816 4.367743 6 7 8 9 10 6 C 0.000000 7 H 4.828024 0.000000 8 H 2.157034 4.880871 0.000000 9 H 3.415120 2.708926 2.486762 0.000000 10 C 4.278757 1.107986 4.708930 2.814896 0.000000 11 C 3.818497 3.606244 5.367507 4.612438 2.671296 12 H 2.165690 5.419725 4.312770 4.997928 4.612438 13 H 1.089466 5.897077 2.484230 4.312770 5.367507 14 H 4.142321 4.408856 5.897077 5.419725 3.606244 15 S 4.899504 2.435893 5.917053 4.433437 1.782416 16 O 5.332453 2.781276 6.285761 4.896226 2.639418 17 O 6.088137 3.282371 7.101114 5.452409 2.652285 18 H 4.312844 4.304841 5.923125 5.214601 3.256500 19 H 4.847411 1.748477 5.134598 3.106448 1.108560 11 12 13 14 15 11 C 0.000000 12 H 2.814896 0.000000 13 H 4.708930 2.486762 0.000000 14 H 1.107986 2.708926 4.880871 0.000000 15 S 1.782416 4.433437 5.917053 2.435893 0.000000 16 O 2.639418 4.896226 6.285760 2.781276 1.445328 17 O 2.652285 5.452409 7.101114 3.282371 1.445842 18 H 1.108560 3.106448 5.134598 1.748477 2.434712 19 H 3.256500 5.214601 5.923125 4.304841 2.434712 16 17 18 19 16 O 0.000000 17 O 2.490097 0.000000 18 H 3.535345 2.745321 0.000000 19 H 3.535346 2.745321 3.509865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098539 0.6908905 0.6145993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8189418997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.989452246552E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210690 0.000010665 -0.000774037 2 6 0.000157948 -0.000027702 -0.000109644 3 6 0.000104214 0.000004955 0.000494346 4 6 0.000104214 -0.000004958 0.000494351 5 6 0.000157948 0.000027702 -0.000109642 6 6 0.000210691 -0.000010660 -0.000774044 7 1 0.000017249 -0.000044973 0.000109159 8 1 0.000011102 -0.000003660 -0.000111224 9 1 0.000012777 -0.000002399 -0.000009970 10 6 0.000106433 0.000072460 0.000894232 11 6 0.000106433 -0.000072466 0.000894234 12 1 0.000012777 0.000002399 -0.000009969 13 1 0.000011102 0.000003660 -0.000111225 14 1 0.000017248 0.000044972 0.000109157 15 16 -0.000376167 -0.000000003 0.000135063 16 8 -0.001694234 0.000000005 -0.000206208 17 8 0.000794688 0.000000002 -0.001144220 18 1 0.000017443 -0.000052495 0.000114819 19 1 0.000017442 0.000052496 0.000114820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694234 RMS 0.000388558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010063763 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14182 # 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 3.124403 0.697588 -0.025194 2 6 0 1.921247 1.410558 -0.140576 3 6 0 0.722555 0.710742 -0.241412 4 6 0 0.722554 -0.710741 -0.241416 5 6 0 1.921246 -1.410560 -0.140584 6 6 0 3.124402 -0.697592 -0.025198 7 1 0 -0.713508 2.199886 0.404629 8 1 0 4.063210 1.242139 0.069868 9 1 0 1.927507 2.498862 -0.138435 10 6 0 -0.631190 1.336500 -0.285060 11 6 0 -0.631191 -1.336497 -0.285068 12 1 0 1.927504 -2.498863 -0.138449 13 1 0 4.063209 -1.242144 0.069861 14 1 0 -0.713511 -2.199888 0.404616 15 16 0 -1.726832 0.000001 0.150420 16 8 0 -1.934568 -0.000003 1.580774 17 8 0 -2.878827 0.000004 -0.723420 18 1 0 -0.855846 -1.764352 -1.282865 19 1 0 -0.855844 1.764360 -1.282855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403290 0.000000 3 C 2.411596 1.391680 0.000000 4 C 2.792673 2.438636 1.421483 0.000000 5 C 2.430059 2.821118 2.438636 1.391680 0.000000 6 C 1.395180 2.430059 2.792673 2.411596 1.403290 7 H 4.143816 2.803966 2.167302 3.309290 4.502722 8 H 1.089464 2.158855 3.396948 3.882090 3.416008 9 H 2.165634 1.088324 2.158677 3.429879 3.909427 10 C 3.818405 2.557596 1.492013 2.454735 3.752617 11 C 4.278963 3.752617 2.454735 1.492013 2.557596 12 H 3.415069 3.909427 3.429879 2.158677 1.088324 13 H 2.157070 3.416008 3.882090 3.396948 2.158855 14 H 4.828010 4.502722 3.309290 2.167302 2.803966 15 S 4.904278 3.922095 2.580345 2.580345 3.922095 16 O 5.353406 4.451971 3.299367 3.299367 4.451970 17 O 6.083824 5.036873 3.702355 3.702355 5.036873 18 H 4.846160 4.370025 3.114813 2.164730 3.023609 19 H 4.308373 3.023609 2.164730 3.114813 4.370026 6 7 8 9 10 6 C 0.000000 7 H 4.828010 0.000000 8 H 2.157070 4.883276 0.000000 9 H 3.415069 2.712797 2.486759 0.000000 10 C 4.278963 1.108099 4.708744 2.814163 0.000000 11 C 3.818405 3.603951 5.367751 4.612853 2.672997 12 H 2.165634 5.417391 4.312741 4.997725 4.612853 13 H 1.089464 5.897174 2.484282 4.312741 5.367751 14 H 4.143816 4.399774 5.897174 5.417391 3.603951 15 S 4.904278 2.435353 5.922329 4.436433 1.782219 16 O 5.353406 2.777376 6.308653 4.910767 2.639389 17 O 6.083824 3.286424 7.096766 5.448609 2.651463 18 H 4.308373 4.310809 5.921654 5.218406 3.265174 19 H 4.846160 1.748583 5.128320 3.097778 1.108660 11 12 13 14 15 11 C 0.000000 12 H 2.814163 0.000000 13 H 4.708744 2.486759 0.000000 14 H 1.108099 2.712796 4.883276 0.000000 15 S 1.782219 4.436433 5.922329 2.435353 0.000000 16 O 2.639389 4.910767 6.308653 2.777376 1.445360 17 O 2.651463 5.448610 7.096766 3.286424 1.445922 18 H 1.108660 3.097779 5.128320 1.748583 2.434309 19 H 3.265174 5.218406 5.921654 4.310809 2.434309 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 3.532279 2.741967 0.000000 19 H 3.532279 2.741967 3.528712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111882 0.6898498 0.6135904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7594003737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.991428142092E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190919 0.000010535 -0.000739240 2 6 0.000146049 -0.000027068 -0.000106172 3 6 0.000099096 0.000005409 0.000470665 4 6 0.000099096 -0.000005411 0.000470660 5 6 0.000146049 0.000027069 -0.000106175 6 6 0.000190918 -0.000010531 -0.000739234 7 1 0.000016600 -0.000044833 0.000104038 8 1 0.000008984 -0.000003631 -0.000106066 9 1 0.000011793 -0.000002349 -0.000009631 10 6 0.000100839 0.000068446 0.000859624 11 6 0.000100839 -0.000068451 0.000859623 12 1 0.000011793 0.000002349 -0.000009632 13 1 0.000008983 0.000003632 -0.000106065 14 1 0.000016601 0.000044833 0.000104040 15 16 -0.000350190 0.000000003 0.000129580 16 8 -0.001613805 0.000000000 -0.000216160 17 8 0.000782164 0.000000003 -0.001083891 18 1 0.000016635 -0.000049702 0.000112018 19 1 0.000016636 0.000049699 0.000112018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613805 RMS 0.000371346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010634797 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38612 # 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 3.127102 0.697606 -0.035246 2 6 0 1.923144 1.410452 -0.142042 3 6 0 0.723686 0.710668 -0.235019 4 6 0 0.723685 -0.710667 -0.235023 5 6 0 1.923142 -1.410454 -0.142050 6 6 0 3.127101 -0.697609 -0.035250 7 1 0 -0.710940 2.195209 0.423524 8 1 0 4.066578 1.242164 0.052888 9 1 0 1.929359 2.498763 -0.140016 10 6 0 -0.629695 1.337332 -0.273309 11 6 0 -0.629697 -1.337330 -0.273317 12 1 0 1.929356 -2.498765 -0.140031 13 1 0 4.066576 -1.242169 0.052881 14 1 0 -0.710943 -2.195210 0.423511 15 16 0 -1.728387 0.000001 0.151010 16 8 0 -1.951122 -0.000003 1.579139 17 8 0 -2.871247 0.000004 -0.734869 18 1 0 -0.853720 -1.773803 -1.267626 19 1 0 -0.853718 1.773812 -1.267615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403235 0.000000 3 C 2.411739 1.391776 0.000000 4 C 2.792768 2.438543 1.421335 0.000000 5 C 2.429987 2.820906 2.438543 1.391776 0.000000 6 C 1.395215 2.429987 2.792768 2.411739 1.403235 7 H 4.145341 2.806084 2.166955 3.306955 4.501007 8 H 1.089462 2.158849 3.397102 3.882187 3.415948 9 H 2.165579 1.088331 2.158693 3.429740 3.909222 10 C 3.818304 2.557257 1.491917 2.455078 3.752937 11 C 4.279156 3.752937 2.455078 1.491917 2.557257 12 H 3.415019 3.909222 3.429740 2.158693 1.088331 13 H 2.157106 3.415948 3.882187 3.397102 2.158849 14 H 4.827984 4.501007 3.306955 2.166955 2.806084 15 S 4.908881 3.925421 2.582001 2.582001 3.925421 16 O 5.374128 4.467861 3.309202 3.309202 4.467861 17 O 6.079170 5.032593 3.698438 3.698438 5.032593 18 H 4.844952 4.372344 3.118827 2.164425 3.018262 19 H 4.303937 3.018262 2.164425 3.118827 4.372344 6 7 8 9 10 6 C 0.000000 7 H 4.827984 0.000000 8 H 2.157106 4.885729 0.000000 9 H 3.415019 2.716782 2.486757 0.000000 10 C 4.279156 1.108210 4.708550 2.813440 0.000000 11 C 3.818304 3.601530 5.367979 4.613258 2.674663 12 H 2.165579 5.414992 4.312712 4.997528 4.613258 13 H 1.089462 5.897254 2.484333 4.312712 5.367979 14 H 4.145341 4.390419 5.897254 5.414992 3.601530 15 S 4.908881 2.434831 5.927412 4.439326 1.782029 16 O 5.374128 2.773527 6.331282 4.925186 2.639356 17 O 6.079170 3.290551 7.092034 5.444581 2.650668 18 H 4.303937 4.316646 5.920232 5.222246 3.273838 19 H 4.844952 1.748689 5.122079 3.089102 1.108758 11 12 13 14 15 11 C 0.000000 12 H 2.813440 0.000000 13 H 4.708550 2.486757 0.000000 14 H 1.108210 2.716782 4.885729 0.000000 15 S 1.782029 4.439326 5.927412 2.434831 0.000000 16 O 2.639356 4.925186 6.331282 2.773527 1.445394 17 O 2.650668 5.444581 7.092034 3.290551 1.445998 18 H 1.108758 3.089102 5.122079 1.748689 2.433916 19 H 3.273838 5.222246 5.920232 4.316646 2.433916 16 17 18 19 16 O 0.000000 17 O 2.490234 0.000000 18 H 3.529126 2.738730 0.000000 19 H 3.529126 2.738729 3.547615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124579 0.6888472 0.6126184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019737841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.993316664178E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172261 0.000010383 -0.000705160 2 6 0.000134669 -0.000026453 -0.000102636 3 6 0.000094107 0.000005877 0.000447631 4 6 0.000094107 -0.000005880 0.000447639 5 6 0.000134669 0.000026453 -0.000102632 6 6 0.000172262 -0.000010379 -0.000705169 7 1 0.000015954 -0.000044641 0.000098937 8 1 0.000006994 -0.000003603 -0.000101029 9 1 0.000010856 -0.000002300 -0.000009289 10 6 0.000095361 0.000064502 0.000825275 11 6 0.000095361 -0.000064507 0.000825276 12 1 0.000010856 0.000002300 -0.000009288 13 1 0.000006994 0.000003604 -0.000101031 14 1 0.000015953 0.000044639 0.000098934 15 16 -0.000325531 -0.000000003 0.000124136 16 8 -0.001535024 0.000000005 -0.000224930 17 8 0.000768413 0.000000002 -0.001025041 18 1 0.000015869 -0.000046907 0.000109187 19 1 0.000015868 0.000046909 0.000109189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535024 RMS 0.000354501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011252015 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63043 # 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 3.129665 0.697623 -0.045285 2 6 0 1.924970 1.410349 -0.143524 3 6 0 0.724802 0.710595 -0.228652 4 6 0 0.724802 -0.710595 -0.228656 5 6 0 1.924968 -1.410351 -0.143532 6 6 0 3.129664 -0.697627 -0.045289 7 1 0 -0.708365 2.190393 0.442503 8 1 0 4.069757 1.242188 0.035951 9 1 0 1.931140 2.498667 -0.141613 10 6 0 -0.628208 1.338147 -0.261500 11 6 0 -0.628210 -1.338144 -0.261508 12 1 0 1.931137 -2.498669 -0.141627 13 1 0 4.069755 -1.242193 0.035944 14 1 0 -0.708367 -2.190395 0.442490 15 16 0 -1.729883 0.000001 0.151599 16 8 0 -1.967616 -0.000003 1.577345 17 8 0 -2.863467 0.000004 -0.746236 18 1 0 -0.851634 -1.783278 -1.252211 19 1 0 -0.851632 1.783287 -1.252200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403182 0.000000 3 C 2.411878 1.391871 0.000000 4 C 2.792860 2.438453 1.421190 0.000000 5 C 2.429917 2.820700 2.438453 1.391871 0.000000 6 C 1.395250 2.429917 2.792860 2.411878 1.403182 7 H 4.146899 2.808264 2.166615 3.304565 4.499248 8 H 1.089460 2.158842 3.397252 3.882281 3.415888 9 H 2.165526 1.088337 2.158710 3.429605 3.909023 10 C 3.818197 2.556922 1.491824 2.455414 3.753247 11 C 4.279337 3.753247 2.455414 1.491824 2.556922 12 H 3.414972 3.909023 3.429605 2.158710 1.088337 13 H 2.157141 3.415888 3.882281 3.397252 2.158842 14 H 4.827946 4.499248 3.304565 2.166615 2.808264 15 S 4.913313 3.928630 2.583606 2.583606 3.928630 16 O 5.394616 4.483605 3.318990 3.318990 4.483605 17 O 6.074177 5.028067 3.694389 3.694389 5.028067 18 H 4.843788 4.374697 3.122856 2.164132 3.012933 19 H 4.299539 3.012933 2.164132 3.122857 4.374697 6 7 8 9 10 6 C 0.000000 7 H 4.827946 0.000000 8 H 2.157141 4.888233 0.000000 9 H 3.414972 2.720884 2.486755 0.000000 10 C 4.279337 1.108318 4.708350 2.812729 0.000000 11 C 3.818197 3.598977 5.368192 4.613650 2.676291 12 H 2.165526 5.412530 4.312684 4.997336 4.613650 13 H 1.089460 5.897319 2.484382 4.312684 5.368192 14 H 4.146899 4.380788 5.897319 5.412530 3.598977 15 S 4.913313 2.434326 5.932304 4.442116 1.781846 16 O 5.394616 2.769732 6.353645 4.939481 2.639320 17 O 6.074177 3.294749 7.086919 5.440325 2.649901 18 H 4.299539 4.322343 5.918860 5.226119 3.282487 19 H 4.843788 1.748794 5.115876 3.080421 1.108853 11 12 13 14 15 11 C 0.000000 12 H 2.812729 0.000000 13 H 4.708350 2.486755 0.000000 14 H 1.108318 2.720884 4.888233 0.000000 15 S 1.781846 4.442116 5.932304 2.434326 0.000000 16 O 2.639320 4.939481 6.353645 2.769733 1.445431 17 O 2.649901 5.440325 7.086919 3.294749 1.446070 18 H 1.108853 3.080421 5.115876 1.748794 2.433534 19 H 3.282487 5.226119 5.918860 4.322343 2.433534 16 17 18 19 16 O 0.000000 17 O 2.490297 0.000000 18 H 3.525886 2.735612 0.000000 19 H 3.525886 2.735612 3.566565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136645 0.6878826 0.6116832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6466627298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.995119548304E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154650 0.000010281 -0.000671831 2 6 0.000123873 -0.000025860 -0.000099015 3 6 0.000089218 0.000006286 0.000425248 4 6 0.000089218 -0.000006287 0.000425235 5 6 0.000123874 0.000025860 -0.000099020 6 6 0.000154648 -0.000010278 -0.000671820 7 1 0.000015305 -0.000044391 0.000093852 8 1 0.000005131 -0.000003577 -0.000096113 9 1 0.000009964 -0.000002252 -0.000008940 10 6 0.000090018 0.000060662 0.000791202 11 6 0.000090018 -0.000060665 0.000791198 12 1 0.000009964 0.000002252 -0.000008942 13 1 0.000005130 0.000003577 -0.000096110 14 1 0.000015307 0.000044393 0.000093857 15 16 -0.000302182 0.000000004 0.000118717 16 8 -0.001457890 -0.000000002 -0.000232501 17 8 0.000753480 0.000000003 -0.000967671 18 1 0.000015137 -0.000044121 0.000106327 19 1 0.000015138 0.000044115 0.000106325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457890 RMS 0.000338016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011916562 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87473 # 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 3.132092 0.697640 -0.055310 2 6 0 1.926725 1.410249 -0.145022 3 6 0 0.725903 0.710525 -0.222310 4 6 0 0.725902 -0.710524 -0.222314 5 6 0 1.926724 -1.410251 -0.145031 6 6 0 3.132092 -0.697644 -0.055314 7 1 0 -0.705782 2.185439 0.461559 8 1 0 4.072748 1.242212 0.019054 9 1 0 1.932850 2.498574 -0.143224 10 6 0 -0.626729 1.338941 -0.249635 11 6 0 -0.626731 -1.338939 -0.249642 12 1 0 1.932847 -2.498576 -0.143238 13 1 0 4.072746 -1.242217 0.019047 14 1 0 -0.705785 -2.185440 0.461547 15 16 0 -1.731321 0.000001 0.152187 16 8 0 -1.984048 -0.000003 1.575391 17 8 0 -2.855486 0.000004 -0.757520 18 1 0 -0.849589 -1.792772 -1.236622 19 1 0 -0.849587 1.792780 -1.236612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403128 0.000000 3 C 2.412012 1.391963 0.000000 4 C 2.792950 2.438366 1.421049 0.000000 5 C 2.429849 2.820500 2.438366 1.391963 0.000000 6 C 1.395284 2.429849 2.792950 2.412012 1.403128 7 H 4.148491 2.810508 2.166281 3.302121 4.497446 8 H 1.089459 2.158835 3.397398 3.882371 3.415831 9 H 2.165473 1.088344 2.158725 3.429474 3.908830 10 C 3.818084 2.556591 1.491733 2.455741 3.753547 11 C 4.279506 3.753547 2.455742 1.491733 2.556591 12 H 3.414926 3.908830 3.429474 2.158725 1.088344 13 H 2.157175 3.415831 3.882371 3.397398 2.158835 14 H 4.827898 4.497446 3.302121 2.166281 2.810508 15 S 4.917575 3.931722 2.585158 2.585158 3.931722 16 O 5.414868 4.499198 3.328726 3.328726 4.499198 17 O 6.068846 5.023295 3.690208 3.690208 5.023295 18 H 4.842668 4.377083 3.126899 2.163852 3.007625 19 H 4.295180 3.007625 2.163851 3.126899 4.377083 6 7 8 9 10 6 C 0.000000 7 H 4.827898 0.000000 8 H 2.157175 4.890791 0.000000 9 H 3.414926 2.725104 2.486754 0.000000 10 C 4.279506 1.108424 4.708145 2.812030 0.000000 11 C 3.818084 3.596289 5.368392 4.614031 2.677880 12 H 2.165473 5.410003 4.312656 4.997150 4.614031 13 H 1.089459 5.897370 2.484428 4.312656 5.368392 14 H 4.148491 4.370879 5.897370 5.410003 3.596289 15 S 4.917575 2.433841 5.937004 4.444804 1.781669 16 O 5.414868 2.765998 6.375740 4.953647 2.639282 17 O 6.068846 3.299016 7.081424 5.435841 2.649162 18 H 4.295180 4.327893 5.917537 5.230023 3.291115 19 H 4.842668 1.748899 5.109716 3.071742 1.108945 11 12 13 14 15 11 C 0.000000 12 H 2.812030 0.000000 13 H 4.708145 2.486754 0.000000 14 H 1.108424 2.725104 4.890791 0.000000 15 S 1.781669 4.444804 5.937004 2.433841 0.000000 16 O 2.639282 4.953647 6.375740 2.765997 1.445469 17 O 2.649162 5.435841 7.081424 3.299016 1.446138 18 H 1.108945 3.071742 5.109716 1.748899 2.433161 19 H 3.291115 5.230022 5.917537 4.327893 2.433161 16 17 18 19 16 O 0.000000 17 O 2.490357 0.000000 18 H 3.522561 2.732619 0.000000 19 H 3.522561 2.732618 3.585552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148097 0.6869559 0.6107847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934672426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.996838493821E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138071 0.000010178 -0.000639191 2 6 0.000113592 -0.000025286 -0.000095346 3 6 0.000084452 0.000006682 0.000403455 4 6 0.000084451 -0.000006686 0.000403464 5 6 0.000113591 0.000025286 -0.000095343 6 6 0.000138072 -0.000010174 -0.000639201 7 1 0.000014662 -0.000044089 0.000088803 8 1 0.000003386 -0.000003550 -0.000091310 9 1 0.000009118 -0.000002206 -0.000008593 10 6 0.000084796 0.000056918 0.000757403 11 6 0.000084796 -0.000056924 0.000757407 12 1 0.000009118 0.000002206 -0.000008591 13 1 0.000003387 0.000003550 -0.000091312 14 1 0.000014661 0.000044088 0.000088799 15 16 -0.000280079 -0.000000004 0.000113326 16 8 -0.001382402 0.000000006 -0.000238867 17 8 0.000737394 0.000000001 -0.000911779 18 1 0.000014468 -0.000041332 0.000103437 19 1 0.000014466 0.000041335 0.000103438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382402 RMS 0.000321883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012634149 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11904 # 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 3.134385 0.697658 -0.065322 2 6 0 1.928410 1.410152 -0.146536 3 6 0 0.726988 0.710456 -0.215994 4 6 0 0.726987 -0.710456 -0.215998 5 6 0 1.928408 -1.410154 -0.146544 6 6 0 3.134384 -0.697661 -0.065326 7 1 0 -0.703194 2.180345 0.480688 8 1 0 4.075551 1.242234 0.002199 9 1 0 1.934488 2.498484 -0.144848 10 6 0 -0.625257 1.339715 -0.237715 11 6 0 -0.625259 -1.339713 -0.237722 12 1 0 1.934485 -2.498486 -0.144862 13 1 0 4.075550 -1.242239 0.002192 14 1 0 -0.703197 -2.180346 0.480675 15 16 0 -1.732699 0.000001 0.152775 16 8 0 -2.000415 -0.000003 1.573276 17 8 0 -2.847306 0.000004 -0.768718 18 1 0 -0.847582 -1.802278 -1.220861 19 1 0 -0.847580 1.802286 -1.220850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403076 0.000000 3 C 2.412142 1.392054 0.000000 4 C 2.793036 2.438282 1.420911 0.000000 5 C 2.429783 2.820306 2.438282 1.392054 0.000000 6 C 1.395318 2.429783 2.793036 2.412142 1.403076 7 H 4.150121 2.812818 2.165954 3.299623 4.495601 8 H 1.089457 2.158828 3.397540 3.882459 3.415774 9 H 2.165423 1.088350 2.158741 3.429346 3.908643 10 C 3.817967 2.556265 1.491645 2.456061 3.753838 11 C 4.279664 3.753838 2.456061 1.491645 2.556265 12 H 3.414882 3.908643 3.429346 2.158741 1.088350 13 H 2.157208 3.415774 3.882459 3.397540 2.158828 14 H 4.827842 4.495601 3.299623 2.165954 2.812818 15 S 4.921666 3.934696 2.586657 2.586657 3.934696 16 O 5.434879 4.514638 3.338408 3.338408 4.514638 17 O 6.063177 5.018275 3.685895 3.685895 5.018275 18 H 4.841592 4.379500 3.130952 2.163584 3.002339 19 H 4.290862 3.002339 2.163584 3.130952 4.379500 6 7 8 9 10 6 C 0.000000 7 H 4.827842 0.000000 8 H 2.157208 4.893405 0.000000 9 H 3.414882 2.729446 2.486753 0.000000 10 C 4.279664 1.108528 4.707936 2.811346 0.000000 11 C 3.817967 3.593465 5.368578 4.614400 2.679428 12 H 2.165423 5.407413 4.312630 4.996970 4.614400 13 H 1.089457 5.897409 2.484473 4.312630 5.368578 14 H 4.150121 4.360691 5.897409 5.407413 3.593465 15 S 4.921666 2.433373 5.941514 4.447388 1.781500 16 O 5.434879 2.762327 6.397563 4.967681 2.639241 17 O 6.063177 3.303349 7.075550 5.431130 2.648450 18 H 4.290862 4.333290 5.916264 5.233954 3.299716 19 H 4.841592 1.749002 5.103600 3.063066 1.109033 11 12 13 14 15 11 C 0.000000 12 H 2.811346 0.000000 13 H 4.707936 2.486753 0.000000 14 H 1.108528 2.729446 4.893405 0.000000 15 S 1.781500 4.447388 5.941514 2.433373 0.000000 16 O 2.639241 4.967680 6.397563 2.762327 1.445509 17 O 2.648450 5.431130 7.075550 3.303349 1.446202 18 H 1.109033 3.063066 5.103600 1.749002 2.432800 19 H 3.299716 5.233954 5.916264 4.333290 2.432800 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 3.519150 2.729752 0.000000 19 H 3.519150 2.729752 3.604565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158951 0.6860670 0.6099228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5423875833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.998475160411E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122544 0.000010003 -0.000607260 2 6 0.000103753 -0.000024731 -0.000091626 3 6 0.000079858 0.000007152 0.000382303 4 6 0.000079858 -0.000007154 0.000382291 5 6 0.000103754 0.000024732 -0.000091631 6 6 0.000122543 -0.000010000 -0.000607249 7 1 0.000014018 -0.000043729 0.000083769 8 1 0.000001758 -0.000003524 -0.000086628 9 1 0.000008317 -0.000002163 -0.000008239 10 6 0.000079689 0.000053247 0.000723896 11 6 0.000079689 -0.000053250 0.000723894 12 1 0.000008317 0.000002163 -0.000008240 13 1 0.000001758 0.000003525 -0.000086625 14 1 0.000014019 0.000043730 0.000083774 15 16 -0.000259135 0.000000005 0.000107988 16 8 -0.001308555 -0.000000002 -0.000244124 17 8 0.000720198 0.000000002 -0.000857337 18 1 0.000013809 -0.000038572 0.000100523 19 1 0.000013810 0.000038567 0.000100521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308555 RMS 0.000306092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013415435 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36334 # 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 3.136543 0.697674 -0.075319 2 6 0 1.930022 1.410059 -0.148064 3 6 0 0.728056 0.710389 -0.209702 4 6 0 0.728055 -0.710389 -0.209706 5 6 0 1.930020 -1.410060 -0.148072 6 6 0 3.136543 -0.697678 -0.075323 7 1 0 -0.700602 2.175110 0.499881 8 1 0 4.078169 1.242256 -0.014616 9 1 0 1.936054 2.498397 -0.146484 10 6 0 -0.623794 1.340467 -0.225742 11 6 0 -0.623796 -1.340465 -0.225750 12 1 0 1.936051 -2.498399 -0.146499 13 1 0 4.078168 -1.242260 -0.014623 14 1 0 -0.700605 -2.175112 0.499869 15 16 0 -1.734018 0.000001 0.153362 16 8 0 -2.016713 -0.000003 1.571000 17 8 0 -2.838928 0.000004 -0.779828 18 1 0 -0.845614 -1.811793 -1.204928 19 1 0 -0.845612 1.811801 -1.204918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403024 0.000000 3 C 2.412267 1.392142 0.000000 4 C 2.793120 2.438201 1.420778 0.000000 5 C 2.429719 2.820119 2.438201 1.392142 0.000000 6 C 1.395352 2.429719 2.793120 2.412267 1.403024 7 H 4.151790 2.815194 2.165636 3.297071 4.493714 8 H 1.089455 2.158820 3.397676 3.882544 3.415719 9 H 2.165373 1.088356 2.158756 3.429223 3.908463 10 C 3.817846 2.555945 1.491560 2.456371 3.754118 11 C 4.279812 3.754118 2.456371 1.491560 2.555945 12 H 3.414840 3.908463 3.429223 2.158756 1.088356 13 H 2.157241 3.415719 3.882544 3.397676 2.158820 14 H 4.827779 4.493714 3.297071 2.165636 2.815194 15 S 4.925587 3.937551 2.588102 2.588102 3.937551 16 O 5.454647 4.529920 3.348031 3.348031 4.529920 17 O 6.057172 5.013010 3.681449 3.681449 5.013010 18 H 4.840560 4.381946 3.135014 2.163329 2.997079 19 H 4.286587 2.997079 2.163329 3.135014 4.381946 6 7 8 9 10 6 C 0.000000 7 H 4.827779 0.000000 8 H 2.157241 4.896078 0.000000 9 H 3.414840 2.733909 2.486753 0.000000 10 C 4.279812 1.108629 4.707726 2.810678 0.000000 11 C 3.817846 3.590502 5.368752 4.614756 2.680931 12 H 2.165373 5.404760 4.312605 4.996796 4.614756 13 H 1.089455 5.897438 2.484516 4.312605 5.368752 14 H 4.151789 4.350222 5.897438 5.404760 3.590502 15 S 4.925587 2.432925 5.945833 4.449868 1.781338 16 O 5.454647 2.758725 6.419111 4.981579 2.639198 17 O 6.057172 3.307746 7.069298 5.426191 2.647767 18 H 4.286587 4.338525 5.915040 5.237912 3.308285 19 H 4.840560 1.749103 5.097531 3.054400 1.109119 11 12 13 14 15 11 C 0.000000 12 H 2.810678 0.000000 13 H 4.707726 2.486753 0.000000 14 H 1.108629 2.733909 4.896078 0.000000 15 S 1.781338 4.449868 5.945833 2.432925 0.000000 16 O 2.639198 4.981579 6.419111 2.758724 1.445550 17 O 2.647767 5.426191 7.069298 3.307746 1.446261 18 H 1.109119 3.054400 5.097531 1.749103 2.432449 19 H 3.308285 5.237912 5.915040 4.338525 2.432449 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 3.515655 2.727017 0.000000 19 H 3.515656 2.727017 3.623594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169223 0.6852157 0.6090973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934226647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100003116549 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107934 0.000009924 -0.000575995 2 6 0.000094524 -0.000024200 -0.000087846 3 6 0.000075357 0.000007503 0.000361697 4 6 0.000075356 -0.000007507 0.000361709 5 6 0.000094524 0.000024200 -0.000087842 6 6 0.000107936 -0.000009920 -0.000576007 7 1 0.000013378 -0.000043314 0.000078780 8 1 0.000000243 -0.000003498 -0.000082057 9 1 0.000007557 -0.000002121 -0.000007885 10 6 0.000074719 0.000049714 0.000690669 11 6 0.000074718 -0.000049720 0.000690673 12 1 0.000007557 0.000002121 -0.000007883 13 1 0.000000243 0.000003499 -0.000082059 14 1 0.000013377 0.000043312 0.000078776 15 16 -0.000239412 -0.000000005 0.000102733 16 8 -0.001236322 0.000000007 -0.000248268 17 8 0.000701952 0.000000001 -0.000804344 18 1 0.000013180 -0.000035810 0.000097573 19 1 0.000013178 0.000035813 0.000097574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236322 RMS 0.000290636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014258221 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60764 # 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 3.138567 0.697691 -0.085303 2 6 0 1.931562 1.409969 -0.149605 3 6 0 0.729106 0.710325 -0.203433 4 6 0 0.729105 -0.710324 -0.203437 5 6 0 1.931561 -1.409970 -0.149613 6 6 0 3.138566 -0.697694 -0.085307 7 1 0 -0.698007 2.169734 0.519134 8 1 0 4.080602 1.242276 -0.031391 9 1 0 1.937548 2.498313 -0.148133 10 6 0 -0.622339 1.341195 -0.213719 11 6 0 -0.622341 -1.341193 -0.213726 12 1 0 1.937545 -2.498315 -0.148147 13 1 0 4.080601 -1.242281 -0.031398 14 1 0 -0.698009 -2.169736 0.519122 15 16 0 -1.735278 0.000001 0.153947 16 8 0 -2.032940 -0.000003 1.568562 17 8 0 -2.830354 0.000004 -0.790848 18 1 0 -0.843682 -1.821311 -1.188827 19 1 0 -0.843680 1.821319 -1.188817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402974 0.000000 3 C 2.412388 1.392229 0.000000 4 C 2.793201 2.438123 1.420649 0.000000 5 C 2.429658 2.819939 2.438123 1.392229 0.000000 6 C 1.395385 2.429658 2.793201 2.412388 1.402974 7 H 4.153499 2.817639 2.165325 3.294464 4.491785 8 H 1.089454 2.158812 3.397808 3.882626 3.415665 9 H 2.165326 1.088362 2.158771 3.429103 3.908289 10 C 3.817723 2.555632 1.491478 2.456673 3.754388 11 C 4.279950 3.754388 2.456673 1.491478 2.555632 12 H 3.414800 3.908289 3.429103 2.158771 1.088362 13 H 2.157272 3.415665 3.882626 3.397808 2.158812 14 H 4.827710 4.491785 3.294464 2.165325 2.817639 15 S 4.929338 3.940288 2.589492 2.589492 3.940288 16 O 5.474169 4.545041 3.357593 3.357593 4.545041 17 O 6.050833 5.007499 3.676869 3.676869 5.007499 18 H 4.839571 4.384419 3.139083 2.163087 2.991846 19 H 4.282356 2.991846 2.163087 3.139083 4.384419 6 7 8 9 10 6 C 0.000000 7 H 4.827710 0.000000 8 H 2.157272 4.898812 0.000000 9 H 3.414800 2.738496 2.486753 0.000000 10 C 4.279950 1.108727 4.707514 2.810026 0.000000 11 C 3.817723 3.587397 5.368914 4.615100 2.682388 12 H 2.165326 5.402044 4.312580 4.996628 4.615100 13 H 1.089454 5.897459 2.484557 4.312580 5.368914 14 H 4.153499 4.339470 5.897459 5.402044 3.587397 15 S 4.929338 2.432496 5.949963 4.452243 1.781183 16 O 5.474169 2.755196 6.440381 4.995338 2.639153 17 O 6.050833 3.312203 7.062672 5.421026 2.647112 18 H 4.282356 4.343592 5.913865 5.241893 3.316816 19 H 4.839571 1.749203 5.091511 3.045747 1.109201 11 12 13 14 15 11 C 0.000000 12 H 2.810026 0.000000 13 H 4.707514 2.486753 0.000000 14 H 1.108727 2.738496 4.898812 0.000000 15 S 1.781183 4.452243 5.949963 2.432496 0.000000 16 O 2.639153 4.995338 6.440381 2.755196 1.445593 17 O 2.647112 5.421026 7.062672 3.312203 1.446316 18 H 1.109201 3.045747 5.091511 1.749203 2.432110 19 H 3.316817 5.241893 5.913865 4.343592 2.432110 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 3.512078 2.724415 0.000000 19 H 3.512078 2.724415 3.642629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178928 0.6844020 0.6083081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465727552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100150808156 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094309 0.000009781 -0.000545415 2 6 0.000085723 -0.000023688 -0.000084036 3 6 0.000071016 0.000007918 0.000341691 4 6 0.000071017 -0.000007920 0.000341686 5 6 0.000085724 0.000023689 -0.000084039 6 6 0.000094308 -0.000009779 -0.000545410 7 1 0.000012740 -0.000042840 0.000073817 8 1 -0.000001168 -0.000003475 -0.000077591 9 1 0.000006841 -0.000002080 -0.000007528 10 6 0.000069861 0.000046271 0.000657741 11 6 0.000069862 -0.000046275 0.000657739 12 1 0.000006841 0.000002080 -0.000007529 13 1 -0.000001168 0.000003475 -0.000077590 14 1 0.000012740 0.000042839 0.000073819 15 16 -0.000220762 0.000000004 0.000097533 16 8 -0.001165704 0.000000000 -0.000251303 17 8 0.000682654 0.000000000 -0.000752786 18 1 0.000012583 -0.000033078 0.000094599 19 1 0.000012584 0.000033076 0.000094599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165704 RMS 0.000275503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015175336 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85195 # 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 3.140456 0.697707 -0.095271 2 6 0 1.933030 1.409882 -0.151158 3 6 0 0.730138 0.710262 -0.197187 4 6 0 0.730138 -0.710262 -0.197191 5 6 0 1.933028 -1.409884 -0.151167 6 6 0 3.140456 -0.697710 -0.095275 7 1 0 -0.695410 2.164217 0.538441 8 1 0 4.082851 1.242296 -0.048127 9 1 0 1.938969 2.498233 -0.149792 10 6 0 -0.620894 1.341899 -0.201646 11 6 0 -0.620895 -1.341897 -0.201654 12 1 0 1.938966 -2.498234 -0.149806 13 1 0 4.082850 -1.242300 -0.048134 14 1 0 -0.695413 -2.164219 0.538428 15 16 0 -1.736479 0.000001 0.154531 16 8 0 -2.049093 -0.000003 1.565961 17 8 0 -2.821585 0.000004 -0.801776 18 1 0 -0.841787 -1.830826 -1.172559 19 1 0 -0.841785 1.830834 -1.172548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402924 0.000000 3 C 2.412504 1.392312 0.000000 4 C 2.793278 2.438048 1.420524 0.000000 5 C 2.429598 2.819766 2.438048 1.392312 0.000000 6 C 1.395418 2.429598 2.793278 2.412504 1.402924 7 H 4.155251 2.820153 2.165022 3.291803 4.489815 8 H 1.089453 2.158804 3.397935 3.882704 3.415613 9 H 2.165280 1.088368 2.158786 3.428988 3.908121 10 C 3.817598 2.555327 1.491400 2.456964 3.754647 11 C 4.280078 3.754647 2.456964 1.491400 2.555327 12 H 3.414761 3.908121 3.428988 2.158786 1.088368 13 H 2.157303 3.415613 3.882704 3.397935 2.158804 14 H 4.827638 4.489815 3.291803 2.165022 2.820153 15 S 4.932919 3.942906 2.590826 2.590826 3.942906 16 O 5.493443 4.559997 3.367090 3.367090 4.559997 17 O 6.044160 5.001741 3.672156 3.672156 5.001741 18 H 4.838625 4.386919 3.143156 2.162857 2.986642 19 H 4.278171 2.986642 2.162857 3.143156 4.386919 6 7 8 9 10 6 C 0.000000 7 H 4.827638 0.000000 8 H 2.157303 4.901610 0.000000 9 H 3.414761 2.743207 2.486754 0.000000 10 C 4.280078 1.108823 4.707303 2.809394 0.000000 11 C 3.817598 3.584150 5.369065 4.615430 2.683797 12 H 2.165280 5.399266 4.312557 4.996467 4.615430 13 H 1.089453 5.897474 2.484596 4.312557 5.369065 14 H 4.155251 4.328436 5.897474 5.399266 3.584150 15 S 4.932919 2.432086 5.953904 4.454514 1.781035 16 O 5.493443 2.751746 6.461372 5.008955 2.639108 17 O 6.044160 3.316718 7.055672 5.415635 2.646484 18 H 4.278171 4.348484 5.912739 5.245895 3.325305 19 H 4.838625 1.749301 5.085542 3.037111 1.109279 11 12 13 14 15 11 C 0.000000 12 H 2.809394 0.000000 13 H 4.707303 2.486754 0.000000 14 H 1.108823 2.743207 4.901610 0.000000 15 S 1.781035 4.454514 5.953904 2.432086 0.000000 16 O 2.639108 5.008955 6.461372 2.751746 1.445636 17 O 2.646484 5.415635 7.055672 3.316718 1.446367 18 H 1.109279 3.037111 5.085542 1.749301 2.431782 19 H 3.325305 5.245895 5.912739 4.348484 2.431782 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 3.508417 2.721951 0.000000 19 H 3.508417 2.721951 3.661660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188082 0.6836256 0.6075552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018373194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100290743350 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081585 0.000009659 -0.000515472 2 6 0.000077428 -0.000023199 -0.000080198 3 6 0.000066808 0.000008298 0.000322211 4 6 0.000066808 -0.000008300 0.000322217 5 6 0.000077427 0.000023199 -0.000080195 6 6 0.000081586 -0.000009656 -0.000515478 7 1 0.000012106 -0.000042308 0.000068898 8 1 -0.000002475 -0.000003452 -0.000073224 9 1 0.000006166 -0.000002041 -0.000007170 10 6 0.000065131 0.000042954 0.000625102 11 6 0.000065131 -0.000042958 0.000625103 12 1 0.000006166 0.000002041 -0.000007168 13 1 -0.000002475 0.000003452 -0.000073225 14 1 0.000012105 0.000042307 0.000068897 15 16 -0.000203213 -0.000000004 0.000092407 16 8 -0.001096673 0.000000004 -0.000253253 17 8 0.000662357 0.000000003 -0.000702643 18 1 0.000012017 -0.000030361 0.000091595 19 1 0.000012016 0.000030362 0.000091596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096673 RMS 0.000260686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016174539 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09625 # 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 3.142212 0.697723 -0.105226 2 6 0 1.934423 1.409799 -0.152724 3 6 0 0.731152 0.710202 -0.190963 4 6 0 0.731151 -0.710202 -0.190967 5 6 0 1.934422 -1.409801 -0.152732 6 6 0 3.142211 -0.697726 -0.105230 7 1 0 -0.692813 2.158558 0.557794 8 1 0 4.084917 1.242314 -0.064825 9 1 0 1.940318 2.498156 -0.151461 10 6 0 -0.619457 1.342578 -0.189527 11 6 0 -0.619458 -1.342576 -0.189535 12 1 0 1.940315 -2.498157 -0.151475 13 1 0 4.084915 -1.242319 -0.064832 14 1 0 -0.692815 -2.158560 0.557782 15 16 0 -1.737621 0.000001 0.155112 16 8 0 -2.065168 -0.000003 1.563199 17 8 0 -2.812621 0.000004 -0.812610 18 1 0 -0.839927 -1.840334 -1.156126 19 1 0 -0.839925 1.840341 -1.156115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402876 0.000000 3 C 2.412616 1.392393 0.000000 4 C 2.793352 2.437977 1.420404 0.000000 5 C 2.429541 2.819600 2.437977 1.392393 0.000000 6 C 1.395449 2.429541 2.793352 2.412616 1.402876 7 H 4.157048 2.822737 2.164728 3.289088 4.487805 8 H 1.089451 2.158796 3.398057 3.882779 3.415563 9 H 2.165235 1.088373 2.158800 3.428878 3.907961 10 C 3.817473 2.555030 1.491324 2.457245 3.754895 11 C 4.280198 3.754895 2.457245 1.491324 2.555030 12 H 3.414725 3.907961 3.428878 2.158800 1.088373 13 H 2.157333 3.415563 3.882779 3.398057 2.158796 14 H 4.827563 4.487805 3.289088 2.164728 2.822737 15 S 4.936331 3.945403 2.592103 2.592103 3.945403 16 O 5.512465 4.574786 3.376519 3.376519 4.574786 17 O 6.037155 4.995739 3.667309 3.667309 4.995739 18 H 4.837722 4.389442 3.147231 2.162641 2.981471 19 H 4.274033 2.981471 2.162641 3.147231 4.389442 6 7 8 9 10 6 C 0.000000 7 H 4.827563 0.000000 8 H 2.157333 4.904473 0.000000 9 H 3.414725 2.748044 2.486755 0.000000 10 C 4.280198 1.108915 4.707094 2.808782 0.000000 11 C 3.817473 3.580757 5.369205 4.615748 2.685155 12 H 2.165235 5.396426 4.312534 4.996313 4.615748 13 H 1.089451 5.897483 2.484633 4.312534 5.369205 14 H 4.157048 4.317118 5.897483 5.396426 3.580757 15 S 4.936331 2.431696 5.957656 4.456680 1.780894 16 O 5.512465 2.748378 6.482080 5.022427 2.639063 17 O 6.037155 3.321287 7.048301 5.410019 2.645885 18 H 4.274033 4.353194 5.911662 5.249915 3.333744 19 H 4.837722 1.749396 5.079628 3.028498 1.109354 11 12 13 14 15 11 C 0.000000 12 H 2.808782 0.000000 13 H 4.707094 2.486755 0.000000 14 H 1.108915 2.748044 4.904473 0.000000 15 S 1.780894 4.456680 5.957656 2.431696 0.000000 16 O 2.639063 5.022427 6.482080 2.748379 1.445681 17 O 2.645885 5.410019 7.048301 3.321287 1.446413 18 H 1.109354 3.028498 5.079628 1.749396 2.431467 19 H 3.333744 5.249915 5.911662 4.353194 2.431467 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 3.504676 2.719627 0.000000 19 H 3.504676 2.719627 3.680675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196700 0.6828866 0.6068384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592150760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100423069552 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069749 0.000009534 -0.000486167 2 6 0.000069606 -0.000022731 -0.000076326 3 6 0.000062743 0.000008668 0.000303262 4 6 0.000062743 -0.000008670 0.000303257 5 6 0.000069606 0.000022732 -0.000076329 6 6 0.000069748 -0.000009532 -0.000486162 7 1 0.000011474 -0.000041717 0.000064018 8 1 -0.000003683 -0.000003430 -0.000068959 9 1 0.000005531 -0.000002004 -0.000006809 10 6 0.000060519 0.000039762 0.000592758 11 6 0.000060519 -0.000039765 0.000592757 12 1 0.000005531 0.000002004 -0.000006810 13 1 -0.000003683 0.000003430 -0.000068958 14 1 0.000011474 0.000041718 0.000064020 15 16 -0.000186728 0.000000004 0.000087357 16 8 -0.001029208 -0.000000001 -0.000254147 17 8 0.000641102 0.000000000 -0.000653885 18 1 0.000011478 -0.000027670 0.000088563 19 1 0.000011479 0.000027668 0.000088562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029208 RMS 0.000246172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017268963 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34056 # 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 3.143834 0.697739 -0.115166 2 6 0 1.935744 1.409720 -0.154301 3 6 0 0.732147 0.710145 -0.184759 4 6 0 0.732146 -0.710145 -0.184763 5 6 0 1.935742 -1.409721 -0.154309 6 6 0 3.143833 -0.697742 -0.115170 7 1 0 -0.690217 2.152758 0.577188 8 1 0 4.086800 1.242332 -0.081484 9 1 0 1.941593 2.498082 -0.153139 10 6 0 -0.618029 1.343231 -0.177363 11 6 0 -0.618031 -1.343229 -0.177371 12 1 0 1.941590 -2.498083 -0.153154 13 1 0 4.086798 -1.242336 -0.081491 14 1 0 -0.690219 -2.152760 0.577175 15 16 0 -1.738704 0.000001 0.155692 16 8 0 -2.081163 -0.000003 1.560273 17 8 0 -2.803465 0.000004 -0.823347 18 1 0 -0.838102 -1.849829 -1.139530 19 1 0 -0.838100 1.849836 -1.139519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402829 0.000000 3 C 2.412722 1.392472 0.000000 4 C 2.793423 2.437909 1.420289 0.000000 5 C 2.429486 2.819441 2.437909 1.392472 0.000000 6 C 1.395480 2.429486 2.793423 2.412722 1.402829 7 H 4.158891 2.825393 2.164443 3.286319 4.485755 8 H 1.089450 2.158787 3.398173 3.882851 3.415514 9 H 2.165193 1.088378 2.158814 3.428772 3.907807 10 C 3.817348 2.554743 1.491251 2.457515 3.755133 11 C 4.280309 3.755133 2.457515 1.491251 2.554743 12 H 3.414690 3.907807 3.428772 2.158814 1.088378 13 H 2.157361 3.415514 3.882851 3.398173 2.158787 14 H 4.827488 4.485755 3.286319 2.164443 2.825393 15 S 4.939573 3.947780 2.593322 2.593322 3.947780 16 O 5.531232 4.589403 3.385877 3.385877 4.589403 17 O 6.029819 4.989491 3.662329 3.662329 4.989491 18 H 4.836862 4.391987 3.151307 2.162438 2.976334 19 H 4.269944 2.976334 2.162438 3.151307 4.391987 6 7 8 9 10 6 C 0.000000 7 H 4.827488 0.000000 8 H 2.157361 4.907404 0.000000 9 H 3.414690 2.753007 2.486756 0.000000 10 C 4.280309 1.109005 4.706888 2.808190 0.000000 11 C 3.817348 3.577218 5.369334 4.616051 2.686460 12 H 2.165193 5.393526 4.312513 4.996165 4.616051 13 H 1.089450 5.897490 2.484668 4.312513 5.369334 14 H 4.158891 4.305518 5.897490 5.393526 3.577218 15 S 4.939573 2.431326 5.961219 4.458741 1.780760 16 O 5.531232 2.745099 6.502502 5.035750 2.639018 17 O 6.029819 3.325908 7.040561 5.404179 2.645313 18 H 4.269944 4.357716 5.910632 5.253950 3.342129 19 H 4.836862 1.749490 5.073769 3.019910 1.109425 11 12 13 14 15 11 C 0.000000 12 H 2.808190 0.000000 13 H 4.706888 2.486756 0.000000 14 H 1.109005 2.753007 4.907404 0.000000 15 S 1.780760 4.458741 5.961219 2.431326 0.000000 16 O 2.639018 5.035750 6.502502 2.745099 1.445727 17 O 2.645313 5.404179 7.040561 3.325908 1.446456 18 H 1.109425 3.019910 5.073769 1.749490 2.431163 19 H 3.342129 5.253950 5.910632 4.357716 2.431163 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 3.500856 2.717445 0.000000 19 H 3.500856 2.717445 3.699665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204795 0.6821848 0.6061576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187051449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100547928922 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058780 0.000009391 -0.000457454 2 6 0.000062228 -0.000022287 -0.000072439 3 6 0.000058832 0.000009049 0.000284797 4 6 0.000058832 -0.000009051 0.000284806 5 6 0.000062227 0.000022287 -0.000072434 6 6 0.000058781 -0.000009388 -0.000457461 7 1 0.000010848 -0.000041070 0.000059184 8 1 -0.000004795 -0.000003408 -0.000064790 9 1 0.000004935 -0.000001968 -0.000006451 10 6 0.000056022 0.000036689 0.000560704 11 6 0.000056022 -0.000036693 0.000560705 12 1 0.000004935 0.000001969 -0.000006449 13 1 -0.000004795 0.000003409 -0.000064792 14 1 0.000010847 0.000041068 0.000059181 15 16 -0.000171271 -0.000000005 0.000082381 16 8 -0.000963282 0.000000004 -0.000254010 17 8 0.000618922 0.000000003 -0.000606481 18 1 0.000010967 -0.000025003 0.000085500 19 1 0.000010965 0.000025005 0.000085502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963282 RMS 0.000231951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018480120 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58486 # 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 3.145322 0.697754 -0.125092 2 6 0 1.936990 1.409644 -0.155887 3 6 0 0.733123 0.710090 -0.178575 4 6 0 0.733122 -0.710089 -0.178580 5 6 0 1.936988 -1.409645 -0.155895 6 6 0 3.145321 -0.697757 -0.125096 7 1 0 -0.687623 2.146815 0.596616 8 1 0 4.088501 1.242349 -0.098107 9 1 0 1.942795 2.498011 -0.154826 10 6 0 -0.616612 1.343856 -0.165156 11 6 0 -0.616613 -1.343854 -0.165164 12 1 0 1.942792 -2.498012 -0.154840 13 1 0 4.088500 -1.242353 -0.098114 14 1 0 -0.687626 -2.146818 0.596603 15 16 0 -1.739728 0.000001 0.156269 16 8 0 -2.097075 -0.000003 1.557185 17 8 0 -2.794118 0.000004 -0.833986 18 1 0 -0.836310 -1.859306 -1.122774 19 1 0 -0.836308 1.859313 -1.122764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402784 0.000000 3 C 2.412824 1.392547 0.000000 4 C 2.793491 2.437844 1.420179 0.000000 5 C 2.429434 2.819289 2.437844 1.392547 0.000000 6 C 1.395510 2.429434 2.793491 2.412824 1.402784 7 H 4.160783 2.828122 2.164168 3.283496 4.483667 8 H 1.089449 2.158779 3.398285 3.882919 3.415468 9 H 2.165152 1.088383 2.158827 3.428670 3.907661 10 C 3.817224 2.554465 1.491182 2.457774 3.755360 11 C 4.280412 3.755360 2.457774 1.491182 2.554465 12 H 3.414657 3.907661 3.428670 2.158827 1.088383 13 H 2.157388 3.415468 3.882919 3.398285 2.158779 14 H 4.827414 4.483667 3.283497 2.164168 2.828122 15 S 4.942645 3.950037 2.594482 2.594482 3.950037 16 O 5.549743 4.603846 3.395161 3.395161 4.603846 17 O 6.022154 4.982999 3.657214 3.657214 4.982999 18 H 4.836044 4.394553 3.155380 2.162248 2.971234 19 H 4.265905 2.971234 2.162249 3.155380 4.394553 6 7 8 9 10 6 C 0.000000 7 H 4.827413 0.000000 8 H 2.157388 4.910404 0.000000 9 H 3.414657 2.758097 2.486757 0.000000 10 C 4.280412 1.109091 4.706685 2.807622 0.000000 11 C 3.817224 3.573531 5.369455 4.616341 2.687710 12 H 2.165152 5.390565 4.312492 4.996023 4.616341 13 H 1.089449 5.897496 2.484702 4.312492 5.369455 14 H 4.160783 4.293634 5.897496 5.390565 3.573531 15 S 4.942645 2.430976 5.964595 4.460696 1.780632 16 O 5.549743 2.741911 6.522636 5.048921 2.638975 17 O 6.022154 3.330577 7.032453 5.398114 2.644770 18 H 4.265905 4.362043 5.909650 5.257999 3.350454 19 H 4.836044 1.749580 5.067969 3.011353 1.109493 11 12 13 14 15 11 C 0.000000 12 H 2.807622 0.000000 13 H 4.706685 2.486757 0.000000 14 H 1.109091 2.758097 4.910404 0.000000 15 S 1.780632 4.460696 5.964595 2.430976 0.000000 16 O 2.638975 5.048921 6.522636 2.741911 1.445774 17 O 2.644770 5.398115 7.032453 3.330577 1.446494 18 H 1.109493 3.011353 5.067969 1.749580 2.430871 19 H 3.350454 5.257999 5.909651 4.362043 2.430871 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 3.496958 2.715409 0.000000 19 H 3.496958 2.715409 3.718619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212382 0.6815201 0.6055127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803068468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100665458074 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048614 0.000009300 -0.000429343 2 6 0.000055359 -0.000021866 -0.000068520 3 6 0.000055041 0.000009366 0.000266824 4 6 0.000055041 -0.000009366 0.000266811 5 6 0.000055360 0.000021866 -0.000068529 6 6 0.000048614 -0.000009298 -0.000429336 7 1 0.000010224 -0.000040359 0.000054391 8 1 -0.000005815 -0.000003388 -0.000060715 9 1 0.000004380 -0.000001935 -0.000006088 10 6 0.000051648 0.000033764 0.000528937 11 6 0.000051648 -0.000033766 0.000528935 12 1 0.000004379 0.000001935 -0.000006092 13 1 -0.000005816 0.000003388 -0.000060714 14 1 0.000010226 0.000040362 0.000054397 15 16 -0.000156816 0.000000005 0.000077491 16 8 -0.000898871 -0.000000002 -0.000252835 17 8 0.000595828 0.000000000 -0.000560432 18 1 0.000010477 -0.000022368 0.000082409 19 1 0.000010479 0.000022362 0.000082406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898871 RMS 0.000218012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019807048 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82917 # 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 3.146677 0.697768 -0.135003 2 6 0 1.938161 1.409572 -0.157483 3 6 0 0.734078 0.710037 -0.172410 4 6 0 0.734077 -0.710037 -0.172414 5 6 0 1.938159 -1.409573 -0.157491 6 6 0 3.146676 -0.697771 -0.135007 7 1 0 -0.685034 2.140732 0.616071 8 1 0 4.090022 1.242364 -0.114693 9 1 0 1.943922 2.497944 -0.156520 10 6 0 -0.615204 1.344453 -0.152909 11 6 0 -0.615206 -1.344451 -0.152916 12 1 0 1.943919 -2.497945 -0.156535 13 1 0 4.090020 -1.242369 -0.114700 14 1 0 -0.685036 -2.140735 0.616059 15 16 0 -1.740693 0.000001 0.156844 16 8 0 -2.112901 -0.000003 1.553933 17 8 0 -2.784581 0.000004 -0.844525 18 1 0 -0.834551 -1.868759 -1.105861 19 1 0 -0.834549 1.868766 -1.105851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402741 0.000000 3 C 2.412920 1.392619 0.000000 4 C 2.793555 2.437782 1.420074 0.000000 5 C 2.429384 2.819145 2.437782 1.392619 0.000000 6 C 1.395539 2.429384 2.793555 2.412920 1.402741 7 H 4.162724 2.830924 2.163902 3.280620 4.481541 8 H 1.089448 2.158771 3.398391 3.882984 3.415423 9 H 2.165113 1.088388 2.158839 3.428574 3.907521 10 C 3.817103 2.554199 1.491116 2.458021 3.755575 11 C 4.280507 3.755575 2.458021 1.491116 2.554199 12 H 3.414626 3.907521 3.428574 2.158839 1.088388 13 H 2.157415 3.415423 3.882984 3.398391 2.158771 14 H 4.827341 4.481541 3.280620 2.163902 2.830924 15 S 4.945548 3.952172 2.595584 2.595584 3.952172 16 O 5.567994 4.618111 3.404366 3.404367 4.618111 17 O 6.014161 4.976264 3.651965 3.651965 4.976264 18 H 4.835267 4.397136 3.159449 2.162072 2.966172 19 H 4.261918 2.966172 2.162072 3.159449 4.397136 6 7 8 9 10 6 C 0.000000 7 H 4.827341 0.000000 8 H 2.157415 4.913475 0.000000 9 H 3.414626 2.763315 2.486759 0.000000 10 C 4.280507 1.109174 4.706488 2.807077 0.000000 11 C 3.817103 3.569695 5.369566 4.616617 2.688904 12 H 2.165113 5.387545 4.312473 4.995889 4.616617 13 H 1.089448 5.897503 2.484733 4.312473 5.369566 14 H 4.162724 4.281467 5.897502 5.387545 3.569695 15 S 4.945548 2.430646 5.967783 4.462546 1.780512 16 O 5.567994 2.738821 6.542480 5.061937 2.638933 17 O 6.014160 3.335290 7.023979 5.391828 2.644253 18 H 4.261918 4.366169 5.908716 5.262059 3.358715 19 H 4.835267 1.749667 5.062229 3.002831 1.109556 11 12 13 14 15 11 C 0.000000 12 H 2.807077 0.000000 13 H 4.706488 2.486759 0.000000 14 H 1.109174 2.763315 4.913475 0.000000 15 S 1.780512 4.462546 5.967783 2.430646 0.000000 16 O 2.638933 5.061937 6.542480 2.738821 1.445821 17 O 2.644253 5.391827 7.023979 3.335290 1.446527 18 H 1.109556 3.002831 5.062229 1.749667 2.430593 19 H 3.358714 5.262058 5.908715 4.366168 2.430593 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 3.492984 2.713520 0.000000 19 H 3.492984 2.713520 3.737526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219474 0.6808923 0.6049036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440182633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100775787853 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039258 0.000009196 -0.000401776 2 6 0.000048928 -0.000021463 -0.000064608 3 6 0.000051398 0.000009678 0.000249279 4 6 0.000051399 -0.000009681 0.000249290 5 6 0.000048927 0.000021463 -0.000064595 6 6 0.000039259 -0.000009193 -0.000401779 7 1 0.000009608 -0.000039596 0.000049658 8 1 -0.000006746 -0.000003369 -0.000056728 9 1 0.000003860 -0.000001903 -0.000005735 10 6 0.000047387 0.000030972 0.000497451 11 6 0.000047387 -0.000030977 0.000497452 12 1 0.000003860 0.000001903 -0.000005729 13 1 -0.000006746 0.000003370 -0.000056727 14 1 0.000009606 0.000039591 0.000049650 15 16 -0.000143321 -0.000000006 0.000072675 16 8 -0.000835942 0.000000003 -0.000250660 17 8 0.000571853 0.000000004 -0.000515686 18 1 0.000010015 -0.000019754 0.000079282 19 1 0.000010012 0.000019763 0.000079285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835942 RMS 0.000204343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021280161 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07347 # 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 3.147900 0.697782 -0.144900 2 6 0 1.939257 1.409503 -0.159087 3 6 0 0.735013 0.709987 -0.166263 4 6 0 0.735013 -0.709987 -0.166267 5 6 0 1.939255 -1.409505 -0.159095 6 6 0 3.147899 -0.697785 -0.144903 7 1 0 -0.682450 2.134508 0.635548 8 1 0 4.091362 1.242379 -0.131244 9 1 0 1.944977 2.497880 -0.158221 10 6 0 -0.613807 1.345020 -0.140622 11 6 0 -0.613808 -1.345019 -0.140630 12 1 0 1.944974 -2.497882 -0.158235 13 1 0 4.091360 -1.242383 -0.131251 14 1 0 -0.682452 -2.134511 0.635535 15 16 0 -1.741600 0.000001 0.157416 16 8 0 -2.128639 -0.000003 1.550519 17 8 0 -2.774856 0.000004 -0.854962 18 1 0 -0.832823 -1.878184 -1.088794 19 1 0 -0.832821 1.878191 -1.088783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402699 0.000000 3 C 2.413012 1.392687 0.000000 4 C 2.793616 2.437723 1.419974 0.000000 5 C 2.429337 2.819008 2.437723 1.392687 0.000000 6 C 1.395566 2.429337 2.793616 2.413012 1.402699 7 H 4.164716 2.833800 2.163646 3.277691 4.479378 8 H 1.089447 2.158764 3.398491 3.883045 3.415381 9 H 2.165077 1.088392 2.158851 3.428482 3.907390 10 C 3.816984 2.553945 1.491053 2.458256 3.755779 11 C 4.280595 3.755779 2.458256 1.491053 2.553945 12 H 3.414597 3.907390 3.428482 2.158851 1.088392 13 H 2.157440 3.415381 3.883045 3.398491 2.158764 14 H 4.827272 4.479378 3.277691 2.163646 2.833800 15 S 4.948282 3.954185 2.596625 2.596625 3.954185 16 O 5.585983 4.632196 3.413492 3.413492 4.632196 17 O 6.005840 4.969285 3.646583 3.646583 4.969285 18 H 4.834531 4.399736 3.163511 2.161909 2.961152 19 H 4.257983 2.961152 2.161909 3.163512 4.399736 6 7 8 9 10 6 C 0.000000 7 H 4.827272 0.000000 8 H 2.157440 4.916619 0.000000 9 H 3.414597 2.768660 2.486761 0.000000 10 C 4.280595 1.109253 4.706297 2.806558 0.000000 11 C 3.816984 3.565708 5.369669 4.616878 2.690039 12 H 2.165077 5.384467 4.312455 4.995762 4.616878 13 H 1.089447 5.897511 2.484763 4.312455 5.369669 14 H 4.164716 4.269020 5.897511 5.384467 3.565708 15 S 4.948282 2.430336 5.970785 4.464289 1.780399 16 O 5.585983 2.735831 6.562031 5.074796 2.638894 17 O 6.005840 3.340044 7.015142 5.385319 2.643764 18 H 4.257983 4.370088 5.907827 5.266125 3.366904 19 H 4.834531 1.749750 5.056552 2.994348 1.109616 11 12 13 14 15 11 C 0.000000 12 H 2.806558 0.000000 13 H 4.706297 2.486761 0.000000 14 H 1.109253 2.768660 4.916619 0.000000 15 S 1.780399 4.464289 5.970785 2.430336 0.000000 16 O 2.638894 5.074796 6.562031 2.735832 1.445868 17 O 2.643764 5.385319 7.015142 3.340044 1.446557 18 H 1.109616 2.994348 5.056552 1.749750 2.430327 19 H 3.366904 5.266126 5.907827 4.370088 2.430327 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 3.488935 2.711782 0.000000 19 H 3.488935 2.711782 3.756375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226084 0.6803015 0.6043302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098381911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100879043129 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030691 0.000009081 -0.000374753 2 6 0.000042915 -0.000021087 -0.000060653 3 6 0.000047909 0.000009997 0.000232172 4 6 0.000047909 -0.000009996 0.000232170 5 6 0.000042917 0.000021089 -0.000060668 6 6 0.000030690 -0.000009080 -0.000374760 7 1 0.000008995 -0.000038766 0.000044959 8 1 -0.000007593 -0.000003350 -0.000052823 9 1 0.000003377 -0.000001873 -0.000005370 10 6 0.000043235 0.000028316 0.000466238 11 6 0.000043235 -0.000028316 0.000466238 12 1 0.000003377 0.000001873 -0.000005378 13 1 -0.000007593 0.000003350 -0.000052826 14 1 0.000008997 0.000038768 0.000044968 15 16 -0.000130775 0.000000006 0.000067937 16 8 -0.000774459 0.000000002 -0.000247497 17 8 0.000547032 -0.000000003 -0.000472217 18 1 0.000009569 -0.000017191 0.000076132 19 1 0.000009572 0.000017181 0.000076130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774459 RMS 0.000190932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022926697 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31778 # 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 3.148989 0.697795 -0.154782 2 6 0 1.940278 1.409439 -0.160698 3 6 0 0.735928 0.709940 -0.160132 4 6 0 0.735927 -0.709940 -0.160136 5 6 0 1.940276 -1.409440 -0.160707 6 6 0 3.148988 -0.697798 -0.154786 7 1 0 -0.679873 2.128145 0.655039 8 1 0 4.092522 1.242393 -0.147760 9 1 0 1.945957 2.497821 -0.159927 10 6 0 -0.612420 1.345557 -0.128299 11 6 0 -0.612421 -1.345556 -0.128307 12 1 0 1.945954 -2.497822 -0.159942 13 1 0 4.092521 -1.242397 -0.147768 14 1 0 -0.679875 -2.128147 0.655028 15 16 0 -1.742447 0.000001 0.157985 16 8 0 -2.144285 -0.000003 1.546941 17 8 0 -2.764944 0.000004 -0.865295 18 1 0 -0.831127 -1.887575 -1.071574 19 1 0 -0.831124 1.887582 -1.071564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402660 0.000000 3 C 2.413098 1.392752 0.000000 4 C 2.793674 2.437669 1.419879 0.000000 5 C 2.429293 2.818880 2.437669 1.392752 0.000000 6 C 1.395593 2.429293 2.793674 2.413098 1.402660 7 H 4.166761 2.836751 2.163400 3.274709 4.477179 8 H 1.089446 2.158756 3.398586 3.883103 3.415341 9 H 2.165042 1.088397 2.158863 3.428396 3.907265 10 C 3.816870 2.553702 1.490994 2.458479 3.755971 11 C 4.280676 3.755971 2.458479 1.490994 2.553702 12 H 3.414570 3.907265 3.428396 2.158863 1.088397 13 H 2.157463 3.415341 3.883103 3.398586 2.158756 14 H 4.827209 4.477179 3.274709 2.163400 2.836751 15 S 4.950848 3.956077 2.597606 2.597606 3.956077 16 O 5.603707 4.646097 3.422534 3.422534 4.646097 17 O 5.997195 4.962064 3.641067 3.641067 4.962064 18 H 4.833836 4.402350 3.167566 2.161759 2.956175 19 H 4.254102 2.956175 2.161759 3.167565 4.402349 6 7 8 9 10 6 C 0.000000 7 H 4.827209 0.000000 8 H 2.157463 4.919837 0.000000 9 H 3.414570 2.774132 2.486763 0.000000 10 C 4.280677 1.109329 4.706113 2.806065 0.000000 11 C 3.816869 3.561570 5.369763 4.617125 2.691114 12 H 2.165042 5.381331 4.312437 4.995642 4.617125 13 H 1.089446 5.897524 2.484791 4.312437 5.369763 14 H 4.166760 4.256292 5.897524 5.381331 3.561569 15 S 4.950848 2.430047 5.973600 4.465926 1.780293 16 O 5.603707 2.732948 6.581286 5.087494 2.638858 17 O 5.997195 3.344835 7.005943 5.378589 2.643301 18 H 4.254102 4.373795 5.906984 5.270198 3.375018 19 H 4.833836 1.749831 5.050939 2.985909 1.109672 11 12 13 14 15 11 C 0.000000 12 H 2.806065 0.000000 13 H 4.706113 2.486763 0.000000 14 H 1.109329 2.774132 4.919837 0.000000 15 S 1.780293 4.465926 5.973600 2.430047 0.000000 16 O 2.638858 5.087494 6.581286 2.732948 1.445916 17 O 2.643301 5.378589 7.005943 3.344835 1.446582 18 H 1.109672 2.985909 5.050939 1.749831 2.430075 19 H 3.375018 5.270198 5.906983 4.373794 2.430075 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 3.484815 2.710195 0.000000 19 H 3.484815 2.710195 3.775157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232225 0.6797474 0.6037925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777664087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100975342592 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022835 0.000009037 -0.000348249 2 6 0.000037415 -0.000020735 -0.000056727 3 6 0.000044525 0.000010232 0.000215466 4 6 0.000044526 -0.000010236 0.000215458 5 6 0.000037412 0.000020734 -0.000056717 6 6 0.000022836 -0.000009034 -0.000348236 7 1 0.000008390 -0.000037883 0.000040328 8 1 -0.000008355 -0.000003333 -0.000049005 9 1 0.000002931 -0.000001845 -0.000005022 10 6 0.000039194 0.000025808 0.000435292 11 6 0.000039194 -0.000025814 0.000435291 12 1 0.000002931 0.000001845 -0.000005014 13 1 -0.000008356 0.000003334 -0.000049000 14 1 0.000008389 0.000037880 0.000040319 15 16 -0.000119101 -0.000000004 0.000063315 16 8 -0.000714393 -0.000000002 -0.000243360 17 8 0.000521332 0.000000006 -0.000430033 18 1 0.000009148 -0.000014644 0.000072946 19 1 0.000009146 0.000014653 0.000072947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714393 RMS 0.000177767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024777030 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56208 # 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 3.149946 0.697807 -0.164650 2 6 0 1.941223 1.409379 -0.162317 3 6 0 0.736821 0.709895 -0.154016 4 6 0 0.736820 -0.709895 -0.154020 5 6 0 1.941222 -1.409380 -0.162325 6 6 0 3.149945 -0.697810 -0.164654 7 1 0 -0.677304 2.121642 0.674540 8 1 0 4.093504 1.242406 -0.164244 9 1 0 1.946862 2.497764 -0.161639 10 6 0 -0.611043 1.346064 -0.115941 11 6 0 -0.611045 -1.346062 -0.115949 12 1 0 1.946859 -2.497766 -0.161653 13 1 0 4.093503 -1.242410 -0.164250 14 1 0 -0.677307 -2.121645 0.674527 15 16 0 -1.743236 0.000001 0.158550 16 8 0 -2.159837 -0.000003 1.543200 17 8 0 -2.754847 0.000004 -0.875522 18 1 0 -0.829460 -1.896927 -1.054207 19 1 0 -0.829458 1.896934 -1.054196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402622 0.000000 3 C 2.413179 1.392814 0.000000 4 C 2.793728 2.437617 1.419790 0.000000 5 C 2.429251 2.818759 2.437617 1.392814 0.000000 6 C 1.395618 2.429251 2.793728 2.413179 1.402622 7 H 4.168859 2.839777 2.163165 3.271676 4.474945 8 H 1.089445 2.158749 3.398675 3.883157 3.415303 9 H 2.165009 1.088400 2.158873 3.428314 3.907148 10 C 3.816759 2.553473 1.490939 2.458689 3.756152 11 C 4.280751 3.756152 2.458689 1.490939 2.553473 12 H 3.414545 3.907148 3.428314 2.158873 1.088400 13 H 2.157485 3.415303 3.883157 3.398675 2.158749 14 H 4.827152 4.474945 3.271676 2.163165 2.839777 15 S 4.953244 3.957846 2.598525 2.598525 3.957846 16 O 5.621164 4.659811 3.431490 3.431490 4.659811 17 O 5.988226 4.954602 3.635418 3.635418 4.954602 18 H 4.833180 4.404976 3.171609 2.161623 2.951243 19 H 4.250277 2.951243 2.161623 3.171609 4.404976 6 7 8 9 10 6 C 0.000000 7 H 4.827152 0.000000 8 H 2.157485 4.923131 0.000000 9 H 3.414545 2.779732 2.486765 0.000000 10 C 4.280751 1.109402 4.705937 2.805599 0.000000 11 C 3.816759 3.557279 5.369849 4.617356 2.692126 12 H 2.165009 5.378139 4.312421 4.995530 4.617356 13 H 1.089445 5.897543 2.484816 4.312421 5.369849 14 H 4.168859 4.243286 5.897543 5.378139 3.557279 15 S 4.953244 2.429777 5.976228 4.467457 1.780195 16 O 5.621164 2.730174 6.600244 5.100029 2.638827 17 O 5.988227 3.349660 6.996385 5.371639 2.642865 18 H 4.250277 4.377284 5.906185 5.274273 3.383051 19 H 4.833180 1.749907 5.045391 2.977517 1.109723 11 12 13 14 15 11 C 0.000000 12 H 2.805599 0.000000 13 H 4.705937 2.486765 0.000000 14 H 1.109402 2.779732 4.923131 0.000000 15 S 1.780195 4.467457 5.976228 2.429777 0.000000 16 O 2.638827 5.100029 6.600244 2.730174 1.445963 17 O 2.642865 5.371639 6.996385 3.349660 1.446604 18 H 1.109723 2.977517 5.045391 1.749907 2.429836 19 H 3.383052 5.274273 5.906185 4.377284 2.429836 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 3.480624 2.708762 0.000000 19 H 3.480624 2.708762 3.793861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237907 0.6792301 0.6032904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1477993271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101064798514 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015735 0.000008962 -0.000322204 2 6 0.000032293 -0.000020403 -0.000052777 3 6 0.000041307 0.000010491 0.000199125 4 6 0.000041306 -0.000010489 0.000199134 5 6 0.000032296 0.000020404 -0.000052781 6 6 0.000015734 -0.000008962 -0.000322221 7 1 0.000007792 -0.000036937 0.000035732 8 1 -0.000009041 -0.000003318 -0.000045254 9 1 0.000002518 -0.000001819 -0.000004661 10 6 0.000035243 0.000023439 0.000404597 11 6 0.000035243 -0.000023438 0.000404597 12 1 0.000002518 0.000001818 -0.000004669 13 1 -0.000009039 0.000003316 -0.000045260 14 1 0.000007793 0.000036939 0.000035741 15 16 -0.000108351 0.000000003 0.000058796 16 8 -0.000655685 0.000000005 -0.000238326 17 8 0.000494847 -0.000000004 -0.000389032 18 1 0.000008744 -0.000012155 0.000069731 19 1 0.000008746 0.000012144 0.000069731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655685 RMS 0.000164837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026884940 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.80639 # 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 3.150771 0.697819 -0.174503 2 6 0 1.942093 1.409322 -0.163940 3 6 0 0.737693 0.709853 -0.147915 4 6 0 0.737692 -0.709854 -0.147919 5 6 0 1.942091 -1.409324 -0.163948 6 6 0 3.150770 -0.697822 -0.174507 7 1 0 -0.674745 2.115001 0.694042 8 1 0 4.094307 1.242418 -0.180694 9 1 0 1.947694 2.497712 -0.163354 10 6 0 -0.609678 1.346538 -0.103551 11 6 0 -0.609679 -1.346537 -0.103559 12 1 0 1.947691 -2.497713 -0.163369 13 1 0 4.094306 -1.242422 -0.180701 14 1 0 -0.674748 -2.115004 0.694031 15 16 0 -1.743966 0.000001 0.159113 16 8 0 -2.175292 -0.000003 1.539296 17 8 0 -2.744567 0.000004 -0.885641 18 1 0 -0.827822 -1.906235 -1.036695 19 1 0 -0.827820 1.906242 -1.036684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402587 0.000000 3 C 2.413254 1.392872 0.000000 4 C 2.793778 2.437569 1.419707 0.000000 5 C 2.429212 2.818646 2.437569 1.392872 0.000000 6 C 1.395641 2.429212 2.793778 2.413254 1.402587 7 H 4.171013 2.842879 2.162941 3.268590 4.472678 8 H 1.089444 2.158742 3.398758 3.883208 3.415267 9 H 2.164979 1.088404 2.158883 3.428238 3.907039 10 C 3.816654 2.553257 1.490887 2.458886 3.756321 11 C 4.280819 3.756321 2.458886 1.490887 2.553257 12 H 3.414521 3.907039 3.428238 2.158883 1.088404 13 H 2.157506 3.415267 3.883208 3.398758 2.158742 14 H 4.827103 4.472677 3.268590 2.162941 2.842879 15 S 4.955472 3.959493 2.599383 2.599383 3.959493 16 O 5.638352 4.673336 3.440358 3.440358 4.673336 17 O 5.978936 4.946899 3.629637 3.629637 4.946899 18 H 4.832564 4.407612 3.175639 2.161501 2.946358 19 H 4.246507 2.946358 2.161501 3.175639 4.407612 6 7 8 9 10 6 C 0.000000 7 H 4.827103 0.000000 8 H 2.157506 4.926503 0.000000 9 H 3.414521 2.785459 2.486767 0.000000 10 C 4.280819 1.109471 4.705770 2.805161 0.000000 11 C 3.816654 3.552836 5.369928 4.617573 2.693075 12 H 2.164979 5.374891 4.312406 4.995425 4.617573 13 H 1.089444 5.897569 2.484841 4.312406 5.369928 14 H 4.171013 4.230005 5.897569 5.374891 3.552836 15 S 4.955472 2.429529 5.978671 4.468881 1.780103 16 O 5.638352 2.727514 6.618901 5.112397 2.638800 17 O 5.978936 3.354515 6.986469 5.364471 2.642455 18 H 4.246507 4.380550 5.905431 5.278348 3.390999 19 H 4.832564 1.749979 5.039912 2.969178 1.109770 11 12 13 14 15 11 C 0.000000 12 H 2.805161 0.000000 13 H 4.705770 2.486767 0.000000 14 H 1.109471 2.785459 4.926503 0.000000 15 S 1.780103 4.468881 5.978671 2.429529 0.000000 16 O 2.638800 5.112398 6.618901 2.727514 1.446011 17 O 2.642455 5.364471 6.986469 3.354515 1.446621 18 H 1.109770 2.969177 5.039912 1.749979 2.429611 19 H 3.390999 5.278348 5.905431 4.380550 2.429611 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 3.476366 2.707485 0.000000 19 H 3.476366 2.707485 3.812477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243141 0.6787494 0.6028238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199368031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101147516638 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009336 0.000008913 -0.000296649 2 6 0.000027609 -0.000020096 -0.000048849 3 6 0.000038218 0.000010704 0.000183147 4 6 0.000038219 -0.000010708 0.000183138 5 6 0.000027607 0.000020095 -0.000048848 6 6 0.000009336 -0.000008911 -0.000296626 7 1 0.000007196 -0.000035936 0.000031206 8 1 -0.000009645 -0.000003301 -0.000041587 9 1 0.000002139 -0.000001794 -0.000004312 10 6 0.000031409 0.000021223 0.000374159 11 6 0.000031410 -0.000021229 0.000374159 12 1 0.000002139 0.000001794 -0.000004305 13 1 -0.000009646 0.000003303 -0.000041579 14 1 0.000007196 0.000035933 0.000031198 15 16 -0.000098506 -0.000000002 0.000054311 16 8 -0.000598316 -0.000000003 -0.000232323 17 8 0.000467576 0.000000005 -0.000349198 18 1 0.000008362 -0.000009681 0.000066479 19 1 0.000008360 0.000009690 0.000066479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598316 RMS 0.000152132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029298026 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.05069 # 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 3.151464 0.697830 -0.184343 2 6 0 1.942886 1.409270 -0.165569 3 6 0 0.738544 0.709815 -0.141828 4 6 0 0.738543 -0.709815 -0.141832 5 6 0 1.942884 -1.409271 -0.165576 6 6 0 3.151463 -0.697833 -0.184346 7 1 0 -0.672198 2.108223 0.713541 8 1 0 4.094933 1.242430 -0.197113 9 1 0 1.948451 2.497663 -0.165074 10 6 0 -0.608324 1.346980 -0.091131 11 6 0 -0.608325 -1.346978 -0.091139 12 1 0 1.948448 -2.497664 -0.165087 13 1 0 4.094931 -1.242433 -0.197120 14 1 0 -0.672201 -2.108227 0.713528 15 16 0 -1.744638 0.000001 0.159672 16 8 0 -2.190648 -0.000003 1.535229 17 8 0 -2.734104 0.000004 -0.895651 18 1 0 -0.826212 -1.915493 -1.019041 19 1 0 -0.826210 1.915501 -1.019030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.413324 1.392926 0.000000 4 C 2.793825 2.437524 1.419629 0.000000 5 C 2.429175 2.818541 2.437524 1.392926 0.000000 6 C 1.395663 2.429175 2.793825 2.413324 1.402554 7 H 4.173223 2.846056 2.162728 3.265454 4.470377 8 H 1.089443 2.158735 3.398836 3.883255 3.415234 9 H 2.164950 1.088408 2.158893 3.428167 3.906938 10 C 3.816554 2.553055 1.490839 2.459069 3.756477 11 C 4.280881 3.756477 2.459069 1.490839 2.553055 12 H 3.414499 3.906938 3.428167 2.158893 1.088408 13 H 2.157526 3.415234 3.883255 3.398836 2.158735 14 H 4.827063 4.470377 3.265454 2.162728 2.846056 15 S 4.957531 3.961016 2.600178 2.600178 3.961016 16 O 5.655268 4.686669 3.449133 3.449133 4.686669 17 O 5.969324 4.938956 3.623722 3.623722 4.938956 18 H 4.831986 4.410257 3.179655 2.161392 2.941523 19 H 4.242795 2.941523 2.161392 3.179655 4.410257 6 7 8 9 10 6 C 0.000000 7 H 4.827063 0.000000 8 H 2.157526 4.929952 0.000000 9 H 3.414499 2.791313 2.486770 0.000000 10 C 4.280881 1.109535 4.705612 2.804752 0.000000 11 C 3.816554 3.548240 5.370000 4.617774 2.693958 12 H 2.164950 5.371589 4.312392 4.995327 4.617774 13 H 1.089443 5.897604 2.484863 4.312392 5.370000 14 H 4.173223 4.216450 5.897604 5.371590 3.548240 15 S 4.957531 2.429300 5.980929 4.470199 1.780018 16 O 5.655267 2.724973 6.637256 5.124598 2.638780 17 O 5.969324 3.359396 6.976197 5.357085 2.642071 18 H 4.242795 4.383589 5.904719 5.282420 3.398856 19 H 4.831986 1.750046 5.034503 2.960894 1.109814 11 12 13 14 15 11 C 0.000000 12 H 2.804752 0.000000 13 H 4.705612 2.486770 0.000000 14 H 1.109535 2.791313 4.929952 0.000000 15 S 1.780018 4.470199 5.980929 2.429300 0.000000 16 O 2.638780 5.124597 6.637256 2.724973 1.446058 17 O 2.642071 5.357086 6.976197 3.359396 1.446634 18 H 1.109814 2.960894 5.034503 1.750046 2.429400 19 H 3.398856 5.282420 5.904719 4.383589 2.429400 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 3.472043 2.706365 0.000000 19 H 3.472043 2.706365 3.830994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247940 0.6783052 0.6023926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941770441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101223595971 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003665 0.000008802 -0.000271482 2 6 0.000023254 -0.000019810 -0.000044916 3 6 0.000035309 0.000010972 0.000167472 4 6 0.000035308 -0.000010970 0.000167480 5 6 0.000023256 0.000019811 -0.000044913 6 6 0.000003665 -0.000008801 -0.000271504 7 1 0.000006609 -0.000034870 0.000026718 8 1 -0.000010178 -0.000003288 -0.000037976 9 1 0.000001795 -0.000001771 -0.000003952 10 6 0.000027662 0.000019152 0.000343952 11 6 0.000027662 -0.000019151 0.000343952 12 1 0.000001795 0.000001771 -0.000003958 13 1 -0.000010176 0.000003287 -0.000037982 14 1 0.000006609 0.000034871 0.000026726 15 16 -0.000089489 0.000000000 0.000049904 16 8 -0.000542240 0.000000006 -0.000225400 17 8 0.000439506 -0.000000002 -0.000310510 18 1 0.000007993 -0.000007270 0.000063194 19 1 0.000007994 0.000007261 0.000063195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542240 RMS 0.000139638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032092243 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29500 # 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 3.152024 0.697841 -0.194168 2 6 0 1.943603 1.409221 -0.167200 3 6 0 0.739372 0.709779 -0.135752 4 6 0 0.739371 -0.709779 -0.135756 5 6 0 1.943601 -1.409223 -0.167209 6 6 0 3.152023 -0.697843 -0.194172 7 1 0 -0.669665 2.101310 0.733028 8 1 0 4.095381 1.242440 -0.213502 9 1 0 1.949133 2.497618 -0.166794 10 6 0 -0.606981 1.347388 -0.078683 11 6 0 -0.606983 -1.347387 -0.078691 12 1 0 1.949130 -2.497619 -0.166809 13 1 0 4.095380 -1.242443 -0.213510 14 1 0 -0.669667 -2.101314 0.733017 15 16 0 -1.745250 0.000001 0.160227 16 8 0 -2.205901 -0.000003 1.531000 17 8 0 -2.723462 0.000004 -0.905550 18 1 0 -0.824629 -1.924698 -1.001249 19 1 0 -0.824627 1.924705 -1.001238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402523 0.000000 3 C 2.413389 1.392976 0.000000 4 C 2.793868 2.437483 1.419558 0.000000 5 C 2.429142 2.818444 2.437483 1.392976 0.000000 6 C 1.395684 2.429142 2.793868 2.413389 1.402523 7 H 4.175491 2.849310 2.162527 3.262268 4.468045 8 H 1.089442 2.158729 3.398907 3.883298 3.415203 9 H 2.164924 1.088411 2.158901 3.428102 3.906845 10 C 3.816460 2.552868 1.490795 2.459239 3.756622 11 C 4.280937 3.756622 2.459239 1.490795 2.552868 12 H 3.414479 3.906845 3.428102 2.158901 1.088411 13 H 2.157544 3.415203 3.883298 3.398907 2.158729 14 H 4.827034 4.468045 3.262268 2.162527 2.849310 15 S 4.959422 3.962417 2.600910 2.600910 3.962417 16 O 5.671909 4.699806 3.457815 3.457815 4.699807 17 O 5.959394 4.930775 3.617677 3.617677 4.930775 18 H 4.831445 4.412909 3.183654 2.161297 2.936739 19 H 4.239140 2.936739 2.161297 3.183654 4.412909 6 7 8 9 10 6 C 0.000000 7 H 4.827034 0.000000 8 H 2.157544 4.933481 0.000000 9 H 3.414479 2.797292 2.486772 0.000000 10 C 4.280937 1.109596 4.705465 2.804374 0.000000 11 C 3.816460 3.543491 5.370065 4.617959 2.694774 12 H 2.164924 5.368235 4.312379 4.995237 4.617959 13 H 1.089442 5.897650 2.484883 4.312379 5.370065 14 H 4.175491 4.202624 5.897649 5.368235 3.543491 15 S 4.959422 2.429092 5.983001 4.471409 1.779940 16 O 5.671909 2.722554 6.655307 5.136626 2.638766 17 O 5.959394 3.364299 6.965572 5.349484 2.641712 18 H 4.239140 4.386397 5.904050 5.286488 3.406618 19 H 4.831445 1.750109 5.029164 2.952671 1.109852 11 12 13 14 15 11 C 0.000000 12 H 2.804374 0.000000 13 H 4.705465 2.486772 0.000000 14 H 1.109596 2.797292 4.933481 0.000000 15 S 1.779940 4.471409 5.983001 2.429092 0.000000 16 O 2.638766 5.136626 6.655307 2.722554 1.446104 17 O 2.641712 5.349484 6.965572 3.364299 1.446644 18 H 1.109852 2.952671 5.029164 1.750109 2.429204 19 H 3.406618 5.286487 5.904050 4.386397 2.429204 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 3.467657 2.705403 0.000000 19 H 3.467657 2.705403 3.849403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252310 0.6778975 0.6019967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705171287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101293128599 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001346 0.000008724 -0.000246766 2 6 0.000019332 -0.000019548 -0.000041002 3 6 0.000032523 0.000011190 0.000152121 4 6 0.000032524 -0.000011193 0.000152116 5 6 0.000019330 0.000019548 -0.000041004 6 6 -0.000001346 -0.000008722 -0.000246744 7 1 0.000006027 -0.000033750 0.000022299 8 1 -0.000010635 -0.000003274 -0.000034434 9 1 0.000001482 -0.000001751 -0.000003603 10 6 0.000024010 0.000017228 0.000313962 11 6 0.000024010 -0.000017233 0.000313961 12 1 0.000001482 0.000001751 -0.000003597 13 1 -0.000010637 0.000003275 -0.000034429 14 1 0.000006027 0.000033749 0.000022293 15 16 -0.000081348 0.000000002 0.000045636 16 8 -0.000487385 -0.000000005 -0.000217641 17 8 0.000410669 0.000000002 -0.000272917 18 1 0.000007643 -0.000004882 0.000059875 19 1 0.000007641 0.000004890 0.000059874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487385 RMS 0.000127350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035373152 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53930 # 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 3.152453 0.697850 -0.203979 2 6 0 1.944243 1.409177 -0.168836 3 6 0 0.740178 0.709746 -0.129687 4 6 0 0.740177 -0.709746 -0.129691 5 6 0 1.944241 -1.409178 -0.168843 6 6 0 3.152452 -0.697853 -0.203983 7 1 0 -0.667146 2.094264 0.752500 8 1 0 4.095652 1.242449 -0.229862 9 1 0 1.949740 2.497577 -0.168517 10 6 0 -0.605650 1.347762 -0.066209 11 6 0 -0.605652 -1.347761 -0.066217 12 1 0 1.949737 -2.497578 -0.168531 13 1 0 4.095651 -1.242453 -0.229869 14 1 0 -0.667148 -2.094267 0.752487 15 16 0 -1.745804 0.000001 0.160778 16 8 0 -2.221050 -0.000003 1.526608 17 8 0 -2.712641 0.000004 -0.915336 18 1 0 -0.823072 -1.933843 -0.983323 19 1 0 -0.823070 1.933850 -0.983312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402495 0.000000 3 C 2.413448 1.393022 0.000000 4 C 2.793908 2.437446 1.419492 0.000000 5 C 2.429111 2.818356 2.437446 1.393022 0.000000 6 C 1.395703 2.429111 2.793908 2.413448 1.402495 7 H 4.177817 2.852639 2.162337 3.259032 4.465682 8 H 1.089441 2.158723 3.398973 3.883338 3.415175 9 H 2.164900 1.088414 2.158909 3.428042 3.906759 10 C 3.816373 2.552697 1.490754 2.459394 3.756754 11 C 4.280988 3.756754 2.459394 1.490754 2.552697 12 H 3.414461 3.906759 3.428042 2.158909 1.088414 13 H 2.157561 3.415175 3.883338 3.398973 2.158723 14 H 4.827018 4.465683 3.259032 2.162337 2.852639 15 S 4.961145 3.963694 2.601579 2.601579 3.963694 16 O 5.688275 4.712747 3.466400 3.466400 4.712747 17 O 5.949146 4.922357 3.611500 3.611500 4.922357 18 H 4.830941 4.415564 3.187634 2.161215 2.932009 19 H 4.235545 2.932009 2.161215 3.187634 4.415565 6 7 8 9 10 6 C 0.000000 7 H 4.827018 0.000000 8 H 2.157561 4.937091 0.000000 9 H 3.414461 2.803396 2.486774 0.000000 10 C 4.280988 1.109653 4.705329 2.804026 0.000000 11 C 3.816373 3.538589 5.370124 4.618129 2.695523 12 H 2.164900 5.364829 4.312368 4.995155 4.618129 13 H 1.089441 5.897707 2.484902 4.312368 5.370124 14 H 4.177817 4.188531 5.897708 5.364829 3.538589 15 S 4.961145 2.428904 5.984888 4.472513 1.779869 16 O 5.688275 2.720260 6.673051 5.148480 2.638760 17 O 5.949146 3.369220 6.954595 5.341667 2.641377 18 H 4.235545 4.388968 5.903422 5.290547 3.414279 19 H 4.830941 1.750167 5.023898 2.944513 1.109887 11 12 13 14 15 11 C 0.000000 12 H 2.804026 0.000000 13 H 4.705329 2.486774 0.000000 14 H 1.109653 2.803395 4.937091 0.000000 15 S 1.779869 4.472513 5.984888 2.428904 0.000000 16 O 2.638760 5.148480 6.673051 2.720260 1.446150 17 O 2.641377 5.341667 6.954595 3.369220 1.446649 18 H 1.109887 2.944513 5.023898 1.750167 2.429023 19 H 3.414279 5.290547 5.903422 4.388968 2.429023 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 3.463212 2.704599 0.000000 19 H 3.463212 2.704599 3.867694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256264 0.6775261 0.6016362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489593091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101356199656 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005693 0.000008640 -0.000222376 2 6 0.000015780 -0.000019307 -0.000037093 3 6 0.000029882 0.000011405 0.000137028 4 6 0.000029882 -0.000011404 0.000137033 5 6 0.000015782 0.000019307 -0.000037092 6 6 -0.000005693 -0.000008638 -0.000222397 7 1 0.000005454 -0.000032567 0.000017922 8 1 -0.000011025 -0.000003261 -0.000030943 9 1 0.000001202 -0.000001732 -0.000003253 10 6 0.000020454 0.000015470 0.000284171 11 6 0.000020454 -0.000015470 0.000284170 12 1 0.000001202 0.000001731 -0.000003258 13 1 -0.000011024 0.000003261 -0.000030948 14 1 0.000005454 0.000032569 0.000017929 15 16 -0.000073941 -0.000000005 0.000041450 16 8 -0.000433761 0.000000009 -0.000208903 17 8 0.000380983 0.000000000 -0.000236477 18 1 0.000007303 -0.000002556 0.000056518 19 1 0.000007304 0.000002547 0.000056518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433761 RMS 0.000115252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039261270 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78361 # 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 3.152750 0.697859 -0.213776 2 6 0 1.944806 1.409137 -0.170472 3 6 0 0.740962 0.709716 -0.123632 4 6 0 0.740961 -0.709716 -0.123637 5 6 0 1.944805 -1.409138 -0.170480 6 6 0 3.152749 -0.697862 -0.213780 7 1 0 -0.664643 2.087085 0.771947 8 1 0 4.095747 1.242458 -0.246193 9 1 0 1.950273 2.497539 -0.170241 10 6 0 -0.604331 1.348101 -0.053712 11 6 0 -0.604333 -1.348100 -0.053719 12 1 0 1.950270 -2.497541 -0.170256 13 1 0 4.095745 -1.242461 -0.246201 14 1 0 -0.664646 -2.087089 0.771936 15 16 0 -1.746299 0.000001 0.161325 16 8 0 -2.236092 -0.000003 1.522054 17 8 0 -2.701643 0.000004 -0.925008 18 1 0 -0.821541 -1.942925 -0.965267 19 1 0 -0.821539 1.942931 -0.965256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402469 0.000000 3 C 2.413502 1.393063 0.000000 4 C 2.793944 2.437412 1.419432 0.000000 5 C 2.429083 2.818275 2.437412 1.393063 0.000000 6 C 1.395720 2.429083 2.793944 2.413502 1.402469 7 H 4.180203 2.856045 2.162160 3.255747 4.463291 8 H 1.089441 2.158718 3.399032 3.883374 3.415150 9 H 2.164878 1.088416 2.158916 3.427987 3.906682 10 C 3.816294 2.552540 1.490717 2.459535 3.756874 11 C 4.281033 3.756874 2.459535 1.490717 2.552540 12 H 3.414445 3.906682 3.427987 2.158916 1.088416 13 H 2.157576 3.415150 3.883374 3.399032 2.158718 14 H 4.827015 4.463291 3.255747 2.162160 2.856045 15 S 4.962700 3.964847 2.602184 2.602184 3.964847 16 O 5.704361 4.725487 3.474886 3.474886 4.725487 17 O 5.938583 4.913702 3.605193 3.605193 4.913702 18 H 4.830473 4.418223 3.191593 2.161147 2.927334 19 H 4.232009 2.927334 2.161147 3.191593 4.418223 6 7 8 9 10 6 C 0.000000 7 H 4.827015 0.000000 8 H 2.157576 4.940781 0.000000 9 H 3.414445 2.809623 2.486776 0.000000 10 C 4.281033 1.109706 4.705204 2.803711 0.000000 11 C 3.816294 3.533534 5.370176 4.618283 2.696202 12 H 2.164878 5.361373 4.312357 4.995080 4.618283 13 H 1.089441 5.897780 2.484919 4.312357 5.370176 14 H 4.180203 4.174174 5.897780 5.361372 3.533534 15 S 4.962700 2.428737 5.986591 4.473509 1.779805 16 O 5.704361 2.718097 6.690485 5.160158 2.638762 17 O 5.938583 3.374156 6.943269 5.333636 2.641067 18 H 4.232009 4.391300 5.902834 5.294596 3.421837 19 H 4.830473 1.750221 5.018706 2.936423 1.109917 11 12 13 14 15 11 C 0.000000 12 H 2.803711 0.000000 13 H 4.705204 2.486776 0.000000 14 H 1.109706 2.809623 4.940781 0.000000 15 S 1.779805 4.473509 5.986591 2.428737 0.000000 16 O 2.638762 5.160159 6.690485 2.718096 1.446195 17 O 2.641067 5.333636 6.943269 3.374156 1.446651 18 H 1.109917 2.936423 5.018706 1.750221 2.428857 19 H 3.421837 5.294596 5.902834 4.391300 2.428857 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 3.458709 2.703956 0.000000 19 H 3.458709 2.703956 3.885856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259808 0.6771911 0.6013109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295004923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101412887037 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009397 0.000008565 -0.000198375 2 6 0.000012614 -0.000019092 -0.000033193 3 6 0.000027373 0.000011606 0.000122180 4 6 0.000027374 -0.000011609 0.000122177 5 6 0.000012611 0.000019092 -0.000033194 6 6 -0.000009397 -0.000008564 -0.000198357 7 1 0.000004888 -0.000031330 0.000013613 8 1 -0.000011342 -0.000003250 -0.000027515 9 1 0.000000953 -0.000001714 -0.000002906 10 6 0.000016991 0.000013864 0.000254567 11 6 0.000016991 -0.000013867 0.000254571 12 1 0.000000953 0.000001714 -0.000002902 13 1 -0.000011344 0.000003251 -0.000027511 14 1 0.000004888 0.000031328 0.000013606 15 16 -0.000067305 0.000000007 0.000037334 16 8 -0.000381309 -0.000000008 -0.000199248 17 8 0.000350499 -0.000000001 -0.000201094 18 1 0.000006980 -0.000000259 0.000053124 19 1 0.000006978 0.000000266 0.000053124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381309 RMS 0.000103340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043971330 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02792 # 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 3.152916 0.697867 -0.223560 2 6 0 1.945293 1.409101 -0.172110 3 6 0 0.741723 0.709689 -0.117586 4 6 0 0.741722 -0.709690 -0.117590 5 6 0 1.945291 -1.409102 -0.172118 6 6 0 3.152915 -0.697869 -0.223563 7 1 0 -0.662159 2.079777 0.791366 8 1 0 4.095666 1.242465 -0.262498 9 1 0 1.950731 2.497506 -0.171965 10 6 0 -0.603025 1.348405 -0.041193 11 6 0 -0.603026 -1.348404 -0.041201 12 1 0 1.950728 -2.497507 -0.171979 13 1 0 4.095664 -1.242469 -0.262505 14 1 0 -0.662161 -2.079781 0.791354 15 16 0 -1.746736 0.000001 0.161868 16 8 0 -2.251024 -0.000003 1.517339 17 8 0 -2.690469 0.000004 -0.934563 18 1 0 -0.820034 -1.951938 -0.947086 19 1 0 -0.820032 1.951944 -0.947074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402446 0.000000 3 C 2.413550 1.393101 0.000000 4 C 2.793976 2.437382 1.419379 0.000000 5 C 2.429058 2.818204 2.437382 1.393101 0.000000 6 C 1.395736 2.429058 2.793976 2.413550 1.402446 7 H 4.182648 2.859527 2.161994 3.252415 4.460871 8 H 1.089440 2.158713 3.399085 3.883406 3.415127 9 H 2.164858 1.088419 2.158923 3.427939 3.906612 10 C 3.816222 2.552400 1.490685 2.459662 3.756981 11 C 4.281073 3.756981 2.459662 1.490685 2.552400 12 H 3.414430 3.906612 3.427939 2.158923 1.088419 13 H 2.157589 3.415127 3.883406 3.399085 2.158713 14 H 4.827027 4.460872 3.252415 2.161994 2.859527 15 S 4.964087 3.965877 2.602725 2.602725 3.965877 16 O 5.720167 4.738025 3.483271 3.483271 4.738025 17 O 5.927706 4.904812 3.598756 3.598757 4.904812 18 H 4.830040 4.420882 3.195530 2.161093 2.922716 19 H 4.228534 2.922716 2.161093 3.195530 4.420882 6 7 8 9 10 6 C 0.000000 7 H 4.827027 0.000000 8 H 2.157589 4.944554 0.000000 9 H 3.414430 2.815972 2.486778 0.000000 10 C 4.281073 1.109755 4.705092 2.803427 0.000000 11 C 3.816222 3.528327 5.370222 4.618420 2.696810 12 H 2.164858 5.357867 4.312348 4.995014 4.618420 13 H 1.089440 5.897867 2.484934 4.312348 5.370222 14 H 4.182648 4.159557 5.897867 5.357868 3.528327 15 S 4.964087 2.428589 5.988110 4.474399 1.779748 16 O 5.720167 2.716066 6.707609 5.171658 2.638774 17 O 5.927706 3.379102 6.931595 5.325394 2.640780 18 H 4.228534 4.393388 5.902285 5.298632 3.429285 19 H 4.830040 1.750269 5.013590 2.928406 1.109942 11 12 13 14 15 11 C 0.000000 12 H 2.803427 0.000000 13 H 4.705092 2.486778 0.000000 14 H 1.109755 2.815972 4.944554 0.000000 15 S 1.779748 4.474399 5.988110 2.428589 0.000000 16 O 2.638774 5.171658 6.707608 2.716066 1.446239 17 O 2.640780 5.325394 6.931595 3.379102 1.446649 18 H 1.109942 2.928406 5.013590 1.750269 2.428707 19 H 3.429285 5.298632 5.902285 4.393388 2.428707 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 3.454152 2.703472 0.000000 19 H 3.454152 2.703473 3.903882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262950 0.6768923 0.6010208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121391039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101463261395 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012475 0.000008493 -0.000174652 2 6 0.000009826 -0.000018897 -0.000029313 3 6 0.000024998 0.000011783 0.000107553 4 6 0.000024996 -0.000011781 0.000107552 5 6 0.000009829 0.000018897 -0.000029315 6 6 -0.000012475 -0.000008491 -0.000174668 7 1 0.000004331 -0.000030029 0.000009343 8 1 -0.000011597 -0.000003241 -0.000024126 9 1 0.000000734 -0.000001699 -0.000002557 10 6 0.000013613 0.000012416 0.000225137 11 6 0.000013612 -0.000012416 0.000225131 12 1 0.000000735 0.000001699 -0.000002560 13 1 -0.000011595 0.000003241 -0.000024129 14 1 0.000004333 0.000030030 0.000009351 15 16 -0.000061443 -0.000000011 0.000033301 16 8 -0.000329975 0.000000011 -0.000188694 17 8 0.000319223 0.000000004 -0.000166738 18 1 0.000006664 0.000001976 0.000049692 19 1 0.000006666 -0.000001984 0.000049692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329975 RMS 0.000091614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049796332 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27222 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152950 0.697874 -0.233329 2 6 0 1.945702 1.409069 -0.173747 3 6 0 0.742461 0.709666 -0.111547 4 6 0 0.742460 -0.709666 -0.111551 5 6 0 1.945700 -1.409071 -0.173756 6 6 0 3.152950 -0.697876 -0.233334 7 1 0 -0.659694 2.072341 0.810750 8 1 0 4.095408 1.242472 -0.278777 9 1 0 1.951115 2.497477 -0.173686 10 6 0 -0.601731 1.348674 -0.028655 11 6 0 -0.601732 -1.348673 -0.028663 12 1 0 1.951112 -2.497478 -0.173701 13 1 0 4.095407 -1.242475 -0.278785 14 1 0 -0.659697 -2.072345 0.810738 15 16 0 -1.747114 0.000001 0.162406 16 8 0 -2.265844 -0.000003 1.512462 17 8 0 -2.679123 0.000004 -0.944001 18 1 0 -0.818550 -1.960877 -0.928782 19 1 0 -0.818548 1.960883 -0.928771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 2.413592 1.393134 0.000000 4 C 2.794004 2.437355 1.419332 0.000000 5 C 2.429036 2.818140 2.437355 1.393134 0.000000 6 C 1.395750 2.429036 2.794004 2.413592 1.402426 7 H 4.185155 2.863085 2.161841 3.249037 4.458426 8 H 1.089440 2.158709 3.399132 3.883435 3.415106 9 H 2.164841 1.088421 2.158929 3.427896 3.906551 10 C 3.816158 2.552276 1.490656 2.459773 3.757075 11 C 4.281108 3.757075 2.459773 1.490656 2.552276 12 H 3.414417 3.906551 3.427896 2.158929 1.088421 13 H 2.157601 3.415106 3.883435 3.399132 2.158709 14 H 4.827056 4.458425 3.249037 2.161841 2.863085 15 S 4.965306 3.966783 2.603202 2.603202 3.966783 16 O 5.735691 4.750358 3.491552 3.491552 4.750358 17 O 5.916516 4.895688 3.592191 3.592191 4.895688 18 H 4.829641 4.423540 3.199442 2.161053 2.918156 19 H 4.225119 2.918156 2.161053 3.199442 4.423540 6 7 8 9 10 6 C 0.000000 7 H 4.827056 0.000000 8 H 2.157601 4.948409 0.000000 9 H 3.414417 2.822442 2.486780 0.000000 10 C 4.281108 1.109799 4.704992 2.803177 0.000000 11 C 3.816158 3.522969 5.370262 4.618542 2.697347 12 H 2.164841 5.354316 4.312340 4.994955 4.618542 13 H 1.089440 5.897972 2.484947 4.312340 5.370262 14 H 4.185155 4.144686 5.897972 5.354315 3.522969 15 S 4.965306 2.428461 5.989444 4.475181 1.779699 16 O 5.735691 2.714171 6.724418 5.182976 2.638796 17 O 5.916516 3.384054 6.919575 5.316941 2.640517 18 H 4.225119 4.395231 5.901774 5.302653 3.436621 19 H 4.829640 1.750311 5.008550 2.920465 1.109963 11 12 13 14 15 11 C 0.000000 12 H 2.803177 0.000000 13 H 4.704992 2.486780 0.000000 14 H 1.109799 2.822442 4.948409 0.000000 15 S 1.779699 4.475181 5.989444 2.428461 0.000000 16 O 2.638796 5.182976 6.724419 2.714171 1.446282 17 O 2.640517 5.316940 6.919575 3.384054 1.446644 18 H 1.109963 2.920465 5.008550 1.750311 2.428572 19 H 3.436621 5.302653 5.901774 4.395230 2.428572 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 3.449544 2.703150 0.000000 19 H 3.449544 2.703150 3.921760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265698 0.6766298 0.6007659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968769383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101507386031 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014924 0.000008415 -0.000151249 2 6 0.000007397 -0.000018724 -0.000025456 3 6 0.000022761 0.000011960 0.000093128 4 6 0.000022763 -0.000011963 0.000093130 5 6 0.000007395 0.000018725 -0.000025450 6 6 -0.000014924 -0.000008415 -0.000151235 7 1 0.000003787 -0.000028673 0.000005145 8 1 -0.000011784 -0.000003232 -0.000020781 9 1 0.000000546 -0.000001686 -0.000002226 10 6 0.000010328 0.000011144 0.000195841 11 6 0.000010328 -0.000011147 0.000195845 12 1 0.000000544 0.000001686 -0.000002223 13 1 -0.000011785 0.000003233 -0.000020780 14 1 0.000003786 0.000028672 0.000005139 15 16 -0.000056264 0.000000014 0.000029256 16 8 -0.000279772 -0.000000011 -0.000177107 17 8 0.000287104 -0.000000004 -0.000133418 18 1 0.000006358 0.000004179 0.000046220 19 1 0.000006356 -0.000004172 0.000046221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287104 RMS 0.000080073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057189402 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51653 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152854 0.697880 -0.243086 2 6 0 1.946034 1.409042 -0.175384 3 6 0 0.743177 0.709645 -0.105514 4 6 0 0.743176 -0.709646 -0.105518 5 6 0 1.946032 -1.409043 -0.175392 6 6 0 3.152853 -0.697882 -0.243090 7 1 0 -0.657251 2.064779 0.830093 8 1 0 4.094975 1.242478 -0.295032 9 1 0 1.951423 2.497451 -0.175408 10 6 0 -0.600449 1.348906 -0.016100 11 6 0 -0.600451 -1.348905 -0.016108 12 1 0 1.951420 -2.497452 -0.175422 13 1 0 4.094974 -1.242481 -0.295039 14 1 0 -0.657254 -2.064783 0.830080 15 16 0 -1.747434 0.000001 0.162940 16 8 0 -2.280548 -0.000003 1.507425 17 8 0 -2.667606 0.000004 -0.953320 18 1 0 -0.817089 -1.969738 -0.910361 19 1 0 -0.817087 1.969745 -0.910350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413629 1.393163 0.000000 4 C 2.794029 2.437332 1.419291 0.000000 5 C 2.429017 2.818085 2.437332 1.393163 0.000000 6 C 1.395762 2.429017 2.794029 2.413629 1.402408 7 H 4.187723 2.866717 2.161700 3.245612 4.455954 8 H 1.089439 2.158705 3.399173 3.883459 3.415089 9 H 2.164826 1.088422 2.158933 3.427859 3.906498 10 C 3.816102 2.552169 1.490631 2.459870 3.757157 11 C 4.281138 3.757157 2.459870 1.490631 2.552168 12 H 3.414406 3.906498 3.427859 2.158933 1.088422 13 H 2.157612 3.415089 3.883459 3.399173 2.158705 14 H 4.827102 4.455954 3.245612 2.161700 2.866717 15 S 4.966357 3.967564 2.603614 2.603614 3.967564 16 O 5.750929 4.762484 3.499727 3.499727 4.762484 17 O 5.905015 4.886332 3.585499 3.585499 4.886332 18 H 4.829274 4.426195 3.203328 2.161026 2.913658 19 H 4.221766 2.913658 2.161026 3.203328 4.426195 6 7 8 9 10 6 C 0.000000 7 H 4.827102 0.000000 8 H 2.157612 4.952347 0.000000 9 H 3.414406 2.829031 2.486782 0.000000 10 C 4.281138 1.109839 4.704906 2.802960 0.000000 11 C 3.816102 3.517460 5.370297 4.618646 2.697811 12 H 2.164826 5.350718 4.312332 4.994904 4.618646 13 H 1.089439 5.898095 2.484959 4.312332 5.370297 14 H 4.187723 4.129563 5.898096 5.350718 3.517460 15 S 4.966357 2.428354 5.990595 4.475855 1.779656 16 O 5.750929 2.712416 6.740913 5.194111 2.638829 17 O 5.905016 3.389009 6.907212 5.308278 2.640275 18 H 4.221766 4.396824 5.901300 5.306656 3.443840 19 H 4.829275 1.750348 5.003588 2.912604 1.109980 11 12 13 14 15 11 C 0.000000 12 H 2.802960 0.000000 13 H 4.704906 2.486782 0.000000 14 H 1.109839 2.829031 4.952347 0.000000 15 S 1.779656 4.475855 5.990595 2.428354 0.000000 16 O 2.638829 5.194110 6.740913 2.712416 1.446323 17 O 2.640275 5.308278 6.907212 3.389009 1.446635 18 H 1.109980 2.912604 5.003588 1.750348 2.428454 19 H 3.443840 5.306657 5.901300 4.396824 2.428454 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.444889 2.702988 0.000000 19 H 3.444889 2.702988 3.939483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268056 0.6764034 0.6005461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837076674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101545316700 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016781 0.000008369 -0.000128072 2 6 0.000005357 -0.000018577 -0.000021606 3 6 0.000020641 0.000012092 0.000078867 4 6 0.000020639 -0.000012090 0.000078863 5 6 0.000005361 0.000018576 -0.000021615 6 6 -0.000016783 -0.000008368 -0.000128085 7 1 0.000003248 -0.000027258 0.000000984 8 1 -0.000011907 -0.000003225 -0.000017475 9 1 0.000000385 -0.000001674 -0.000001886 10 6 0.000007112 0.000010023 0.000166689 11 6 0.000007112 -0.000010023 0.000166688 12 1 0.000000386 0.000001674 -0.000001887 13 1 -0.000011905 0.000003224 -0.000017476 14 1 0.000003250 0.000027260 0.000000992 15 16 -0.000051866 -0.000000013 0.000025371 16 8 -0.000230562 0.000000012 -0.000164722 17 8 0.000254189 0.000000004 -0.000101044 18 1 0.000006061 0.000006317 0.000042708 19 1 0.000006063 -0.000006325 0.000042707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254189 RMS 0.000068740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066937524 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76084 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895984 0.725175 0.426635 2 6 0 1.846405 1.414258 -0.077527 3 6 0 0.697455 0.732724 -0.667268 4 6 0 0.697453 -0.732720 -0.667271 5 6 0 1.846401 -1.414259 -0.077534 6 6 0 2.895982 -0.725181 0.426632 7 1 0 -0.543802 2.475908 -0.798369 8 1 0 3.763580 1.231415 0.848713 9 1 0 1.828389 2.504137 -0.077832 10 6 0 -0.429298 1.421902 -1.023568 11 6 0 -0.429303 -1.421892 -1.023575 12 1 0 1.828382 -2.504138 -0.077844 13 1 0 3.763577 -1.231426 0.848708 14 1 0 -0.543809 -2.475900 -0.798382 15 16 0 -1.775479 0.000000 0.359264 16 8 0 -1.377221 -0.000006 1.724208 17 8 0 -3.084206 0.000000 -0.202262 18 1 0 -1.142248 -1.089291 -1.772470 19 1 0 -1.142247 1.089306 -1.772462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353008 0.000000 3 C 2.455649 1.460263 0.000000 4 C 2.855805 2.505474 1.465443 0.000000 5 C 2.435772 2.828516 2.505473 1.460263 0.000000 6 C 1.450356 2.435772 2.855805 2.455649 1.353008 7 H 4.049423 2.712896 2.143968 3.442846 4.622344 8 H 1.089566 2.137034 3.456590 3.944258 3.396042 9 H 2.135170 1.090028 2.182739 3.479036 3.918437 10 C 3.694052 2.464523 1.368024 2.457419 3.757338 11 C 4.215511 3.757339 2.457418 1.368024 2.464524 12 H 3.438420 3.918437 3.479036 2.182739 1.090028 13 H 2.181548 3.396043 3.944258 3.456591 2.137035 14 H 4.855895 4.622346 3.442846 2.143968 2.712896 15 S 4.727894 3.912666 2.775978 2.775977 3.912664 16 O 4.524363 3.954511 3.249666 3.249664 3.954507 17 O 6.056737 5.130947 3.879958 3.879956 5.130943 18 H 4.943245 4.251193 2.815265 2.175571 3.451150 19 H 4.612584 3.451151 2.175571 2.815266 4.251192 6 7 8 9 10 6 C 0.000000 7 H 4.855894 0.000000 8 H 2.181547 4.776524 0.000000 9 H 3.438420 2.479367 2.494649 0.000000 10 C 4.215511 1.083861 4.595862 2.676341 0.000000 11 C 3.694053 3.905979 5.303374 4.626587 2.843794 12 H 2.135171 5.563027 4.307883 5.008275 4.626586 13 H 1.089566 5.916985 2.462841 4.307884 5.303374 14 H 4.049424 4.951808 5.916985 5.563028 3.905980 15 S 4.727893 2.997876 5.695360 4.410173 2.397131 16 O 4.524361 3.631547 5.358239 4.449047 3.235839 17 O 6.056736 3.597099 7.036556 5.515413 3.121681 18 H 4.612584 3.744016 6.026893 4.960767 2.715740 19 H 4.943245 1.797125 5.563982 3.701107 1.086167 11 12 13 14 15 11 C 0.000000 12 H 2.676342 0.000000 13 H 4.595864 2.494650 0.000000 14 H 1.083862 2.479367 4.776526 0.000000 15 S 2.397126 4.410169 5.695359 2.997872 0.000000 16 O 3.235834 4.449040 5.358237 3.631541 1.421859 17 O 3.121674 5.515407 7.036554 3.597090 1.424106 18 H 1.086167 3.701107 5.563983 1.797126 2.476253 19 H 2.715739 4.960767 6.026894 3.744016 2.476253 16 17 18 19 16 O 0.000000 17 O 2.573925 0.000000 18 H 3.669948 2.724575 0.000000 19 H 3.669948 2.724578 2.178598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899175 0.6992492 0.6531740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4178503927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= -0.014230 0.000000 -0.026969 Rot= 0.999997 0.000000 0.002401 0.000000 Ang= 0.28 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) = 0.376841676371E-02 A.U. after 20 cycles NFock= 19 Conv=0.76D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061457 -0.000027259 0.000116893 2 6 -0.000012825 0.000135877 0.000078594 3 6 0.000160834 0.000134027 -0.000144168 4 6 0.000160332 -0.000133652 -0.000144653 5 6 -0.000012221 -0.000135957 0.000079085 6 6 0.000061307 0.000026769 0.000116675 7 1 0.000258881 0.000146388 -0.000377869 8 1 0.000000754 -0.000009311 0.000013763 9 1 0.000014189 0.000010704 0.000024924 10 6 0.001476882 0.001538138 -0.002360618 11 6 0.001477474 -0.001538621 -0.002360396 12 1 0.000014254 -0.000010702 0.000024945 13 1 0.000000422 0.000009524 0.000013606 14 1 0.000258817 -0.000145996 -0.000377915 15 16 -0.003907707 -0.000000041 0.004246780 16 8 0.000247147 0.000000008 0.000982953 17 8 -0.000431948 0.000000034 -0.000401184 18 1 0.000085890 -0.000108136 0.000234263 19 1 0.000086061 0.000108205 0.000234321 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246780 RMS 0.000988968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004120 at pt 20 Maximum DWI gradient std dev = 0.054499574 at pt 27 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895803 0.725955 0.427087 2 6 0 1.847402 1.414799 -0.076500 3 6 0 0.696141 0.734878 -0.668845 4 6 0 0.696139 -0.734873 -0.668849 5 6 0 1.847398 -1.414801 -0.076507 6 6 0 2.895801 -0.725962 0.427084 7 1 0 -0.527333 2.486691 -0.821506 8 1 0 3.763815 1.231067 0.849695 9 1 0 1.829248 2.504774 -0.076419 10 6 0 -0.417805 1.430191 -1.036606 11 6 0 -0.417809 -1.430181 -1.036613 12 1 0 1.829241 -2.504775 -0.076430 13 1 0 3.763812 -1.231078 0.849689 14 1 0 -0.527340 -2.486682 -0.821519 15 16 0 -1.783978 0.000000 0.368529 16 8 0 -1.376244 -0.000006 1.728686 17 8 0 -3.086230 0.000000 -0.203966 18 1 0 -1.147619 -1.088659 -1.764286 19 1 0 -1.147617 1.088674 -1.764279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351759 0.000000 3 C 2.457572 1.462384 0.000000 4 C 2.858954 2.509457 1.469751 0.000000 5 C 2.436308 2.829600 2.509457 1.462384 0.000000 6 C 1.451917 2.436308 2.858954 2.457572 1.351759 7 H 4.046855 2.709862 2.142205 3.449444 4.627743 8 H 1.089578 2.136407 3.458727 3.947345 3.395750 9 H 2.134304 1.090125 2.183445 3.482847 3.919616 10 C 3.690304 2.460325 1.363665 2.462442 3.761238 11 C 4.215610 3.761238 2.462442 1.363665 2.460325 12 H 3.439288 3.919616 3.482847 2.183445 1.090125 13 H 2.182203 3.395750 3.947345 3.458727 2.136407 14 H 4.857773 4.627743 3.449444 2.142205 2.709862 15 S 4.736116 3.922580 2.786967 2.786965 3.922577 16 O 4.524552 3.956294 3.253151 3.253148 3.956290 17 O 6.058874 5.134065 3.881042 3.881040 5.134062 18 H 4.944108 4.252773 2.815090 2.173613 3.453273 19 H 4.613339 3.453273 2.173613 2.815090 4.252773 6 7 8 9 10 6 C 0.000000 7 H 4.857773 0.000000 8 H 2.182203 4.773202 0.000000 9 H 3.439288 2.471630 2.494507 0.000000 10 C 4.215609 1.083723 4.591702 2.669444 0.000000 11 C 3.690304 3.924303 5.303431 4.631966 2.860372 12 H 2.134304 5.569857 4.307760 5.009548 4.631966 13 H 1.089578 5.918498 2.462145 4.307760 5.303431 14 H 4.046855 4.973372 5.918499 5.569857 3.924303 15 S 4.736115 3.029682 5.703075 4.418968 2.426166 16 O 4.524550 3.661665 5.358020 4.450562 3.257439 17 O 6.058873 3.621179 7.039094 5.518341 3.139941 18 H 4.613339 3.749228 6.027953 4.962196 2.721535 19 H 4.944108 1.796670 5.565546 3.703503 1.085711 11 12 13 14 15 11 C 0.000000 12 H 2.669445 0.000000 13 H 4.591702 2.494507 0.000000 14 H 1.083723 2.471631 4.773203 0.000000 15 S 2.426162 4.418964 5.703073 3.029677 0.000000 16 O 3.257435 4.450556 5.358017 3.661658 1.419956 17 O 3.139935 5.518335 7.039092 3.621171 1.422537 18 H 1.085711 3.703504 5.565546 1.796670 2.477707 19 H 2.721535 4.962196 6.027953 3.749228 2.477708 16 17 18 19 16 O 0.000000 17 O 2.580542 0.000000 18 H 3.665827 2.716246 0.000000 19 H 3.665829 2.716249 2.177333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745226 0.6972200 0.6516939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1098750945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000256 0.000000 -0.000267 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.318129106546E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.09D-08 Max=6.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-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 0.000024292 0.000083756 0.000164040 2 6 0.000141437 0.000160140 0.000195514 3 6 -0.000052677 0.000357861 -0.000336983 4 6 -0.000052657 -0.000357838 -0.000336989 5 6 0.000141429 -0.000160143 0.000195513 6 6 0.000024303 -0.000083771 0.000164043 7 1 0.000408059 0.000217197 -0.000587530 8 1 0.000002400 -0.000010721 0.000024784 9 1 0.000020852 0.000013891 0.000035843 10 6 0.002754883 0.002283629 -0.003675908 11 6 0.002754926 -0.002283636 -0.003675967 12 1 0.000020848 -0.000013891 0.000035845 13 1 0.000002402 0.000010719 0.000024783 14 1 0.000408070 -0.000217204 -0.000587534 15 16 -0.006247226 -0.000000003 0.006826901 16 8 0.000337988 0.000000004 0.001652302 17 8 -0.000712347 0.000000024 -0.000608540 18 1 0.000011518 -0.000082095 0.000244946 19 1 0.000011501 0.000082082 0.000244938 ------------------------------------------------------------------- Cartesian Forces: Max 0.006826901 RMS 0.001589289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030186012 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895701 0.726582 0.427623 2 6 0 1.848322 1.415246 -0.075614 3 6 0 0.695175 0.736696 -0.670345 4 6 0 0.695174 -0.736691 -0.670349 5 6 0 1.848318 -1.415247 -0.075621 6 6 0 2.895699 -0.726588 0.427619 7 1 0 -0.509908 2.497325 -0.846060 8 1 0 3.763951 1.230752 0.850880 9 1 0 1.830048 2.505298 -0.074961 10 6 0 -0.406652 1.438097 -1.049815 11 6 0 -0.406656 -1.438087 -1.049823 12 1 0 1.830041 -2.505299 -0.074972 13 1 0 3.763947 -1.230762 0.850874 14 1 0 -0.509915 -2.497316 -0.846072 15 16 0 -1.792554 0.000000 0.377938 16 8 0 -1.375400 -0.000006 1.733374 17 8 0 -3.088249 0.000000 -0.205601 18 1 0 -1.151671 -1.088946 -1.757618 19 1 0 -1.151669 1.088960 -1.757611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350744 0.000000 3 C 2.459258 1.464200 0.000000 4 C 2.861649 2.512826 1.473387 0.000000 5 C 2.436740 2.830494 2.512826 1.464200 0.000000 6 C 1.453170 2.436739 2.861649 2.459258 1.350744 7 H 4.044252 2.706609 2.140775 3.455713 4.632821 8 H 1.089583 2.135899 3.460578 3.949982 3.395492 9 H 2.133550 1.090205 2.184118 3.486104 3.920588 10 C 3.687087 2.456521 1.360141 2.467330 3.765039 11 C 4.215946 3.765039 2.467330 1.360141 2.456521 12 H 3.439955 3.920588 3.486104 2.184118 1.090205 13 H 2.182702 3.395491 3.949982 3.460578 2.135899 14 H 4.859428 4.632821 3.455713 2.140775 2.706609 15 S 4.744484 3.932507 2.798288 2.798287 3.932504 16 O 4.524955 3.958252 3.256974 3.256971 3.958248 17 O 6.061069 5.137076 3.882398 3.882395 5.137073 18 H 4.944961 4.254418 2.815310 2.171882 3.454783 19 H 4.613868 3.454783 2.171882 2.815310 4.254418 6 7 8 9 10 6 C 0.000000 7 H 4.859428 0.000000 8 H 2.182702 4.769663 0.000000 9 H 3.439955 2.463748 2.494319 0.000000 10 C 4.215946 1.083578 4.587980 2.663097 0.000000 11 C 3.687087 3.942036 5.303709 4.637185 2.876184 12 H 2.133550 5.576395 4.307584 5.010597 4.637185 13 H 1.089583 5.919802 2.461514 4.307584 5.303709 14 H 4.044252 4.994641 5.919803 5.576395 3.942036 15 S 4.744483 3.062676 5.710794 4.427740 2.455062 16 O 4.524954 3.693130 5.357843 4.452136 3.279139 17 O 6.061068 3.646184 7.041559 5.521162 3.157813 18 H 4.613868 3.755547 6.028980 4.963927 2.728000 19 H 4.944961 1.796183 5.566655 3.705127 1.085321 11 12 13 14 15 11 C 0.000000 12 H 2.663097 0.000000 13 H 4.587980 2.494319 0.000000 14 H 1.083578 2.463748 4.769663 0.000000 15 S 2.455058 4.427736 5.710793 3.062671 0.000000 16 O 3.279135 4.452130 5.357841 3.693124 1.418176 17 O 3.157808 5.521157 7.041556 3.646176 1.421036 18 H 1.085321 3.705127 5.566655 1.796183 2.481357 19 H 2.727999 4.963927 6.028980 3.755546 2.481358 16 17 18 19 16 O 0.000000 17 O 2.587176 0.000000 18 H 3.663723 2.710147 0.000000 19 H 3.663725 2.710150 2.177906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592990 0.6951113 0.6502223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7979051838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.238069227851E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027835 0.000103854 0.000216512 2 6 0.000208510 0.000147291 0.000221211 3 6 -0.000081069 0.000411715 -0.000429419 4 6 -0.000081060 -0.000411708 -0.000429432 5 6 0.000208510 -0.000147292 0.000221214 6 6 0.000027839 -0.000103863 0.000216512 7 1 0.000514670 0.000252991 -0.000739426 8 1 0.000000783 -0.000010509 0.000036466 9 1 0.000022962 0.000012952 0.000043097 10 6 0.003402380 0.002601222 -0.004500041 11 6 0.003402424 -0.002601231 -0.004500087 12 1 0.000022962 -0.000012953 0.000043098 13 1 0.000000784 0.000010508 0.000036466 14 1 0.000514675 -0.000252991 -0.000739431 15 16 -0.007668059 -0.000000004 0.008437345 16 8 0.000336808 0.000000000 0.002128181 17 8 -0.000876189 0.000000019 -0.000698073 18 1 0.000007617 -0.000089768 0.000217904 19 1 0.000007616 0.000089765 0.000217905 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437345 RMS 0.001946696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002224 at pt 67 Maximum DWI gradient std dev = 0.016380296 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895679 0.727071 0.428254 2 6 0 1.849186 1.415582 -0.074866 3 6 0 0.694544 0.738198 -0.671801 4 6 0 0.694542 -0.738194 -0.671805 5 6 0 1.849183 -1.415583 -0.074873 6 6 0 2.895677 -0.727077 0.428250 7 1 0 -0.491710 2.507590 -0.871904 8 1 0 3.763983 1.230482 0.852293 9 1 0 1.830787 2.505695 -0.073488 10 6 0 -0.395811 1.445494 -1.063230 11 6 0 -0.395814 -1.445484 -1.063238 12 1 0 1.830780 -2.505696 -0.073499 13 1 0 3.763979 -1.230493 0.852287 14 1 0 -0.491716 -2.507581 -0.871917 15 16 0 -1.801194 0.000000 0.387492 16 8 0 -1.374749 -0.000006 1.738309 17 8 0 -3.090269 0.000000 -0.207119 18 1 0 -1.154319 -1.089957 -1.752679 19 1 0 -1.154317 1.089971 -1.752671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349935 0.000000 3 C 2.460740 1.465736 0.000000 4 C 2.863937 2.515609 1.476392 0.000000 5 C 2.437059 2.831166 2.515609 1.465735 0.000000 6 C 1.454148 2.437059 2.863937 2.460740 1.349935 7 H 4.041665 2.703247 2.139622 3.461552 4.637491 8 H 1.089580 2.135493 3.462176 3.952218 3.395255 9 H 2.132896 1.090269 2.184737 3.488818 3.921322 10 C 3.684367 2.453114 1.357334 2.471957 3.768635 11 C 4.216452 3.768635 2.471957 1.357334 2.453115 12 H 3.440428 3.921322 3.488818 2.184737 1.090269 13 H 2.183072 3.395255 3.952218 3.462176 2.135493 14 H 4.860850 4.637491 3.461552 2.139622 2.703247 15 S 4.752990 3.942452 2.809938 2.809936 3.942450 16 O 4.525643 3.960461 3.261219 3.261217 3.960457 17 O 6.063324 5.139998 3.884028 3.884026 5.139995 18 H 4.945759 4.256034 2.815802 2.170325 3.455732 19 H 4.614174 3.455732 2.170325 2.815802 4.256034 6 7 8 9 10 6 C 0.000000 7 H 4.860849 0.000000 8 H 2.183072 4.766002 0.000000 9 H 3.440428 2.455904 2.494089 0.000000 10 C 4.216452 1.083443 4.584685 2.657321 0.000000 11 C 3.684367 3.958863 5.304146 4.642110 2.890978 12 H 2.132896 5.582513 4.307365 5.011392 4.642109 13 H 1.089580 5.920894 2.460975 4.307365 5.304146 14 H 4.041666 5.015170 5.920894 5.582513 3.958863 15 S 4.752989 3.096584 5.718507 4.436474 2.483778 16 O 4.525641 3.725722 5.357769 4.453831 3.300972 17 O 6.063323 3.671846 7.043948 5.523872 3.175293 18 H 4.614174 3.762599 6.029926 4.965808 2.734810 19 H 4.945759 1.795673 5.567338 3.706046 1.084923 11 12 13 14 15 11 C 0.000000 12 H 2.657321 0.000000 13 H 4.584685 2.494089 0.000000 14 H 1.083443 2.455904 4.766002 0.000000 15 S 2.483775 4.436470 5.718505 3.096580 0.000000 16 O 3.300968 4.453824 5.357766 3.725716 1.416532 17 O 3.175287 5.523866 7.043946 3.671838 1.419604 18 H 1.084923 3.706046 5.567338 1.795673 2.487325 19 H 2.734809 4.965808 6.029926 3.762599 2.487326 16 17 18 19 16 O 0.000000 17 O 2.593781 0.000000 18 H 3.663820 2.706412 0.000000 19 H 3.663821 2.706414 2.179928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442879 0.6929162 0.6487673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4831933268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000342 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.146264741255E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-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 0.000040113 0.000096483 0.000264016 2 6 0.000241513 0.000113940 0.000211552 3 6 -0.000048712 0.000396877 -0.000487281 4 6 -0.000048706 -0.000396871 -0.000487289 5 6 0.000241515 -0.000113943 0.000211555 6 6 0.000040116 -0.000096488 0.000264018 7 1 0.000577206 0.000255152 -0.000832185 8 1 -0.000001736 -0.000009263 0.000046637 9 1 0.000022649 0.000010057 0.000046223 10 6 0.003696771 0.002621178 -0.004948560 11 6 0.003696803 -0.002621181 -0.004948611 12 1 0.000022648 -0.000010057 0.000046223 13 1 -0.000001735 0.000009263 0.000046637 14 1 0.000577211 -0.000255150 -0.000832188 15 16 -0.008398806 -0.000000002 0.009317438 16 8 0.000257469 -0.000000005 0.002441242 17 8 -0.000956245 0.000000014 -0.000692377 18 1 0.000020964 -0.000096671 0.000166474 19 1 0.000020962 0.000096668 0.000166475 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317438 RMS 0.002128667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011094068 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97700 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895720 0.727451 0.428986 2 6 0 1.850017 1.415810 -0.074235 3 6 0 0.694216 0.739434 -0.673276 4 6 0 0.694214 -0.739430 -0.673279 5 6 0 1.850013 -1.415812 -0.074242 6 6 0 2.895718 -0.727458 0.428983 7 1 0 -0.473003 2.517271 -0.898754 8 1 0 3.763916 1.230261 0.853935 9 1 0 1.831469 2.505972 -0.072026 10 6 0 -0.385219 1.452307 -1.076854 11 6 0 -0.385223 -1.452297 -1.076861 12 1 0 1.831462 -2.505973 -0.072038 13 1 0 3.763913 -1.230272 0.853929 14 1 0 -0.473009 -2.517262 -0.898767 15 16 0 -1.809874 0.000000 0.397177 16 8 0 -1.374353 -0.000006 1.743496 17 8 0 -3.092284 0.000000 -0.208476 18 1 0 -1.155704 -1.091407 -1.749411 19 1 0 -1.155703 1.091421 -1.749403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349283 0.000000 3 C 2.462062 1.467042 0.000000 4 C 2.865896 2.517895 1.478864 0.000000 5 C 2.437277 2.831622 2.517895 1.467042 0.000000 6 C 1.454909 2.437277 2.865896 2.462062 1.349283 7 H 4.039139 2.699901 2.138678 3.466891 4.641698 8 H 1.089570 2.135167 3.463574 3.954129 3.395031 9 H 2.132318 1.090322 2.185292 3.491058 3.921828 10 C 3.682055 2.450073 1.355080 2.476238 3.771949 11 C 4.217045 3.771949 2.476238 1.355080 2.450073 12 H 3.440742 3.921828 3.491058 2.185292 1.090322 13 H 2.183350 3.395031 3.954129 3.463574 2.135167 14 H 4.862040 4.641698 3.466891 2.138678 2.699902 15 S 4.761598 3.952411 2.821896 2.821894 3.952408 16 O 4.526660 3.962984 3.265966 3.265964 3.962980 17 O 6.065619 5.142848 3.885921 3.885919 5.142844 18 H 4.946483 4.257548 2.816425 2.168904 3.456265 19 H 4.614313 3.456265 2.168904 2.816425 4.257547 6 7 8 9 10 6 C 0.000000 7 H 4.862040 0.000000 8 H 2.183350 4.762331 0.000000 9 H 3.440742 2.448305 2.493831 0.000000 10 C 4.217045 1.083317 4.581765 2.652093 0.000000 11 C 3.682055 3.974531 5.304663 4.646645 2.904604 12 H 2.132318 5.588113 4.307116 5.011945 4.646645 13 H 1.089570 5.921776 2.460533 4.307116 5.304663 14 H 4.039139 5.034533 5.921776 5.588113 3.974531 15 S 4.761597 3.131025 5.726195 4.445158 2.512290 16 O 4.526658 3.759069 5.357862 4.455709 3.322946 17 O 6.065618 3.697806 7.046258 5.526469 3.192409 18 H 4.614313 3.769914 6.030772 4.967691 2.741616 19 H 4.946483 1.795197 5.567701 3.706446 1.084530 11 12 13 14 15 11 C 0.000000 12 H 2.652093 0.000000 13 H 4.581765 2.493831 0.000000 14 H 1.083317 2.448305 4.762331 0.000000 15 S 2.512287 4.445154 5.726193 3.131020 0.000000 16 O 3.322942 4.455703 5.357859 3.759062 1.415010 17 O 3.192404 5.526464 7.046255 3.697798 1.418236 18 H 1.084530 3.706446 5.567701 1.795197 2.495385 19 H 2.741615 4.967691 6.030773 3.769914 2.495385 16 17 18 19 16 O 0.000000 17 O 2.600285 0.000000 18 H 3.665973 2.704808 0.000000 19 H 3.665974 2.704811 2.182828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295244 0.6906369 0.6473352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1674918193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.493692217788E-03 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053361 0.000078821 0.000306041 2 6 0.000255219 0.000074688 0.000185830 3 6 0.000016919 0.000349922 -0.000533069 4 6 0.000016923 -0.000349918 -0.000533077 5 6 0.000255221 -0.000074691 0.000185833 6 6 0.000053363 -0.000078825 0.000306043 7 1 0.000601926 0.000234627 -0.000875645 8 1 -0.000004504 -0.000007573 0.000055057 9 1 0.000021152 0.000006565 0.000046266 10 6 0.003762027 0.002451537 -0.005135772 11 6 0.003762056 -0.002451536 -0.005135820 12 1 0.000021152 -0.000006565 0.000046267 13 1 -0.000004503 0.000007573 0.000055058 14 1 0.000601929 -0.000234625 -0.000875649 15 16 -0.008638766 -0.000000003 0.009674506 16 8 0.000121262 -0.000000007 0.002631691 17 8 -0.000979505 0.000000012 -0.000618273 18 1 0.000042383 -0.000097601 0.000107356 19 1 0.000042383 0.000097600 0.000107357 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674506 RMS 0.002189450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008585557 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895811 0.727748 0.429830 2 6 0 1.850832 1.415942 -0.073705 3 6 0 0.694185 0.740446 -0.674834 4 6 0 0.694184 -0.740441 -0.674837 5 6 0 1.850828 -1.415943 -0.073712 6 6 0 2.895809 -0.727754 0.429827 7 1 0 -0.454065 2.526190 -0.926334 8 1 0 3.763754 1.230087 0.855814 9 1 0 1.832102 2.506141 -0.070595 10 6 0 -0.374832 1.458472 -1.090694 11 6 0 -0.374836 -1.458463 -1.090702 12 1 0 1.832095 -2.506142 -0.070607 13 1 0 3.763751 -1.230097 0.855808 14 1 0 -0.454072 -2.526181 -0.926347 15 16 0 -1.818569 0.000000 0.406981 16 8 0 -1.374276 -0.000006 1.748945 17 8 0 -3.094296 0.000000 -0.209628 18 1 0 -1.155931 -1.093026 -1.747762 19 1 0 -1.155929 1.093040 -1.747755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348755 0.000000 3 C 2.463249 1.468156 0.000000 4 C 2.867583 2.519759 1.480888 0.000000 5 C 2.437407 2.831885 2.519759 1.468155 0.000000 6 C 1.455502 2.437407 2.867583 2.463249 1.348755 7 H 4.036737 2.696697 2.137899 3.471686 4.645418 8 H 1.089556 2.134905 3.464806 3.955773 3.394816 9 H 2.131803 1.090364 2.185780 3.492887 3.922130 10 C 3.680090 2.447377 1.353255 2.480111 3.774928 11 C 4.217661 3.774928 2.480112 1.353256 2.447377 12 H 3.440926 3.922130 3.492887 2.185780 1.090364 13 H 2.183560 3.394816 3.955773 3.464806 2.134905 14 H 4.863022 4.645418 3.471686 2.137899 2.696698 15 S 4.770275 3.962380 2.834170 2.834169 3.962378 16 O 4.528060 3.965890 3.271315 3.271313 3.965886 17 O 6.067941 5.145644 3.888093 3.888091 5.145641 18 H 4.947094 4.258874 2.817042 2.167581 3.456490 19 H 4.614316 3.456490 2.167581 2.817042 4.258874 6 7 8 9 10 6 C 0.000000 7 H 4.863022 0.000000 8 H 2.183560 4.758775 0.000000 9 H 3.440926 2.441158 2.493558 0.000000 10 C 4.217661 1.083195 4.579187 2.647408 0.000000 11 C 3.680090 3.988828 5.305200 4.650728 2.916935 12 H 2.131803 5.593135 4.306851 5.012283 4.650728 13 H 1.089556 5.922474 2.460184 4.306851 5.305200 14 H 4.036737 5.052370 5.922474 5.593135 3.988828 15 S 4.770274 3.165634 5.733838 4.453787 2.540581 16 O 4.528059 3.792831 5.358187 4.457842 3.345086 17 O 6.067939 3.723724 7.048485 5.528966 3.209190 18 H 4.614316 3.777046 6.031481 4.969429 2.748089 19 H 4.947094 1.794788 5.567822 3.706487 1.084151 11 12 13 14 15 11 C 0.000000 12 H 2.647408 0.000000 13 H 4.579187 2.493558 0.000000 14 H 1.083195 2.441158 4.758775 0.000000 15 S 2.540578 4.453783 5.733837 3.165629 0.000000 16 O 3.345082 4.457836 5.358184 3.792825 1.413599 17 O 3.209185 5.528960 7.048482 3.723716 1.416928 18 H 1.084151 3.706487 5.567822 1.794788 2.505337 19 H 2.748089 4.969429 6.031481 3.777046 2.505338 16 17 18 19 16 O 0.000000 17 O 2.606622 0.000000 18 H 3.670058 2.705147 0.000000 19 H 3.670059 2.705150 2.186066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150251 0.6882734 0.6459296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8519117827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.480743652645E-03 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063085 0.000059805 0.000342649 2 6 0.000259119 0.000038561 0.000154541 3 6 0.000099370 0.000293308 -0.000579310 4 6 0.000099374 -0.000293307 -0.000579318 5 6 0.000259121 -0.000038562 0.000154544 6 6 0.000063086 -0.000059807 0.000342652 7 1 0.000596279 0.000200423 -0.000879599 8 1 -0.000007260 -0.000005827 0.000061912 9 1 0.000019188 0.000003306 0.000044239 10 6 0.003681519 0.002168953 -0.005139604 11 6 0.003681542 -0.002168947 -0.005139646 12 1 0.000019188 -0.000003306 0.000044239 13 1 -0.000007260 0.000005827 0.000061912 14 1 0.000596283 -0.000200421 -0.000879603 15 16 -0.008533606 -0.000000001 0.009660274 16 8 -0.000053347 -0.000000009 0.002730704 17 8 -0.000965915 0.000000008 -0.000497885 18 1 0.000065117 -0.000090643 0.000048649 19 1 0.000065116 0.000090641 0.000048650 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660274 RMS 0.002167585 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= -0.0001838832 Current lowest Hessian eigenvalue = 0.0000546932 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007307137 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46555 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895937 0.727979 0.430798 2 6 0 1.851647 1.415992 -0.073263 3 6 0 0.694466 0.741270 -0.676544 4 6 0 0.694464 -0.741265 -0.676548 5 6 0 1.851643 -1.415994 -0.073270 6 6 0 2.895935 -0.727985 0.430794 7 1 0 -0.435171 2.534200 -0.954377 8 1 0 3.763493 1.229955 0.857950 9 1 0 1.832693 2.506219 -0.069207 10 6 0 -0.364619 1.463938 -1.104760 11 6 0 -0.364623 -1.463928 -1.104768 12 1 0 1.832686 -2.506221 -0.069218 13 1 0 3.763490 -1.229966 0.857945 14 1 0 -0.435177 -2.534191 -0.954391 15 16 0 -1.827257 0.000000 0.416893 16 8 0 -1.374586 -0.000006 1.754672 17 8 0 -3.096308 0.000000 -0.210530 18 1 0 -1.155079 -1.094563 -1.747690 19 1 0 -1.155077 1.094578 -1.747683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348325 0.000000 3 C 2.464317 1.469104 0.000000 4 C 2.869038 2.521267 1.482536 0.000000 5 C 2.437468 2.831986 2.521267 1.469104 0.000000 6 C 1.455964 2.437468 2.869038 2.464317 1.348325 7 H 4.034530 2.693750 2.137257 3.475908 4.648645 8 H 1.089538 2.134695 3.465893 3.957188 3.394611 9 H 2.131345 1.090399 2.186199 3.494365 3.922261 10 C 3.678424 2.445020 1.351769 2.483535 3.777539 11 C 4.218254 3.777539 2.483535 1.351769 2.445020 12 H 3.441012 3.922261 3.494365 2.186199 1.090399 13 H 2.183724 3.394611 3.957188 3.465893 2.134695 14 H 4.863828 4.648645 3.475909 2.137257 2.693750 15 S 4.778987 3.972358 2.846783 2.846782 3.972356 16 O 4.529898 3.969254 3.277389 3.277386 3.969250 17 O 6.070277 5.148412 3.890581 3.890579 5.148408 18 H 4.947545 4.259929 2.817526 2.166327 3.456498 19 H 4.614205 3.456498 2.166327 2.817526 4.259929 6 7 8 9 10 6 C 0.000000 7 H 4.863828 0.000000 8 H 2.183724 4.755457 0.000000 9 H 3.441012 2.434649 2.493283 0.000000 10 C 4.218254 1.083076 4.576930 2.643275 0.000000 11 C 3.678424 4.001578 5.305715 4.654316 2.927866 12 H 2.131345 5.597546 4.306584 5.012440 4.654316 13 H 1.089538 5.923024 2.459920 4.306584 5.305715 14 H 4.034530 5.068392 5.923024 5.597546 4.001578 15 S 4.778986 3.200072 5.741412 4.462361 2.568628 16 O 4.529896 3.826702 5.358803 4.460307 3.367419 17 O 6.070275 3.749284 7.050625 5.531380 3.225661 18 H 4.614205 3.783588 6.032006 4.970887 2.753927 19 H 4.947545 1.794467 5.567763 3.706317 1.083790 11 12 13 14 15 11 C 0.000000 12 H 2.643275 0.000000 13 H 4.576930 2.493283 0.000000 14 H 1.083076 2.434649 4.755457 0.000000 15 S 2.568626 4.462357 5.741410 3.200067 0.000000 16 O 3.367415 4.460300 5.358800 3.826696 1.412290 17 O 3.225656 5.531374 7.050623 3.749276 1.415680 18 H 1.083790 3.706317 5.567763 1.794467 2.517005 19 H 2.753927 4.970887 6.032006 3.783587 2.517005 16 17 18 19 16 O 0.000000 17 O 2.612727 0.000000 18 H 3.675973 2.707269 0.000000 19 H 3.675974 2.707272 2.189141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007941 0.6858243 0.6445522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5371091805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.143014260203E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067231 0.000043114 0.000374413 2 6 0.000258546 0.000010422 0.000122221 3 6 0.000190098 0.000238129 -0.000631124 4 6 0.000190101 -0.000238128 -0.000631130 5 6 0.000258547 -0.000010423 0.000122223 6 6 0.000067231 -0.000043115 0.000374416 7 1 0.000567723 0.000159820 -0.000853437 8 1 -0.000009962 -0.000004269 0.000067575 9 1 0.000017160 0.000000720 0.000040930 10 6 0.003508811 0.001828203 -0.005014961 11 6 0.003508831 -0.001828196 -0.005014999 12 1 0.000017160 -0.000000720 0.000040931 13 1 -0.000009962 0.000004269 0.000067576 14 1 0.000567726 -0.000159817 -0.000853441 15 16 -0.008190218 0.000000000 0.009385792 16 8 -0.000250589 -0.000000012 0.002762761 17 8 -0.000930100 0.000000006 -0.000349111 18 1 0.000085833 -0.000076579 -0.000005317 19 1 0.000085832 0.000076578 -0.000005316 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385792 RMS 0.002090476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006531761 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70982 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896084 0.728159 0.431905 2 6 0 1.852480 1.415982 -0.072904 3 6 0 0.695083 0.741937 -0.678481 4 6 0 0.695081 -0.741932 -0.678485 5 6 0 1.852476 -1.415983 -0.072910 6 6 0 2.896082 -0.728166 0.431902 7 1 0 -0.416585 2.541194 -0.982623 8 1 0 3.763122 1.229859 0.860376 9 1 0 1.833254 2.506228 -0.067871 10 6 0 -0.354564 1.468658 -1.119051 11 6 0 -0.354567 -1.468649 -1.119059 12 1 0 1.833247 -2.506229 -0.067883 13 1 0 3.763119 -1.229870 0.860370 14 1 0 -0.416592 -2.541185 -0.982637 15 16 0 -1.835910 0.000000 0.426898 16 8 0 -1.375355 -0.000006 1.760697 17 8 0 -3.098328 0.000000 -0.211135 18 1 0 -1.153207 -1.095795 -1.749158 19 1 0 -1.153205 1.095810 -1.749151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347976 0.000000 3 C 2.465269 1.469908 0.000000 4 C 2.870287 2.522478 1.483869 0.000000 5 C 2.437479 2.831966 2.522478 1.469908 0.000000 6 C 1.456325 2.437479 2.870287 2.465269 1.347976 7 H 4.032587 2.691162 2.136735 3.479543 4.651395 8 H 1.089516 2.134527 3.466845 3.958400 3.394418 9 H 2.130941 1.090427 2.186550 3.495544 3.922262 10 C 3.677025 2.442998 1.350549 2.486476 3.779761 11 C 4.218789 3.779761 2.486476 1.350549 2.442998 12 H 3.441029 3.922262 3.495544 2.186550 1.090427 13 H 2.183852 3.394418 3.958400 3.466845 2.134527 14 H 4.864500 4.651395 3.479543 2.136735 2.691162 15 S 4.787693 3.982340 2.859765 2.859764 3.982337 16 O 4.532229 3.973165 3.284324 3.284322 3.973161 17 O 6.072618 5.151176 3.893437 3.893435 5.151173 18 H 4.947787 4.260635 2.817762 2.165116 3.456365 19 H 4.613991 3.456365 2.165116 2.817762 4.260635 6 7 8 9 10 6 C 0.000000 7 H 4.864500 0.000000 8 H 2.183852 4.752494 0.000000 9 H 3.441029 2.428945 2.493021 0.000000 10 C 4.218789 1.082955 4.574985 2.639711 0.000000 11 C 3.677025 4.012642 5.306173 4.657381 2.937307 12 H 2.130941 5.601337 4.306325 5.012457 4.657381 13 H 1.089516 5.923468 2.459729 4.306325 5.306173 14 H 4.032588 5.082379 5.923468 5.601337 4.012642 15 S 4.787692 3.234022 5.748880 4.470877 2.596401 16 O 4.532227 3.860407 5.359767 4.463188 3.389976 17 O 6.072616 3.774203 7.052673 5.533733 3.241838 18 H 4.613991 3.789179 6.032299 4.971946 2.758856 19 H 4.947787 1.794244 5.567574 3.706065 1.083453 11 12 13 14 15 11 C 0.000000 12 H 2.639711 0.000000 13 H 4.574985 2.493021 0.000000 14 H 1.082955 2.428944 4.752494 0.000000 15 S 2.596399 4.470873 5.748878 3.234018 0.000000 16 O 3.389972 4.463181 5.359764 3.860401 1.411074 17 O 3.241833 5.533728 7.052670 3.774195 1.414491 18 H 1.083453 3.706065 5.567573 1.794244 2.530231 19 H 2.758856 4.971946 6.032299 3.789178 2.530232 16 17 18 19 16 O 0.000000 17 O 2.618541 0.000000 18 H 3.683638 2.711048 0.000000 19 H 3.683639 2.711051 2.191604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868282 0.6832878 0.6432037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2234096727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.233473170539E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065076 0.000029926 0.000402058 2 6 0.000256529 -0.000007960 0.000090133 3 6 0.000283556 0.000189225 -0.000689079 4 6 0.000283558 -0.000189224 -0.000689085 5 6 0.000256531 0.000007958 0.000090136 6 6 0.000065076 -0.000029928 0.000402060 7 1 0.000523251 0.000118341 -0.000805626 8 1 -0.000012682 -0.000003033 0.000072436 9 1 0.000015335 -0.000001042 0.000036843 10 6 0.003279811 0.001468689 -0.004801207 11 6 0.003279829 -0.001468679 -0.004801239 12 1 0.000015335 0.000001042 0.000036843 13 1 -0.000012682 0.000003033 0.000072436 14 1 0.000523254 -0.000118339 -0.000805630 15 16 -0.007687806 0.000000001 0.008933082 16 8 -0.000457258 -0.000000014 0.002746644 17 8 -0.000882510 0.000000003 -0.000186191 18 1 0.000102898 -0.000057347 -0.000052308 19 1 0.000102898 0.000057347 -0.000052307 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933082 RMS 0.001977884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030376 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95408 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896232 0.728301 0.433172 2 6 0 1.853348 1.415933 -0.072629 3 6 0 0.696071 0.742472 -0.680720 4 6 0 0.696069 -0.742467 -0.680724 5 6 0 1.853344 -1.415934 -0.072635 6 6 0 2.896230 -0.728308 0.433168 7 1 0 -0.398557 2.547100 -1.010820 8 1 0 3.762623 1.229791 0.863136 9 1 0 1.833797 2.506189 -0.066601 10 6 0 -0.344661 1.472598 -1.133556 11 6 0 -0.344665 -1.472589 -1.133564 12 1 0 1.833790 -2.506190 -0.066613 13 1 0 3.762620 -1.229802 0.863131 14 1 0 -0.398563 -2.547091 -1.010834 15 16 0 -1.844494 0.000000 0.436975 16 8 0 -1.376659 -0.000006 1.767045 17 8 0 -3.100366 0.000000 -0.211396 18 1 0 -1.150367 -1.096525 -1.752131 19 1 0 -1.150365 1.096540 -1.752123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347694 0.000000 3 C 2.466103 1.470583 0.000000 4 C 2.871348 2.523443 1.484939 0.000000 5 C 2.437458 2.831866 2.523443 1.470583 0.000000 6 C 1.456609 2.437458 2.871348 2.466103 1.347694 7 H 4.030976 2.689017 2.136319 3.482588 4.653695 8 H 1.089493 2.134394 3.467667 3.959427 3.394242 9 H 2.130592 1.090448 2.186838 3.496475 3.922176 10 C 3.675868 2.441315 1.349544 2.488914 3.781587 11 C 4.219240 3.781587 2.488914 1.349544 2.441315 12 H 3.441003 3.922176 3.496475 2.186838 1.090448 13 H 2.183956 3.394242 3.959427 3.467667 2.134394 14 H 4.865081 4.653695 3.482588 2.136319 2.689017 15 S 4.796345 3.992317 2.873148 2.873146 3.992315 16 O 4.535112 3.977716 3.292269 3.292266 3.977712 17 O 6.074955 5.153969 3.896724 3.896722 5.153966 18 H 4.947777 4.260924 2.817652 2.163930 3.456154 19 H 4.613682 3.456154 2.163930 2.817652 4.260924 6 7 8 9 10 6 C 0.000000 7 H 4.865081 0.000000 8 H 2.183956 4.749993 0.000000 9 H 3.441003 2.424176 2.492784 0.000000 10 C 4.219240 1.082831 4.573349 2.636737 0.000000 11 C 3.675868 4.021923 5.306551 4.659912 2.945187 12 H 2.130592 5.604519 4.306087 5.012378 4.659911 13 H 1.089493 5.923856 2.459594 4.306087 5.306551 14 H 4.030976 5.094190 5.923856 5.604519 4.021923 15 S 4.796344 3.267195 5.756194 4.479330 2.623855 16 O 4.535111 3.893709 5.361126 4.466576 3.412780 17 O 6.074953 3.798232 7.054617 5.536056 3.257734 18 H 4.613682 3.793516 6.032316 4.972504 2.762642 19 H 4.947777 1.794121 5.567297 3.705849 1.083146 11 12 13 14 15 11 C 0.000000 12 H 2.636737 0.000000 13 H 4.573349 2.492784 0.000000 14 H 1.082831 2.424175 4.749993 0.000000 15 S 2.623852 4.479327 5.756192 3.267191 0.000000 16 O 3.412777 4.466569 5.361123 3.893703 1.409949 17 O 3.257730 5.536050 7.054615 3.798225 1.413364 18 H 1.083146 3.705849 5.567297 1.794121 2.544871 19 H 2.762642 4.972504 6.032316 3.793516 2.544871 16 17 18 19 16 O 0.000000 17 O 2.624004 0.000000 18 H 3.692988 2.716382 0.000000 19 H 3.692989 2.716384 2.193065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731194 0.6806630 0.6418839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9109159501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.318264983844E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056675 0.000020279 0.000426289 2 6 0.000254805 -0.000017005 0.000057861 3 6 0.000375059 0.000148182 -0.000750900 4 6 0.000375061 -0.000148181 -0.000750906 5 6 0.000254806 0.000017004 0.000057865 6 6 0.000056676 -0.000020281 0.000426291 7 1 0.000469127 0.000079900 -0.000743553 8 1 -0.000015517 -0.000002157 0.000076799 9 1 0.000013886 -0.000002001 0.000032192 10 6 0.003019711 0.001118817 -0.004527552 11 6 0.003019724 -0.001118805 -0.004527576 12 1 0.000013886 0.000002000 0.000032193 13 1 -0.000015517 0.000002157 0.000076799 14 1 0.000469129 -0.000079897 -0.000743556 15 16 -0.007086058 -0.000000002 0.008364035 16 8 -0.000662443 -0.000000013 0.002696420 17 8 -0.000830352 0.000000002 -0.000020378 18 1 0.000115671 -0.000035398 -0.000091162 19 1 0.000115670 0.000035398 -0.000091161 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364035 RMS 0.001844324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660257 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19834 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896362 0.728414 0.434620 2 6 0 1.854268 1.415865 -0.072449 3 6 0 0.697466 0.742897 -0.683334 4 6 0 0.697464 -0.742892 -0.683338 5 6 0 1.854264 -1.415866 -0.072455 6 6 0 2.896360 -0.728421 0.434616 7 1 0 -0.381307 2.551885 -1.038723 8 1 0 3.761969 1.229744 0.866288 9 1 0 1.834341 2.506123 -0.065421 10 6 0 -0.334917 1.475740 -1.148250 11 6 0 -0.334920 -1.475730 -1.148259 12 1 0 1.834334 -2.506124 -0.065433 13 1 0 3.761966 -1.229754 0.866283 14 1 0 -0.381313 -2.551876 -1.038736 15 16 0 -1.852970 0.000000 0.447098 16 8 0 -1.378573 -0.000006 1.773740 17 8 0 -3.102434 0.000000 -0.211267 18 1 0 -1.146608 -1.096601 -1.756561 19 1 0 -1.146607 1.096615 -1.756554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347467 0.000000 3 C 2.466815 1.471142 0.000000 4 C 2.872233 2.524205 1.485788 0.000000 5 C 2.437424 2.831732 2.524205 1.471142 0.000000 6 C 1.456835 2.437424 2.872233 2.466815 1.347467 7 H 4.029752 2.687382 2.135999 3.485054 4.655588 8 H 1.089470 2.134290 3.468361 3.960281 3.394088 9 H 2.130299 1.090462 2.187069 3.497200 3.922046 10 C 3.674934 2.439972 1.348711 2.490839 3.783019 11 C 4.219590 3.783019 2.490839 1.348711 2.439972 12 H 3.440958 3.922046 3.497200 2.187069 1.090462 13 H 2.184039 3.394088 3.960281 3.468361 2.134290 14 H 4.865618 4.655588 3.485054 2.135999 2.687382 15 S 4.804883 4.002276 2.886953 2.886951 4.002274 16 O 4.538602 3.983009 3.301372 3.301370 3.983005 17 O 6.077278 5.156824 3.900511 3.900509 5.156821 18 H 4.947480 4.260748 2.817122 2.162758 3.455919 19 H 4.613286 3.455919 2.162758 2.817122 4.260748 6 7 8 9 10 6 C 0.000000 7 H 4.865618 0.000000 8 H 2.184039 4.748038 0.000000 9 H 3.440958 2.420435 2.492584 0.000000 10 C 4.219590 1.082700 4.572019 2.634367 0.000000 11 C 3.674934 4.029371 5.306834 4.661908 2.951469 12 H 2.130300 5.607122 4.305878 5.012247 4.661908 13 H 1.089470 5.924234 2.459498 4.305878 5.306834 14 H 4.029752 5.103762 5.924234 5.607122 4.029371 15 S 4.804882 3.299329 5.763292 4.487716 2.650930 16 O 4.538600 3.926402 5.362921 4.470572 3.435851 17 O 6.077277 3.821169 7.056446 5.538382 3.273361 18 H 4.613286 3.796370 6.032027 4.972487 2.765107 19 H 4.947480 1.794095 5.566969 3.705765 1.082870 11 12 13 14 15 11 C 0.000000 12 H 2.634367 0.000000 13 H 4.572019 2.492584 0.000000 14 H 1.082700 2.420435 4.748038 0.000000 15 S 2.650927 4.487712 5.763290 3.299325 0.000000 16 O 3.435847 4.470565 5.362918 3.926397 1.408912 17 O 3.273357 5.538376 7.056443 3.821162 1.412305 18 H 1.082870 3.705765 5.566969 1.794095 2.560779 19 H 2.765107 4.972487 6.032027 3.796370 2.560780 16 17 18 19 16 O 0.000000 17 O 2.629059 0.000000 18 H 3.703965 2.723182 0.000000 19 H 3.703966 2.723185 2.193216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596570 0.6779509 0.6405920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995886732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.396789826431E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042553 0.000013773 0.000447631 2 6 0.000254308 -0.000018511 0.000024394 3 6 0.000460117 0.000114930 -0.000812728 4 6 0.000460119 -0.000114929 -0.000812732 5 6 0.000254308 0.000018510 0.000024396 6 6 0.000042552 -0.000013774 0.000447634 7 1 0.000410778 0.000046960 -0.000673544 8 1 -0.000018546 -0.000001618 0.000080833 9 1 0.000012955 -0.000002306 0.000026991 10 6 0.002746961 0.000798960 -0.004216306 11 6 0.002746972 -0.000798948 -0.004216327 12 1 0.000012955 0.000002306 0.000026991 13 1 -0.000018546 0.000001618 0.000080834 14 1 0.000410780 -0.000046957 -0.000673547 15 16 -0.006430897 0.000000001 0.007726315 16 8 -0.000857307 -0.000000014 0.002622370 17 8 -0.000778152 -0.000000001 0.000139632 18 1 0.000124045 -0.000013176 -0.000121418 19 1 0.000124044 0.000013176 -0.000121417 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726315 RMS 0.001700590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331793 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44259 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896451 0.728506 0.436274 2 6 0 1.855259 1.415800 -0.072385 3 6 0 0.699302 0.743229 -0.686393 4 6 0 0.699300 -0.743225 -0.686396 5 6 0 1.855255 -1.415801 -0.072392 6 6 0 2.896448 -0.728513 0.436271 7 1 0 -0.365017 2.555564 -1.066101 8 1 0 3.761126 1.229707 0.869897 9 1 0 1.834911 2.506050 -0.064371 10 6 0 -0.325343 1.478085 -1.163092 11 6 0 -0.325347 -1.478076 -1.163100 12 1 0 1.834904 -2.506051 -0.064382 13 1 0 3.761122 -1.229718 0.869891 14 1 0 -0.365023 -2.555554 -1.066115 15 16 0 -1.861289 0.000000 0.457228 16 8 0 -1.381171 -0.000006 1.780804 17 8 0 -3.104546 0.000000 -0.210704 18 1 0 -1.141993 -1.095920 -1.762377 19 1 0 -1.141991 1.095934 -1.762369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347288 0.000000 3 C 2.467400 1.471596 0.000000 4 C 2.872952 2.524805 1.486454 0.000000 5 C 2.437392 2.831600 2.524805 1.471596 0.000000 6 C 1.457019 2.437392 2.872952 2.467400 1.347288 7 H 4.028950 2.686291 2.135769 3.486969 4.657124 8 H 1.089447 2.134210 3.468928 3.960970 3.393960 9 H 2.130064 1.090470 2.187249 3.497759 3.921912 10 C 3.674207 2.438964 1.348018 2.492258 3.784074 11 C 4.219832 3.784074 2.492258 1.348018 2.438964 12 H 3.440916 3.921912 3.497759 2.187249 1.090470 13 H 2.184107 3.393960 3.960970 3.468928 2.134210 14 H 4.866152 4.657124 3.486969 2.135769 2.686291 15 S 4.813237 4.012196 2.901187 2.901185 4.012193 16 O 4.542745 3.989147 3.311770 3.311768 3.989143 17 O 6.079577 5.159776 3.904859 3.904857 5.159772 18 H 4.946880 4.260085 2.816128 2.161593 3.455701 19 H 4.612814 3.455701 2.161593 2.816128 4.260085 6 7 8 9 10 6 C 0.000000 7 H 4.866152 0.000000 8 H 2.184107 4.746687 0.000000 9 H 3.440916 2.417767 2.492431 0.000000 10 C 4.219831 1.082562 4.570991 2.632603 0.000000 11 C 3.674207 4.035000 5.307016 4.663387 2.956161 12 H 2.130064 5.609192 4.305705 5.012101 4.663387 13 H 1.089447 5.924647 2.459425 4.305705 5.307016 14 H 4.028950 5.111118 5.924648 5.609192 4.035000 15 S 4.813236 3.330205 5.770098 4.496026 2.677556 16 O 4.542743 3.958329 5.365180 4.475284 3.459198 17 O 6.079576 3.842867 7.058138 5.540752 3.288730 18 H 4.612813 3.797607 6.031416 4.971858 2.766146 19 H 4.946880 1.794156 5.566622 3.705884 1.082630 11 12 13 14 15 11 C 0.000000 12 H 2.632603 0.000000 13 H 4.570991 2.492431 0.000000 14 H 1.082562 2.417767 4.746687 0.000000 15 S 2.677553 4.496022 5.770096 3.330202 0.000000 16 O 3.459194 4.475278 5.365177 3.958324 1.407965 17 O 3.288726 5.540746 7.058136 3.842860 1.411318 18 H 1.082630 3.705884 5.566621 1.794156 2.577804 19 H 2.766145 4.971858 6.031416 3.797607 2.577804 16 17 18 19 16 O 0.000000 17 O 2.633652 0.000000 18 H 3.716499 2.731363 0.000000 19 H 3.716499 2.731366 2.191854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464278 0.6751550 0.6393265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2893100095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.468878508508E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023646 0.000009709 0.000466361 2 6 0.000255323 -0.000014957 -0.000011266 3 6 0.000534615 0.000088678 -0.000870014 4 6 0.000534616 -0.000088676 -0.000870017 5 6 0.000255323 0.000014957 -0.000011264 6 6 0.000023646 -0.000009710 0.000466362 7 1 0.000352686 0.000020753 -0.000600758 8 1 -0.000021795 -0.000001359 0.000084570 9 1 0.000012646 -0.000002145 0.000021151 10 6 0.002475325 0.000522877 -0.003885145 11 6 0.002475335 -0.000522865 -0.003885160 12 1 0.000012646 0.000002144 0.000021152 13 1 -0.000021795 0.000001358 0.000084570 14 1 0.000352688 -0.000020751 -0.000600760 15 16 -0.005757953 0.000000001 0.007057320 16 8 -0.001034789 -0.000000014 0.002532073 17 8 -0.000728672 -0.000000001 0.000287071 18 1 0.000128254 0.000007134 -0.000143124 19 1 0.000128254 -0.000007133 -0.000143124 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057320 RMS 0.001554710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004995013 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68684 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896471 0.728583 0.438160 2 6 0 1.856342 1.415751 -0.072470 3 6 0 0.701599 0.743487 -0.689952 4 6 0 0.701597 -0.743482 -0.689955 5 6 0 1.856338 -1.415752 -0.072477 6 6 0 2.896469 -0.728589 0.438157 7 1 0 -0.349812 2.558193 -1.092746 8 1 0 3.760053 1.229675 0.874028 9 1 0 1.835540 2.505987 -0.063510 10 6 0 -0.315954 1.479670 -1.178022 11 6 0 -0.315957 -1.479660 -1.178030 12 1 0 1.835533 -2.505988 -0.063522 13 1 0 3.760049 -1.229686 0.874023 14 1 0 -0.349818 -2.558183 -1.092760 15 16 0 -1.869401 0.000000 0.467323 16 8 0 -1.384520 -0.000006 1.788252 17 8 0 -3.106715 0.000000 -0.209668 18 1 0 -1.136598 -1.094448 -1.769472 19 1 0 -1.136596 1.094463 -1.769464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.467858 1.471956 0.000000 4 C 2.873516 2.525275 1.486968 0.000000 5 C 2.437376 2.831504 2.525275 1.471956 0.000000 6 C 1.457172 2.437376 2.873516 2.467858 1.347150 7 H 4.028586 2.685750 2.135619 3.488375 4.658357 8 H 1.089425 2.134150 3.469373 3.961508 3.393860 9 H 2.129886 1.090471 2.187386 3.498186 3.921804 10 C 3.673670 2.438278 1.347439 2.493195 3.784779 11 C 4.219965 3.784779 2.493195 1.347439 2.438278 12 H 3.440890 3.921804 3.498186 2.187386 1.090471 13 H 2.184161 3.393860 3.961508 3.469373 2.134150 14 H 4.866718 4.658357 3.488375 2.135619 2.685750 15 S 4.821330 4.022050 2.915835 2.915834 4.022048 16 O 4.547579 3.996229 3.323577 3.323575 3.996225 17 O 6.081838 5.162858 3.909820 3.909818 5.162855 18 H 4.945981 4.258944 2.814664 2.160438 3.455531 19 H 4.612278 3.455531 2.160438 2.814664 4.258944 6 7 8 9 10 6 C 0.000000 7 H 4.866718 0.000000 8 H 2.184161 4.745962 0.000000 9 H 3.440890 2.416157 2.492328 0.000000 10 C 4.219965 1.082418 4.570256 2.631423 0.000000 11 C 3.673670 4.038895 5.307099 4.664384 2.959330 12 H 2.129886 5.610790 4.305572 5.011974 4.664384 13 H 1.089425 5.925130 2.459360 4.305572 5.307099 14 H 4.028586 5.116376 5.925130 5.610790 4.038895 15 S 4.821328 3.359660 5.776526 4.504258 2.703660 16 O 4.547577 3.989380 5.367919 4.480827 3.482823 17 O 6.081837 3.863248 7.059673 5.543213 3.303858 18 H 4.612278 3.797206 6.030491 4.970617 2.765746 19 H 4.945981 1.794291 5.566283 3.706248 1.082424 11 12 13 14 15 11 C 0.000000 12 H 2.631423 0.000000 13 H 4.570256 2.492328 0.000000 14 H 1.082418 2.416157 4.745962 0.000000 15 S 2.703658 4.504254 5.776525 3.359656 0.000000 16 O 3.482820 4.480820 5.367916 3.989375 1.407112 17 O 3.303854 5.543207 7.059671 3.863241 1.410412 18 H 1.082424 3.706248 5.566283 1.794291 2.595779 19 H 2.765746 4.970617 6.030491 3.797206 2.595779 16 17 18 19 16 O 0.000000 17 O 2.637734 0.000000 18 H 3.730505 2.740833 0.000000 19 H 3.730506 2.740836 2.188911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334159 0.6722823 0.6380852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9798978630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.534666355134E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001151 0.000007434 0.000482384 2 6 0.000257705 -0.000008918 -0.000049495 3 6 0.000595115 0.000068302 -0.000918430 4 6 0.000595116 -0.000068300 -0.000918432 5 6 0.000257705 0.000008919 -0.000049495 6 6 0.000001150 -0.000007436 0.000482387 7 1 0.000298250 0.000001484 -0.000529198 8 1 -0.000025228 -0.000001300 0.000087902 9 1 0.000013017 -0.000001713 0.000014605 10 6 0.002214996 0.000298377 -0.003548224 11 6 0.002215004 -0.000298365 -0.003548236 12 1 0.000013017 0.000001713 0.000014605 13 1 -0.000025229 0.000001300 0.000087903 14 1 0.000298251 -0.000001482 -0.000529199 15 16 -0.005094863 0.000000004 0.006386469 16 8 -0.001189620 -0.000000016 0.002430980 17 8 -0.000683187 -0.000000004 0.000416996 18 1 0.000128825 0.000023822 -0.000156760 19 1 0.000128825 -0.000023822 -0.000156760 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386469 RMS 0.001412523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004632028 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93108 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896397 0.728649 0.440303 2 6 0 1.857535 1.415730 -0.072742 3 6 0 0.704363 0.743682 -0.694050 4 6 0 0.704362 -0.743677 -0.694054 5 6 0 1.857531 -1.415731 -0.072749 6 6 0 2.896395 -0.728655 0.440299 7 1 0 -0.335747 2.559876 -1.118482 8 1 0 3.758708 1.229642 0.878742 9 1 0 1.836271 2.505944 -0.062922 10 6 0 -0.306761 1.480561 -1.192971 11 6 0 -0.306764 -1.480551 -1.192979 12 1 0 1.836264 -2.505945 -0.062934 13 1 0 3.758705 -1.229653 0.878737 14 1 0 -0.335753 -2.559866 -1.118496 15 16 0 -1.877250 0.000000 0.477333 16 8 0 -1.388674 -0.000006 1.796093 17 8 0 -3.108952 0.000000 -0.208132 18 1 0 -1.130518 -1.092224 -1.777705 19 1 0 -1.130516 1.092239 -1.777698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347045 0.000000 3 C 2.468197 1.472235 0.000000 4 C 2.873940 2.525644 1.487360 0.000000 5 C 2.437382 2.831461 2.525644 1.472235 0.000000 6 C 1.457304 2.437382 2.873940 2.468197 1.347045 7 H 4.028642 2.685727 2.135540 3.489331 4.659343 8 H 1.089405 2.134107 3.469706 3.961908 3.393790 9 H 2.129761 1.090465 2.187488 3.498512 3.921745 10 C 3.673306 2.437887 1.346953 2.493696 3.785177 11 C 4.220002 3.785177 2.493696 1.346953 2.437887 12 H 3.440890 3.921745 3.498512 2.187488 1.090465 13 H 2.184203 3.393790 3.961908 3.469706 2.134107 14 H 4.867338 4.659343 3.489331 2.135540 2.685727 15 S 4.829080 4.031810 2.930859 2.930857 4.031808 16 O 4.553124 4.004339 3.336868 3.336866 4.004334 17 O 6.084046 5.166103 3.915425 3.915423 5.166099 18 H 4.944814 4.257369 2.812765 2.159298 3.455426 19 H 4.611698 3.455426 2.159298 2.812765 4.257369 6 7 8 9 10 6 C 0.000000 7 H 4.867338 0.000000 8 H 2.184203 4.745840 0.000000 9 H 3.440890 2.415529 2.492277 0.000000 10 C 4.220002 1.082271 4.569792 2.630780 0.000000 11 C 3.673306 4.041217 5.307093 4.664951 2.961111 12 H 2.129761 5.611983 4.305480 5.011889 4.664951 13 H 1.089405 5.925702 2.459294 4.305480 5.307093 14 H 4.028642 5.119742 5.925702 5.611983 4.041217 15 S 4.829079 3.387598 5.782489 4.512413 2.729178 16 O 4.553122 4.019502 5.371137 4.487315 3.506725 17 O 6.084045 3.882314 7.061025 5.545816 3.318772 18 H 4.611698 3.795269 6.029288 4.968815 2.764003 19 H 4.944814 1.794486 5.565974 3.706864 1.082253 11 12 13 14 15 11 C 0.000000 12 H 2.630780 0.000000 13 H 4.569792 2.492277 0.000000 14 H 1.082271 2.415528 4.745840 0.000000 15 S 2.729176 4.512409 5.782487 3.387595 0.000000 16 O 3.506721 4.487308 5.371134 4.019496 1.406355 17 O 3.318767 5.545810 7.061023 3.882307 1.409593 18 H 1.082253 3.706864 5.565974 1.794486 2.614529 19 H 2.764002 4.968815 6.029288 3.795269 2.614529 16 17 18 19 16 O 0.000000 17 O 2.641264 0.000000 18 H 3.745880 2.751494 0.000000 19 H 3.745881 2.751497 2.184463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206017 0.6693427 0.6368651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6711174662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.594488506772E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023554 0.000006370 0.000495219 2 6 0.000261011 -0.000002605 -0.000089737 3 6 0.000639399 0.000052680 -0.000954591 4 6 0.000639400 -0.000052677 -0.000954593 5 6 0.000261010 0.000002605 -0.000089736 6 6 -0.000023555 -0.000006371 0.000495220 7 1 0.000249734 -0.000011400 -0.000461717 8 1 -0.000028754 -0.000001369 0.000090629 9 1 0.000014048 -0.000001181 0.000007401 10 6 0.001973126 0.000127709 -0.003216742 11 6 0.001973132 -0.000127697 -0.003216751 12 1 0.000014048 0.000001181 0.000007401 13 1 -0.000028754 0.000001369 0.000090629 14 1 0.000249735 0.000011402 -0.000461718 15 16 -0.004462570 0.000000005 0.005736534 16 8 -0.001318287 -0.000000016 0.002322971 17 8 -0.000641886 -0.000000006 0.000526094 18 1 0.000126359 0.000035868 -0.000163257 19 1 0.000126358 -0.000035868 -0.000163257 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736534 RMS 0.001278066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245309 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17532 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896202 0.728707 0.442720 2 6 0 1.858855 1.415739 -0.073246 3 6 0 0.707583 0.743829 -0.698707 4 6 0 0.707581 -0.743824 -0.698711 5 6 0 1.858851 -1.415741 -0.073252 6 6 0 2.896200 -0.728713 0.442716 7 1 0 -0.322804 2.560752 -1.143171 8 1 0 3.757052 1.229605 0.884086 9 1 0 1.837153 2.505928 -0.062702 10 6 0 -0.297769 1.480856 -1.207863 11 6 0 -0.297773 -1.480846 -1.207871 12 1 0 1.837146 -2.505929 -0.062714 13 1 0 3.757049 -1.229616 0.884081 14 1 0 -0.322810 -2.560742 -1.143185 15 16 0 -1.884790 0.000000 0.487212 16 8 0 -1.393669 -0.000006 1.804325 17 8 0 -3.111268 0.000000 -0.206081 18 1 0 -1.123863 -1.089358 -1.786907 19 1 0 -1.123861 1.089373 -1.786899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468428 1.472444 0.000000 4 C 2.874243 2.525936 1.487653 0.000000 5 C 2.437413 2.831480 2.525936 1.472444 0.000000 6 C 1.457421 2.437413 2.874243 2.468428 1.346968 7 H 4.029074 2.686155 2.135522 3.489908 4.660133 8 H 1.089388 2.134077 3.469939 3.962189 3.393747 9 H 2.129683 1.090455 2.187561 3.498761 3.921743 10 C 3.673092 2.437750 1.346544 2.493826 3.785317 11 C 4.219958 3.785317 2.493826 1.346544 2.437750 12 H 3.440920 3.921743 3.498761 2.187561 1.090455 13 H 2.184236 3.393747 3.962189 3.469939 2.134077 14 H 4.868019 4.660133 3.489908 2.135522 2.686155 15 S 4.836411 4.041448 2.946198 2.946196 4.041446 16 O 4.559384 4.013542 3.351674 3.351672 4.013538 17 O 6.086185 5.169534 3.921681 3.921679 5.169530 18 H 4.943431 4.255438 2.810506 2.158182 3.455390 19 H 4.611094 3.455390 2.158182 2.810506 4.255438 6 7 8 9 10 6 C 0.000000 7 H 4.868019 0.000000 8 H 2.184236 4.746256 0.000000 9 H 3.440920 2.415746 2.492272 0.000000 10 C 4.219958 1.082122 4.569568 2.630600 0.000000 11 C 3.673092 4.042193 5.307018 4.665156 2.961702 12 H 2.129683 5.612845 4.305425 5.011857 4.665156 13 H 1.089388 5.926368 2.459221 4.305425 5.307018 14 H 4.029074 5.121494 5.926368 5.612845 4.042193 15 S 4.836410 3.414001 5.787903 4.520502 2.754060 16 O 4.559382 4.048699 5.374822 4.494853 3.530896 17 O 6.086183 3.900143 7.062168 5.548612 3.333508 18 H 4.611094 3.792017 6.027862 4.966545 2.761109 19 H 4.943431 1.794725 5.565711 3.707706 1.082114 11 12 13 14 15 11 C 0.000000 12 H 2.630600 0.000000 13 H 4.569568 2.492272 0.000000 14 H 1.082122 2.415746 4.746256 0.000000 15 S 2.754058 4.520498 5.787901 3.413997 0.000000 16 O 3.530892 4.494846 5.374819 4.048694 1.405697 17 O 3.333503 5.548606 7.062165 3.900137 1.408866 18 H 1.082114 3.707706 5.565711 1.794725 2.633881 19 H 2.761109 4.966545 6.027862 3.792017 2.633881 16 17 18 19 16 O 0.000000 17 O 2.644215 0.000000 18 H 3.762503 2.763239 0.000000 19 H 3.762504 2.763242 2.178731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079626 0.6663491 0.6356622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3626917306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.648795203091E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048994 0.000006094 0.000504045 2 6 0.000264601 0.000002435 -0.000130497 3 6 0.000666770 0.000040801 -0.000976498 4 6 0.000666771 -0.000040797 -0.000976500 5 6 0.000264601 -0.000002434 -0.000130497 6 6 -0.000048995 -0.000006095 0.000504047 7 1 0.000208301 -0.000018917 -0.000400098 8 1 -0.000032236 -0.000001506 0.000092517 9 1 0.000015623 -0.000000676 -0.000000224 10 6 0.001754005 0.000008126 -0.002899261 11 6 0.001754010 -0.000008115 -0.002899267 12 1 0.000015623 0.000000676 -0.000000223 13 1 -0.000032236 0.000001505 0.000092517 14 1 0.000208301 0.000018918 -0.000400099 15 16 -0.003876136 0.000000006 0.005124417 16 8 -0.001419001 -0.000000017 0.002210766 17 8 -0.000604193 -0.000000006 0.000612577 18 1 0.000121592 0.000042989 -0.000163861 19 1 0.000121592 -0.000042988 -0.000163861 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124417 RMS 0.001153873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854669 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41956 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895862 0.728759 0.445421 2 6 0 1.860314 1.415778 -0.074022 3 6 0 0.711226 0.743938 -0.703918 4 6 0 0.711224 -0.743933 -0.703922 5 6 0 1.860310 -1.415779 -0.074028 6 6 0 2.895860 -0.728766 0.445418 7 1 0 -0.310898 2.560985 -1.166721 8 1 0 3.755051 1.229565 0.890082 9 1 0 1.838235 2.505940 -0.062947 10 6 0 -0.288977 1.480679 -1.222622 11 6 0 -0.288981 -1.480669 -1.222630 12 1 0 1.838228 -2.505941 -0.062958 13 1 0 3.755047 -1.229575 0.890077 14 1 0 -0.310903 -2.560975 -1.166735 15 16 0 -1.891979 0.000000 0.496919 16 8 0 -1.399520 -0.000006 1.812936 17 8 0 -3.113666 0.000000 -0.203517 18 1 0 -1.116750 -1.086014 -1.796890 19 1 0 -1.116748 1.086029 -1.796882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468571 1.472597 0.000000 4 C 2.874448 2.526170 1.487870 0.000000 5 C 2.437466 2.831557 2.526170 1.472597 0.000000 6 C 1.457525 2.437466 2.874448 2.468571 1.346913 7 H 4.029809 2.686941 2.135553 3.490186 4.660770 8 H 1.089374 2.134057 3.470092 3.962376 3.393729 9 H 2.129644 1.090442 2.187611 3.498953 3.921797 10 C 3.673003 2.437816 1.346198 2.493662 3.785257 11 C 4.219857 3.785257 2.493662 1.346198 2.437816 12 H 3.440977 3.921797 3.498953 2.187611 1.090442 13 H 2.184260 3.393729 3.962376 3.470092 2.134057 14 H 4.868752 4.660770 3.490186 2.135553 2.686941 15 S 4.843259 4.050939 2.961778 2.961777 4.050936 16 O 4.566344 4.023876 3.367976 3.367974 4.023872 17 O 6.088237 5.173169 3.928568 3.928566 5.173165 18 H 4.941904 4.253251 2.807990 2.157102 3.455413 19 H 4.610488 3.455413 2.157102 2.807990 4.253251 6 7 8 9 10 6 C 0.000000 7 H 4.868752 0.000000 8 H 2.184260 4.747111 0.000000 9 H 3.440977 2.416633 2.492305 0.000000 10 C 4.219856 1.081974 4.569545 2.630786 0.000000 11 C 3.673003 4.042100 5.306893 4.665079 2.961348 12 H 2.129644 5.613445 4.305403 5.011881 4.665078 13 H 1.089374 5.927114 2.459140 4.305403 5.306893 14 H 4.029809 5.121960 5.927114 5.613445 4.042100 15 S 4.843258 3.438919 5.792698 4.528540 2.778281 16 O 4.566342 4.077026 5.378950 4.503528 3.555327 17 O 6.088235 3.916876 7.063077 5.551649 3.348111 18 H 4.610488 3.787758 6.026289 4.963932 2.757336 19 H 4.941904 1.794991 5.565501 3.708719 1.082002 11 12 13 14 15 11 C 0.000000 12 H 2.630786 0.000000 13 H 4.569545 2.492305 0.000000 14 H 1.081974 2.416633 4.747111 0.000000 15 S 2.778279 4.528537 5.792697 3.438915 0.000000 16 O 3.555324 4.503521 5.378947 4.077020 1.405140 17 O 3.348107 5.551644 7.063075 3.916869 1.408236 18 H 1.082002 3.708719 5.565501 1.794991 2.653670 19 H 2.757336 4.963932 6.026289 3.787758 2.653670 16 17 18 19 16 O 0.000000 17 O 2.646579 0.000000 18 H 3.780240 2.775957 0.000000 19 H 3.780241 2.775960 2.172044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954749 0.6633153 0.6344721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0543376380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.698087720156E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073693 0.000006320 0.000507903 2 6 0.000267749 0.000005421 -0.000169575 3 6 0.000678099 0.000031793 -0.000983625 4 6 0.000678100 -0.000031789 -0.000983626 5 6 0.000267748 -0.000005420 -0.000169575 6 6 -0.000073694 -0.000006322 0.000507904 7 1 0.000174134 -0.000022280 -0.000345219 8 1 -0.000035508 -0.000001667 0.000093350 9 1 0.000017546 -0.000000281 -0.000007868 10 6 0.001559449 -0.000067052 -0.002601946 11 6 0.001559452 0.000067063 -0.002601949 12 1 0.000017546 0.000000281 -0.000007868 13 1 -0.000035508 0.000001667 0.000093350 14 1 0.000174134 0.000022281 -0.000345220 15 16 -0.003345365 0.000000008 0.004561655 16 8 -0.001491534 -0.000000017 0.002096339 17 8 -0.000569116 -0.000000007 0.000675988 18 1 0.000115229 0.000045593 -0.000160009 19 1 0.000115229 -0.000045592 -0.000160009 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561655 RMS 0.001041258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483624 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66380 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895359 0.728807 0.448407 2 6 0 1.861921 1.415840 -0.075103 3 6 0 0.715250 0.744017 -0.709659 4 6 0 0.715248 -0.744013 -0.709663 5 6 0 1.861917 -1.415841 -0.075109 6 6 0 2.895357 -0.728813 0.448403 7 1 0 -0.299898 2.560744 -1.189087 8 1 0 3.752683 1.229521 0.896727 9 1 0 1.839560 2.505977 -0.063739 10 6 0 -0.280374 1.480160 -1.237183 11 6 0 -0.280377 -1.480150 -1.237191 12 1 0 1.839553 -2.505978 -0.063751 13 1 0 3.752679 -1.229532 0.896722 14 1 0 -0.299903 -2.560734 -1.189101 15 16 0 -1.898793 0.000000 0.506420 16 8 0 -1.406220 -0.000006 1.821907 17 8 0 -3.116145 0.000000 -0.200460 18 1 0 -1.109292 -1.082387 -1.807471 19 1 0 -1.109290 1.082402 -1.807464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346875 0.000000 3 C 2.468648 1.472705 0.000000 4 C 2.874579 2.526358 1.488030 0.000000 5 C 2.437537 2.831681 2.526358 1.472705 0.000000 6 C 1.457620 2.437537 2.874579 2.468648 1.346875 7 H 4.030762 2.687978 2.135620 3.490241 4.661289 8 H 1.089362 2.134045 3.470185 3.962491 3.393730 9 H 2.129633 1.090426 2.187644 3.499104 3.921898 10 C 3.673013 2.438031 1.345903 2.493288 3.785056 11 C 4.219719 3.785056 2.493288 1.345903 2.438031 12 H 3.441055 3.921898 3.499104 2.187644 1.090426 13 H 2.184279 3.393730 3.962491 3.470185 2.134045 14 H 4.869519 4.661289 3.490241 2.135620 2.687978 15 S 4.849579 4.060263 2.977521 2.977520 4.060261 16 O 4.573975 4.035345 3.385710 3.385708 4.035341 17 O 6.090186 5.177012 3.936043 3.936041 5.177009 18 H 4.940307 4.250923 2.805334 2.156067 3.455481 19 H 4.609902 3.455481 2.156067 2.805334 4.250923 6 7 8 9 10 6 C 0.000000 7 H 4.869519 0.000000 8 H 2.184279 4.748282 0.000000 9 H 3.441055 2.417992 2.492363 0.000000 10 C 4.219719 1.081830 4.569676 2.631234 0.000000 11 C 3.673013 4.041228 5.306741 4.664797 2.960311 12 H 2.129633 5.613849 4.305408 5.011955 4.664797 13 H 1.089362 5.927914 2.459053 4.305408 5.306741 14 H 4.030762 5.121478 5.927914 5.613850 4.041228 15 S 4.849578 3.462459 5.796830 4.536550 2.801840 16 O 4.573973 4.104568 5.383490 4.513391 3.580007 17 O 6.090185 3.932689 7.063734 5.554964 3.362628 18 H 4.609902 3.782846 6.024650 4.961117 2.752996 19 H 4.940307 1.795272 5.565346 3.709833 1.081912 11 12 13 14 15 11 C 0.000000 12 H 2.631234 0.000000 13 H 4.569676 2.492363 0.000000 14 H 1.081830 2.417992 4.748282 0.000000 15 S 2.801838 4.536546 5.796828 3.462456 0.000000 16 O 3.580004 4.513385 5.383487 4.104562 1.404683 17 O 3.362623 5.554958 7.063731 3.932682 1.407702 18 H 1.081912 3.709833 5.565346 1.795272 2.673755 19 H 2.752995 4.961117 6.024650 3.782846 2.673755 16 17 18 19 16 O 0.000000 17 O 2.648361 0.000000 18 H 3.798960 2.789535 0.000000 19 H 3.798961 2.789537 2.164790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831167 0.6602558 0.6332898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7458228458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.742873990953E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096283 0.000006877 0.000505921 2 6 0.000269749 0.000006246 -0.000204524 3 6 0.000675495 0.000024943 -0.000976709 4 6 0.000675495 -0.000024939 -0.000976709 5 6 0.000269748 -0.000006245 -0.000204524 6 6 -0.000096284 -0.000006879 0.000505922 7 1 0.000146692 -0.000022698 -0.000297280 8 1 -0.000038398 -0.000001829 0.000092978 9 1 0.000019573 -0.000000040 -0.000015042 10 6 0.001389261 -0.000106936 -0.002328811 11 6 0.001389263 0.000106946 -0.002328813 12 1 0.000019573 0.000000040 -0.000015042 13 1 -0.000038398 0.000001829 0.000092978 14 1 0.000146692 0.000022700 -0.000297280 15 16 -0.002875505 0.000000009 0.004055014 16 8 -0.001536983 -0.000000017 0.001981197 17 8 -0.000535525 -0.000000008 0.000717000 18 1 0.000107916 0.000044582 -0.000153139 19 1 0.000107916 -0.000044582 -0.000153139 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055014 RMS 0.000940583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157244 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90805 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894685 0.728849 0.451660 2 6 0 1.863676 1.415917 -0.076506 3 6 0 0.719603 0.744076 -0.715888 4 6 0 0.719601 -0.744071 -0.715892 5 6 0 1.863672 -1.415918 -0.076512 6 6 0 2.894683 -0.728856 0.451656 7 1 0 -0.289651 2.560189 -1.210263 8 1 0 3.749942 1.229476 0.903984 9 1 0 1.841160 2.506034 -0.065131 10 6 0 -0.271943 1.479428 -1.251492 11 6 0 -0.271946 -1.479418 -1.251501 12 1 0 1.841153 -2.506035 -0.065142 13 1 0 3.749938 -1.229487 0.903979 14 1 0 -0.289657 -2.560179 -1.210277 15 16 0 -1.905222 0.000000 0.515700 16 8 0 -1.413737 -0.000007 1.831208 17 8 0 -3.118697 0.000000 -0.196950 18 1 0 -1.101590 -1.078670 -1.818485 19 1 0 -1.101589 1.078685 -1.818478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.468680 1.472781 0.000000 4 C 2.874658 2.526513 1.488147 0.000000 5 C 2.437618 2.831834 2.526513 1.472781 0.000000 6 C 1.457705 2.437618 2.874658 2.468680 1.346848 7 H 4.031846 2.689160 2.135712 3.490147 4.661718 8 H 1.089353 2.134038 3.470238 3.962556 3.393744 9 H 2.129642 1.090409 2.187663 3.499224 3.922033 10 C 3.673095 2.438339 1.345651 2.492784 3.784766 11 C 4.219568 3.784766 2.492784 1.345651 2.438339 12 H 3.441147 3.922033 3.499224 2.187663 1.090409 13 H 2.184292 3.393744 3.962556 3.470238 2.134038 14 H 4.870295 4.661718 3.490147 2.135712 2.689160 15 S 4.855351 4.069413 2.993353 2.993352 4.069410 16 O 4.582235 4.047918 3.404775 3.404773 4.047914 17 O 6.092018 5.181059 3.944045 3.944043 5.181055 18 H 4.938714 4.248559 2.802653 2.155088 3.455573 19 H 4.609350 3.455573 2.155088 2.802653 4.248559 6 7 8 9 10 6 C 0.000000 7 H 4.870295 0.000000 8 H 2.184292 4.749647 0.000000 9 H 3.441147 2.419631 2.492435 0.000000 10 C 4.219568 1.081692 4.569914 2.631839 0.000000 11 C 3.673095 4.039856 5.306581 4.664388 2.958845 12 H 2.129642 5.614112 4.305430 5.012069 4.664388 13 H 1.089353 5.928739 2.458964 4.305430 5.306581 14 H 4.031846 5.120368 5.928739 5.614112 4.039856 15 S 4.855350 3.484764 5.800281 4.544551 2.824761 16 O 4.582233 4.131430 5.388409 4.524455 3.604921 17 O 6.092016 3.947768 7.064126 5.558576 3.377095 18 H 4.609350 3.777628 6.023017 4.958238 2.748392 19 H 4.938714 1.795556 5.565239 3.710973 1.081841 11 12 13 14 15 11 C 0.000000 12 H 2.631839 0.000000 13 H 4.569914 2.492435 0.000000 14 H 1.081692 2.419631 4.749647 0.000000 15 S 2.824759 4.544548 5.800279 3.484761 0.000000 16 O 3.604918 4.524448 5.388406 4.131424 1.404322 17 O 3.377091 5.558570 7.064123 3.947761 1.407264 18 H 1.081841 3.710973 5.565239 1.795556 2.694025 19 H 2.748392 4.958238 6.023018 3.777628 2.694025 16 17 18 19 16 O 0.000000 17 O 2.649588 0.000000 18 H 3.818535 2.803859 0.000000 19 H 3.818536 2.803862 2.157355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708720 0.6571838 0.6321106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4370232993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.783640330309E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115615 0.000007655 0.000497553 2 6 0.000270001 0.000005276 -0.000233181 3 6 0.000661751 0.000019707 -0.000957370 4 6 0.000661751 -0.000019703 -0.000957370 5 6 0.000269999 -0.000005274 -0.000233180 6 6 -0.000115616 -0.000007657 0.000497554 7 1 0.000125007 -0.000021242 -0.000256030 8 1 -0.000040748 -0.000001979 0.000091344 9 1 0.000021456 0.000000034 -0.000021273 10 6 0.001241858 -0.000121377 -0.002081999 11 6 0.001241859 0.000121387 -0.002081998 12 1 0.000021456 -0.000000033 -0.000021273 13 1 -0.000040748 0.000001979 0.000091344 14 1 0.000125007 0.000021243 -0.000256030 15 16 -0.002467989 0.000000010 0.003607179 16 8 -0.001557474 -0.000000017 0.001866610 17 8 -0.000502397 -0.000000008 0.000737172 18 1 0.000100221 0.000041103 -0.000144525 19 1 0.000100222 -0.000041102 -0.000144526 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607179 RMS 0.000851505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901696 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15231 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893839 0.728887 0.455151 2 6 0 1.865573 1.416001 -0.078231 3 6 0 0.724230 0.744119 -0.722549 4 6 0 0.724228 -0.744114 -0.722553 5 6 0 1.865569 -1.416002 -0.078237 6 6 0 2.893837 -0.728894 0.455148 7 1 0 -0.280005 2.559454 -1.230282 8 1 0 3.746839 1.229433 0.911789 9 1 0 1.843045 2.506105 -0.067134 10 6 0 -0.263665 1.478589 -1.265516 11 6 0 -0.263668 -1.478578 -1.265524 12 1 0 1.843038 -2.506106 -0.067146 13 1 0 3.746836 -1.229444 0.911784 14 1 0 -0.280010 -2.559444 -1.230296 15 16 0 -1.911275 0.000000 0.524754 16 8 0 -1.422022 -0.000007 1.840804 17 8 0 -3.121308 0.000000 -0.193041 18 1 0 -1.093725 -1.075027 -1.829797 19 1 0 -1.093724 1.075042 -1.829790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.468687 1.472832 0.000000 4 C 2.874705 2.526641 1.488233 0.000000 5 C 2.437702 2.832003 2.526641 1.472832 0.000000 6 C 1.457781 2.437702 2.874706 2.468687 1.346830 7 H 4.032982 2.690392 2.135819 3.489962 4.662075 8 H 1.089345 2.134036 3.470268 3.962592 3.393767 9 H 2.129660 1.090393 2.187672 3.499321 3.922187 10 C 3.673225 2.438692 1.345435 2.492218 3.784432 11 C 4.219417 3.784432 2.492218 1.345435 2.438692 12 H 3.441243 3.922187 3.499321 2.187672 1.090393 13 H 2.184302 3.393767 3.962592 3.470268 2.134036 14 H 4.871055 4.662075 3.489962 2.135819 2.690392 15 S 4.860581 4.078386 3.009214 3.009213 4.078384 16 O 4.591075 4.061533 3.425040 3.425037 4.061529 17 O 6.093720 5.185289 3.952500 3.952498 5.185286 18 H 4.937182 4.246251 2.800045 2.154170 3.455669 19 H 4.608843 3.455669 2.154170 2.800045 4.246251 6 7 8 9 10 6 C 0.000000 7 H 4.871055 0.000000 8 H 2.184302 4.751094 0.000000 9 H 3.441243 2.421384 2.492511 0.000000 10 C 4.219417 1.081563 4.570217 2.632515 0.000000 11 C 3.673225 4.038219 5.306429 4.663913 2.957167 12 H 2.129660 5.614276 4.305464 5.012210 4.663912 13 H 1.089345 5.929556 2.458877 4.305464 5.306429 14 H 4.032982 5.118898 5.929556 5.614276 4.038219 15 S 4.860580 3.505995 5.803065 4.552561 2.847088 16 O 4.591073 4.157717 5.393673 4.536682 3.630049 17 O 6.093719 3.962282 7.064248 5.562483 3.391541 18 H 4.608843 3.772401 6.021453 4.955411 2.743787 19 H 4.937182 1.795837 5.565172 3.712076 1.081782 11 12 13 14 15 11 C 0.000000 12 H 2.632515 0.000000 13 H 4.570216 2.492511 0.000000 14 H 1.081563 2.421384 4.751094 0.000000 15 S 2.847086 4.552558 5.803063 3.505992 0.000000 16 O 3.630046 4.536675 5.393670 4.157711 1.404050 17 O 3.391537 5.562477 7.064246 3.962275 1.406915 18 H 1.081782 3.712076 5.565172 1.795837 2.714403 19 H 2.743786 4.955411 6.021453 3.772401 2.714403 16 17 18 19 16 O 0.000000 17 O 2.650302 0.000000 18 H 3.838848 2.818820 0.000000 19 H 3.838849 2.818823 2.150068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587317 0.6541105 0.6309305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1279554219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.820834705308E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130859 0.000008566 0.000482741 2 6 0.000268073 0.000003097 -0.000254086 3 6 0.000639800 0.000015691 -0.000927706 4 6 0.000639799 -0.000015686 -0.000927705 5 6 0.000268072 -0.000003095 -0.000254085 6 6 -0.000130860 -0.000008567 0.000482741 7 1 0.000107964 -0.000018784 -0.000220958 8 1 -0.000042434 -0.000002110 0.000088491 9 1 0.000022988 -0.000000048 -0.000026213 10 6 0.001114906 -0.000119491 -0.001862081 11 6 0.001114907 0.000119499 -0.001862081 12 1 0.000022988 0.000000048 -0.000026213 13 1 -0.000042434 0.000002110 0.000088492 14 1 0.000107964 0.000018786 -0.000220958 15 16 -0.002121246 0.000000011 0.003217536 16 8 -0.001555855 -0.000000017 0.001753737 17 8 -0.000468965 -0.000000009 0.000738716 18 1 0.000092597 0.000036265 -0.000135184 19 1 0.000092597 -0.000036265 -0.000135184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217536 RMS 0.000773201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746240 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39658 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892832 0.728921 0.458838 2 6 0 1.867601 1.416085 -0.080258 3 6 0 0.729080 0.744151 -0.729578 4 6 0 0.729078 -0.744146 -0.729581 5 6 0 1.867597 -1.416086 -0.080265 6 6 0 2.892830 -0.728928 0.458835 7 1 0 -0.270821 2.558644 -1.249211 8 1 0 3.743403 1.229392 0.920051 9 1 0 1.845210 2.506183 -0.069719 10 6 0 -0.255518 1.477726 -1.279239 11 6 0 -0.255521 -1.477716 -1.279247 12 1 0 1.845203 -2.506184 -0.069730 13 1 0 3.743399 -1.229403 0.920046 14 1 0 -0.270827 -2.558634 -1.249225 15 16 0 -1.916978 0.000000 0.533595 16 8 0 -1.431008 -0.000007 1.850657 17 8 0 -3.123957 0.000000 -0.188801 18 1 0 -1.085754 -1.071579 -1.841308 19 1 0 -1.085753 1.071594 -1.841300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.468681 1.472869 0.000000 4 C 2.874734 2.526748 1.488297 0.000000 5 C 2.437785 2.832171 2.526748 1.472869 0.000000 6 C 1.457849 2.437785 2.874735 2.468681 1.346818 7 H 4.034107 2.691606 2.135932 3.489733 4.662376 8 H 1.089339 2.134035 3.470285 3.962612 3.393794 9 H 2.129681 1.090378 2.187674 3.499401 3.922347 10 C 3.673381 2.439055 1.345248 2.491639 3.784086 11 C 4.219279 3.784086 2.491639 1.345248 2.439055 12 H 3.441339 3.922347 3.499401 2.187674 1.090378 13 H 2.184310 3.393794 3.962612 3.470285 2.134035 14 H 4.871779 4.662376 3.489733 2.135932 2.691606 15 S 4.865304 4.087194 3.025060 3.025059 4.087192 16 O 4.600444 4.076098 3.446355 3.446353 4.076094 17 O 6.095286 5.189676 3.961325 3.961322 5.189672 18 H 4.935749 4.244064 2.797578 2.153315 3.455755 19 H 4.608383 3.455755 2.153315 2.797578 4.244064 6 7 8 9 10 6 C 0.000000 7 H 4.871779 0.000000 8 H 2.184310 4.752537 0.000000 9 H 3.441339 2.423127 2.492584 0.000000 10 C 4.219279 1.081443 4.570549 2.633196 0.000000 11 C 3.673381 4.036500 5.306293 4.663419 2.955442 12 H 2.129681 5.614376 4.305503 5.012367 4.663419 13 H 1.089339 5.930341 2.458795 4.305503 5.306293 14 H 4.034107 5.117278 5.930341 5.614376 4.036500 15 S 4.865303 3.526314 5.805228 4.560592 2.868883 16 O 4.600442 4.183528 5.399257 4.549993 3.655369 17 O 6.095284 3.976369 7.064106 5.566665 3.405976 18 H 4.608383 3.767388 6.019994 4.952723 2.739374 19 H 4.935749 1.796107 5.565133 3.713097 1.081733 11 12 13 14 15 11 C 0.000000 12 H 2.633196 0.000000 13 H 4.570549 2.492584 0.000000 14 H 1.081443 2.423127 4.752537 0.000000 15 S 2.868881 4.560589 5.805226 3.526311 0.000000 16 O 3.655365 4.549986 5.399254 4.183523 1.403859 17 O 3.405971 5.566659 7.064104 3.976362 1.406647 18 H 1.081733 3.713097 5.565133 1.796107 2.734845 19 H 2.739374 4.952723 6.019995 3.767388 2.734845 16 17 18 19 16 O 0.000000 17 O 2.650560 0.000000 18 H 3.859802 2.834313 0.000000 19 H 3.859803 2.834315 2.143174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466942 0.6510443 0.6297459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8187620060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.854858061609E-02 A.U. after 12 cycles NFock= 11 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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141536 0.000009504 0.000461950 2 6 0.000263731 0.000000319 -0.000266707 3 6 0.000612297 0.000012614 -0.000889970 4 6 0.000612296 -0.000012609 -0.000889970 5 6 0.000263730 -0.000000317 -0.000266707 6 6 -0.000141537 -0.000009505 0.000461951 7 1 0.000094516 -0.000015970 -0.000191424 8 1 -0.000043381 -0.000002219 0.000084562 9 1 0.000024028 -0.000000249 -0.000029681 10 6 0.001005821 -0.000108648 -0.001668364 11 6 0.001005820 0.000108657 -0.001668362 12 1 0.000024028 0.000000249 -0.000029681 13 1 -0.000043381 0.000002219 0.000084562 14 1 0.000094517 0.000015970 -0.000191424 15 16 -0.001831433 0.000000012 0.002882965 16 8 -0.001535424 -0.000000018 0.001643706 17 8 -0.000434836 -0.000000010 0.000724267 18 1 0.000085371 0.000030981 -0.000125836 19 1 0.000085372 -0.000030981 -0.000125838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882965 RMS 0.000704570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712947 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64085 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.891681 0.728951 0.462671 2 6 0 1.869743 1.416165 -0.082554 3 6 0 0.734105 0.744175 -0.736905 4 6 0 0.734104 -0.744170 -0.736909 5 6 0 1.869739 -1.416166 -0.082560 6 6 0 2.891679 -0.728957 0.462668 7 1 0 -0.261986 2.557830 -1.267143 8 1 0 3.739676 1.229355 0.928665 9 1 0 1.847630 2.506263 -0.072819 10 6 0 -0.247479 1.476895 -1.292664 11 6 0 -0.247482 -1.476885 -1.292672 12 1 0 1.847623 -2.506264 -0.072831 13 1 0 3.739672 -1.229366 0.928659 14 1 0 -0.261992 -2.557819 -1.267157 15 16 0 -1.922370 0.000000 0.542249 16 8 0 -1.440621 -0.000007 1.860732 17 8 0 -3.126619 0.000000 -0.184309 18 1 0 -1.077711 -1.068400 -1.852953 19 1 0 -1.077709 1.068415 -1.852946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.468673 1.472895 0.000000 4 C 2.874755 2.526837 1.488344 0.000000 5 C 2.437862 2.832331 2.526837 1.472895 0.000000 6 C 1.457908 2.437862 2.874755 2.468673 1.346808 7 H 4.035179 2.692753 2.136046 3.489490 4.662631 8 H 1.089334 2.134036 3.470299 3.962625 3.393821 9 H 2.129702 1.090366 2.187670 3.499467 3.922504 10 C 3.673547 2.439402 1.345086 2.491084 3.783750 11 C 4.219157 3.783750 2.491084 1.345086 2.439402 12 H 3.441429 3.922504 3.499467 2.187670 1.090366 13 H 2.184317 3.393821 3.962625 3.470299 2.134036 14 H 4.872455 4.662631 3.489490 2.136046 2.692753 15 S 4.869578 4.095854 3.040871 3.040870 4.095852 16 O 4.610292 4.091505 3.468567 3.468565 4.091500 17 O 6.096711 5.194180 3.970434 3.970432 5.194176 18 H 4.934436 4.242035 2.795294 2.152522 3.455820 19 H 4.607969 3.455820 2.152522 2.795294 4.242035 6 7 8 9 10 6 C 0.000000 7 H 4.872455 0.000000 8 H 2.184317 4.753915 0.000000 9 H 3.441429 2.424778 2.492649 0.000000 10 C 4.219157 1.081333 4.570884 2.633838 0.000000 11 C 3.673547 4.034821 5.306176 4.662939 2.953780 12 H 2.129702 5.614435 4.305544 5.012527 4.662939 13 H 1.089334 5.931076 2.458722 4.305544 5.306176 14 H 4.035179 5.115649 5.931076 5.614435 4.034821 15 S 4.869577 3.545880 5.806840 4.568650 2.890222 16 O 4.610290 4.208955 5.405141 4.564275 3.680860 17 O 6.096709 3.990130 7.063712 5.571080 3.420397 18 H 4.607969 3.762728 6.018662 4.950224 2.735277 19 H 4.934436 1.796364 5.565111 3.714009 1.081690 11 12 13 14 15 11 C 0.000000 12 H 2.633838 0.000000 13 H 4.570884 2.492649 0.000000 14 H 1.081333 2.424778 4.753915 0.000000 15 S 2.890221 4.568647 5.806839 3.545877 0.000000 16 O 3.680857 4.564267 5.405138 4.208950 1.403737 17 O 3.420392 5.571074 7.063709 3.990123 1.406450 18 H 1.081690 3.714010 5.565111 1.796364 2.755345 19 H 2.735276 4.950224 6.018662 3.762728 2.755345 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 3.881318 2.850241 0.000000 19 H 3.881319 2.850244 2.136816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347626 0.6479904 0.6285536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5096609777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.886061861939E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147566 0.000010381 0.000436102 2 6 0.000256977 -0.000002554 -0.000271384 3 6 0.000581402 0.000010281 -0.000846392 4 6 0.000581400 -0.000010277 -0.000846390 5 6 0.000256975 0.000002556 -0.000271383 6 6 -0.000147567 -0.000010382 0.000436102 7 1 0.000083791 -0.000013220 -0.000166732 8 1 -0.000043567 -0.000002303 0.000079758 9 1 0.000024517 -0.000000520 -0.000031681 10 6 0.000912109 -0.000094116 -0.001499197 11 6 0.000912108 0.000094124 -0.001499195 12 1 0.000024517 0.000000520 -0.000031681 13 1 -0.000043568 0.000002302 0.000079758 14 1 0.000083790 0.000013221 -0.000166731 15 16 -0.001593161 0.000000013 0.002598617 16 8 -0.001499723 -0.000000019 0.001537575 17 8 -0.000399945 -0.000000009 0.000696732 18 1 0.000078755 0.000025874 -0.000116940 19 1 0.000078755 -0.000025873 -0.000116939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598617 RMS 0.000644407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804535 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88514 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.890412 0.728977 0.466593 2 6 0 1.871979 1.416238 -0.085073 3 6 0 0.739267 0.744193 -0.744464 4 6 0 0.739265 -0.744188 -0.744468 5 6 0 1.871975 -1.416239 -0.085080 6 6 0 2.890410 -0.728983 0.466590 7 1 0 -0.253407 2.557054 -1.284188 8 1 0 3.735710 1.229323 0.937514 9 1 0 1.850268 2.506341 -0.076345 10 6 0 -0.239525 1.476128 -1.305810 11 6 0 -0.239528 -1.476117 -1.305819 12 1 0 1.850261 -2.506342 -0.076356 13 1 0 3.735706 -1.229334 0.937508 14 1 0 -0.253413 -2.557044 -1.284202 15 16 0 -1.927502 0.000000 0.550752 16 8 0 -1.450781 -0.000007 1.870993 17 8 0 -3.129265 0.000000 -0.179646 18 1 0 -1.069607 -1.065521 -1.864703 19 1 0 -1.069606 1.065536 -1.864695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.468667 1.472915 0.000000 4 C 2.874772 2.526911 1.488381 0.000000 5 C 2.437931 2.832477 2.526911 1.472915 0.000000 6 C 1.457960 2.437931 2.874772 2.468667 1.346800 7 H 4.036174 2.693809 2.136158 3.489254 4.662850 8 H 1.089330 2.134037 3.470313 3.962636 3.393847 9 H 2.129720 1.090355 2.187664 3.499522 3.922650 10 C 3.673711 2.439720 1.344943 2.490570 3.783438 11 C 4.219053 3.783438 2.490570 1.344943 2.439720 12 H 3.441511 3.922650 3.499522 2.187664 1.090355 13 H 2.184322 3.393847 3.962636 3.470313 2.134037 14 H 4.873074 4.662850 3.489254 2.136158 2.693809 15 S 4.873478 4.104395 3.056642 3.056641 4.104393 16 O 4.620575 4.107636 3.491526 3.491524 4.107632 17 O 6.097995 5.198761 3.979746 3.979744 5.198757 18 H 4.933245 4.240181 2.793210 2.151790 3.455860 19 H 4.607593 3.455860 2.151790 2.793210 4.240181 6 7 8 9 10 6 C 0.000000 7 H 4.873074 0.000000 8 H 2.184322 4.755196 0.000000 9 H 3.441511 2.426295 2.492705 0.000000 10 C 4.219053 1.081232 4.571204 2.634418 0.000000 11 C 3.673711 4.033254 5.306078 4.662492 2.952245 12 H 2.129720 5.614469 4.305583 5.012684 4.662492 13 H 1.089330 5.931753 2.458656 4.305583 5.306078 14 H 4.036174 5.114098 5.931753 5.614469 4.033254 15 S 4.873477 3.564846 5.807993 4.576739 2.911193 16 O 4.620573 4.234080 5.411314 4.579392 3.706507 17 O 6.097993 4.003636 7.063084 5.575676 3.434792 18 H 4.607593 3.758487 6.017457 4.947938 2.731551 19 H 4.933245 1.796607 5.565093 3.714805 1.081652 11 12 13 14 15 11 C 0.000000 12 H 2.634418 0.000000 13 H 4.571204 2.492705 0.000000 14 H 1.081232 2.426295 4.755196 0.000000 15 S 2.911191 4.576736 5.807992 3.564843 0.000000 16 O 3.706504 4.579384 5.411311 4.234074 1.403674 17 O 3.434788 5.575670 7.063082 4.003629 1.406313 18 H 1.081652 3.714805 5.565093 1.796607 2.775922 19 H 2.731551 4.947938 6.017457 3.758487 2.775921 16 17 18 19 16 O 0.000000 17 O 2.649987 0.000000 18 H 3.903336 2.866520 0.000000 19 H 3.903338 2.866523 2.131056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229423 0.6449512 0.6273510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2008821446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.914750648144E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149198 0.000011101 0.000406417 2 6 0.000248004 -0.000005180 -0.000269141 3 6 0.000548789 0.000008544 -0.000799034 4 6 0.000548789 -0.000008539 -0.000799035 5 6 0.000248003 0.000005182 -0.000269142 6 6 -0.000149199 -0.000011102 0.000406419 7 1 0.000075113 -0.000010766 -0.000146185 8 1 -0.000043030 -0.000002357 0.000074324 9 1 0.000024463 -0.000000809 -0.000032356 10 6 0.000831512 -0.000079159 -0.001352315 11 6 0.000831511 0.000079166 -0.001352312 12 1 0.000024463 0.000000809 -0.000032356 13 1 -0.000043031 0.000002357 0.000074325 14 1 0.000075114 0.000010766 -0.000146186 15 16 -0.001400098 0.000000014 0.002358626 16 8 -0.001452341 -0.000000018 0.001436313 17 8 -0.000364551 -0.000000010 0.000659111 18 1 0.000072842 0.000021294 -0.000108735 19 1 0.000072844 -0.000021294 -0.000108738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358626 RMS 0.000591546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996524 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12943 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.889053 0.729000 0.470548 2 6 0 1.874288 1.416302 -0.087767 3 6 0 0.744530 0.744207 -0.752190 4 6 0 0.744528 -0.744202 -0.752194 5 6 0 1.874284 -1.416303 -0.087773 6 6 0 2.889051 -0.729006 0.470545 7 1 0 -0.245011 2.556340 -1.300468 8 1 0 3.731564 1.229294 0.946484 9 1 0 1.853078 2.506415 -0.080192 10 6 0 -0.231633 1.475438 -1.318708 11 6 0 -0.231636 -1.475427 -1.318717 12 1 0 1.853071 -2.506416 -0.080203 13 1 0 3.731560 -1.229305 0.946478 14 1 0 -0.245017 -2.556330 -1.300482 15 16 0 -1.932431 0.000000 0.559147 16 8 0 -1.461411 -0.000007 1.881412 17 8 0 -3.131868 0.000000 -0.174894 18 1 0 -1.061441 -1.062940 -1.876547 19 1 0 -1.061439 1.062955 -1.876540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.468664 1.472931 0.000000 4 C 2.874789 2.526974 1.488408 0.000000 5 C 2.437992 2.832606 2.526974 1.472931 0.000000 6 C 1.458006 2.437992 2.874789 2.468664 1.346792 7 H 4.037082 2.694765 2.136265 3.489035 4.663040 8 H 1.089326 2.134038 3.470328 3.962647 3.393870 9 H 2.129733 1.090345 2.187656 3.499568 3.922783 10 C 3.673866 2.440004 1.344818 2.490106 3.783154 11 C 4.218965 3.783154 2.490106 1.344818 2.440004 12 H 3.441584 3.922783 3.499568 2.187656 1.090345 13 H 2.184327 3.393870 3.962647 3.470328 2.134038 14 H 4.873637 4.663040 3.489035 2.136265 2.694765 15 S 4.877089 4.112848 3.072387 3.072386 4.112846 16 O 4.631256 4.124378 3.515095 3.515093 4.124373 17 O 6.099141 5.203374 3.989182 3.989180 5.203370 18 H 4.932170 4.238500 2.791323 2.151113 3.455873 19 H 4.607248 3.455873 2.151113 2.791323 4.238500 6 7 8 9 10 6 C 0.000000 7 H 4.873637 0.000000 8 H 2.184327 4.756363 0.000000 9 H 3.441584 2.427662 2.492751 0.000000 10 C 4.218965 1.081139 4.571499 2.634930 0.000000 11 C 3.673866 4.031831 5.305996 4.662085 2.950865 12 H 2.129733 5.614489 4.305618 5.012830 4.662085 13 H 1.089326 5.932368 2.458598 4.305618 5.305996 14 H 4.037082 5.112670 5.932368 5.614489 4.031831 15 S 4.877088 3.583354 5.808789 4.584860 2.931888 16 O 4.631254 4.258979 5.417773 4.595202 3.732300 17 O 6.099140 4.016931 7.062248 5.580391 3.449144 18 H 4.607248 3.754679 6.016371 4.945867 2.728209 19 H 4.932170 1.796834 5.565070 3.715488 1.081617 11 12 13 14 15 11 C 0.000000 12 H 2.634930 0.000000 13 H 4.571499 2.492751 0.000000 14 H 1.081139 2.427662 4.756363 0.000000 15 S 2.931887 4.584857 5.808787 3.583351 0.000000 16 O 3.732297 4.595194 5.417770 4.258973 1.403654 17 O 3.449139 5.580385 7.062245 4.016924 1.406223 18 H 1.081617 3.715488 5.565070 1.796834 2.796617 19 H 2.728209 4.945867 6.016371 3.754679 2.796617 16 17 18 19 16 O 0.000000 17 O 2.649305 0.000000 18 H 3.925820 2.883077 0.000000 19 H 3.925821 2.883080 2.125895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112388 0.6419264 0.6261353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8926180175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.941188168377E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-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 -0.000146947 0.000011594 0.000374257 2 6 0.000237186 -0.000007366 -0.000261405 3 6 0.000515707 0.000007282 -0.000749764 4 6 0.000515705 -0.000007278 -0.000749760 5 6 0.000237184 0.000007368 -0.000261404 6 6 -0.000146946 -0.000011595 0.000374255 7 1 0.000067995 -0.000008696 -0.000129121 8 1 -0.000041854 -0.000002381 0.000068515 9 1 0.000023927 -0.000001074 -0.000031944 10 6 0.000762055 -0.000065490 -0.001225141 11 6 0.000762054 0.000065497 -0.001225139 12 1 0.000023927 0.000001074 -0.000031944 13 1 -0.000041854 0.000002381 0.000068515 14 1 0.000067993 0.000008697 -0.000129119 15 16 -0.001245507 0.000000015 0.002156705 16 8 -0.001396793 -0.000000018 0.001340735 17 8 -0.000329133 -0.000000010 0.000614400 18 1 0.000067652 0.000017380 -0.000101322 19 1 0.000067651 -0.000017379 -0.000101320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156705 RMS 0.000544950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247730 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37372 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887636 0.729019 0.474484 2 6 0 1.876651 1.416358 -0.090586 3 6 0 0.749867 0.744217 -0.760026 4 6 0 0.749865 -0.744212 -0.760030 5 6 0 1.876647 -1.416359 -0.090592 6 6 0 2.887634 -0.729026 0.474481 7 1 0 -0.236738 2.555695 -1.316099 8 1 0 3.727297 1.229268 0.955467 9 1 0 1.856013 2.506481 -0.084256 10 6 0 -0.223778 1.474827 -1.331392 11 6 0 -0.223782 -1.474817 -1.331400 12 1 0 1.856006 -2.506482 -0.084267 13 1 0 3.727294 -1.229279 0.955461 14 1 0 -0.236744 -2.555685 -1.316113 15 16 0 -1.937214 0.000000 0.567476 16 8 0 -1.472443 -0.000007 1.891966 17 8 0 -3.134399 0.000000 -0.170129 18 1 0 -1.053197 -1.060640 -1.888494 19 1 0 -1.053196 1.060656 -1.888487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468665 1.472945 0.000000 4 C 2.874805 2.527027 1.488430 0.000000 5 C 2.438044 2.832717 2.527027 1.472945 0.000000 6 C 1.458045 2.438044 2.874805 2.468665 1.346785 7 H 4.037902 2.695624 2.136366 3.488838 4.663205 8 H 1.089323 2.134038 3.470344 3.962658 3.393890 9 H 2.129743 1.090337 2.187647 3.499606 3.922899 10 C 3.674006 2.440251 1.344706 2.489693 3.782900 11 C 4.218890 3.782900 2.489693 1.344706 2.440251 12 H 3.441647 3.922899 3.499606 2.187647 1.090337 13 H 2.184330 3.393890 3.962658 3.470344 2.134038 14 H 4.874143 4.663205 3.488838 2.136366 2.695624 15 S 4.880502 4.121248 3.088127 3.088126 4.121246 16 O 4.642308 4.141622 3.539152 3.539149 4.141617 17 O 6.100156 5.207977 3.998670 3.998667 5.207973 18 H 4.931198 4.236981 2.789622 2.150486 3.455861 19 H 4.606927 3.455861 2.150486 2.789622 4.236981 6 7 8 9 10 6 C 0.000000 7 H 4.874143 0.000000 8 H 2.184330 4.757415 0.000000 9 H 3.441647 2.428882 2.492789 0.000000 10 C 4.218890 1.081054 4.571764 2.635373 0.000000 11 C 3.674006 4.030562 5.305927 4.661722 2.949644 12 H 2.129743 5.614502 4.305648 5.012963 4.661722 13 H 1.089323 5.932923 2.458548 4.305648 5.305927 14 H 4.037902 5.111380 5.932923 5.614502 4.030562 15 S 4.880501 3.601535 5.809331 4.593014 2.952402 16 O 4.642306 4.283721 5.424523 4.611568 3.758236 17 O 6.100154 4.030045 7.061228 5.585162 3.463432 18 H 4.606926 3.751283 6.015391 4.944000 2.725233 19 H 4.931198 1.797046 5.565035 3.716068 1.081585 11 12 13 14 15 11 C 0.000000 12 H 2.635373 0.000000 13 H 4.571764 2.492789 0.000000 14 H 1.081054 2.428882 4.757415 0.000000 15 S 2.952401 4.593010 5.809330 3.601532 0.000000 16 O 3.758232 4.611560 5.424520 4.283714 1.403668 17 O 3.463427 5.585156 7.061226 4.030038 1.406169 18 H 1.081585 3.716068 5.565035 1.797046 2.817488 19 H 2.725233 4.944000 6.015391 3.751283 2.817487 16 17 18 19 16 O 0.000000 17 O 2.648458 0.000000 18 H 3.948745 2.899851 0.000000 19 H 3.948747 2.899854 2.121296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996566 0.6389142 0.6249039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5850020690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.965605109553E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141509 0.000011830 0.000340969 2 6 0.000225025 -0.000009045 -0.000249754 3 6 0.000483070 0.000006398 -0.000700188 4 6 0.000483071 -0.000006394 -0.000700192 5 6 0.000225026 0.000009047 -0.000249758 6 6 -0.000141512 -0.000011830 0.000340974 7 1 0.000062075 -0.000007013 -0.000114922 8 1 -0.000040151 -0.000002373 0.000062566 9 1 0.000023004 -0.000001285 -0.000030714 10 6 0.000702039 -0.000053790 -0.001115056 11 6 0.000702037 0.000053796 -0.001115051 12 1 0.000023003 0.000001285 -0.000030714 13 1 -0.000040151 0.000002373 0.000062568 14 1 0.000062077 0.000007014 -0.000114925 15 16 -0.001122716 -0.000000005 0.001986657 16 8 -0.001336374 -0.000000008 0.001251456 17 8 -0.000294290 0.000000000 0.000565460 18 1 0.000063136 0.000014131 -0.000094685 19 1 0.000063139 -0.000014131 -0.000094690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986657 RMS 0.000503754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516543 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61803 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.886190 0.729037 0.478353 2 6 0 1.879049 1.416405 -0.093485 3 6 0 0.755254 0.744226 -0.767923 4 6 0 0.755252 -0.744220 -0.767927 5 6 0 1.879045 -1.416406 -0.093492 6 6 0 2.886188 -0.729043 0.478350 7 1 0 -0.228543 2.555120 -1.331189 8 1 0 3.722969 1.229246 0.964367 9 1 0 1.859028 2.506539 -0.088440 10 6 0 -0.215941 1.474292 -1.343896 11 6 0 -0.215945 -1.474282 -1.343905 12 1 0 1.859021 -2.506540 -0.088451 13 1 0 3.722965 -1.229257 0.964362 14 1 0 -0.228549 -2.555109 -1.331203 15 16 0 -1.941908 0.000000 0.575784 16 8 0 -1.483815 -0.000007 1.902635 17 8 0 -3.136835 0.000000 -0.165419 18 1 0 -1.044860 -1.058595 -1.900559 19 1 0 -1.044858 1.058611 -1.900552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.468668 1.472958 0.000000 4 C 2.874821 2.527072 1.488446 0.000000 5 C 2.438088 2.832811 2.527072 1.472958 0.000000 6 C 1.458080 2.438088 2.874821 2.468668 1.346777 7 H 4.038637 2.696391 2.136461 3.488662 4.663351 8 H 1.089319 2.134039 3.470360 3.962670 3.393906 9 H 2.129749 1.090330 2.187639 3.499637 3.922999 10 C 3.674129 2.440464 1.344606 2.489329 3.782673 11 C 4.218824 3.782673 2.489329 1.344606 2.440464 12 H 3.441701 3.922999 3.499637 2.187639 1.090330 13 H 2.184333 3.393906 3.962670 3.470360 2.134039 14 H 4.874599 4.663351 3.488662 2.136461 2.696391 15 S 4.883802 4.129629 3.103885 3.103884 4.129627 16 O 4.653712 4.159276 3.563593 3.563591 4.159271 17 O 6.101046 5.212530 4.008146 4.008144 5.212526 18 H 4.930316 4.235609 2.788089 2.149905 3.455827 19 H 4.606621 3.455827 2.149905 2.788089 4.235609 6 7 8 9 10 6 C 0.000000 7 H 4.874599 0.000000 8 H 2.184333 4.758357 0.000000 9 H 3.441701 2.429967 2.492821 0.000000 10 C 4.218824 1.080976 4.571995 2.635754 0.000000 11 C 3.674129 4.029441 5.305866 4.661399 2.948574 12 H 2.129749 5.614510 4.305674 5.013079 4.661399 13 H 1.089319 5.933421 2.458503 4.305674 5.305866 14 H 4.038637 5.110229 5.933421 5.614510 4.029441 15 S 4.883801 3.619502 5.809722 4.601200 2.972821 16 O 4.653709 4.308364 5.431575 4.628364 3.784314 17 O 6.101045 4.042996 7.060054 5.589929 3.477638 18 H 4.606621 3.748265 6.014500 4.942320 2.722591 19 H 4.930316 1.797243 5.564985 3.716558 1.081555 11 12 13 14 15 11 C 0.000000 12 H 2.635754 0.000000 13 H 4.571995 2.492821 0.000000 14 H 1.080976 2.429967 4.758357 0.000000 15 S 2.972820 4.601197 5.809720 3.619500 0.000000 16 O 3.784310 4.628357 5.431572 4.308358 1.403704 17 O 3.477633 5.589923 7.060052 4.042989 1.406140 18 H 1.081555 3.716558 5.564985 1.797243 2.838590 19 H 2.722591 4.942320 6.014500 3.748265 2.838590 16 17 18 19 16 O 0.000000 17 O 2.647513 0.000000 18 H 3.972100 2.916795 0.000000 19 H 3.972102 2.916798 2.117206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881999 0.6359118 0.6236539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2781136737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.988206598618E-02 A.U. after 11 cycles NFock= 10 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133632 0.000011785 0.000307756 2 6 0.000212030 -0.000010223 -0.000235651 3 6 0.000451594 0.000005790 -0.000651693 4 6 0.000451589 -0.000005786 -0.000651682 5 6 0.000212024 0.000010225 -0.000235640 6 6 -0.000133627 -0.000011786 0.000307746 7 1 0.000057107 -0.000005670 -0.000103077 8 1 -0.000038061 -0.000002335 0.000056699 9 1 0.000021812 -0.000001427 -0.000028946 10 6 0.000649992 -0.000044140 -0.001019569 11 6 0.000649993 0.000044145 -0.001019571 12 1 0.000021812 0.000001427 -0.000028946 13 1 -0.000038060 0.000002335 0.000056696 14 1 0.000057103 0.000005671 -0.000103071 15 16 -0.001025448 0.000000028 0.001842732 16 8 -0.001274020 -0.000000024 0.001168903 17 8 -0.000260681 -0.000000015 0.000514877 18 1 0.000059239 0.000011478 -0.000088785 19 1 0.000059234 -0.000011477 -0.000088778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842732 RMS 0.000467251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770427 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86233 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884745 0.729052 0.482114 2 6 0 1.881466 1.416444 -0.096428 3 6 0 0.760674 0.744232 -0.775838 4 6 0 0.760672 -0.744226 -0.775842 5 6 0 1.881462 -1.416445 -0.096434 6 6 0 2.884743 -0.729059 0.482111 7 1 0 -0.220389 2.554609 -1.345830 8 1 0 3.718630 1.229226 0.973103 9 1 0 1.862081 2.506589 -0.092662 10 6 0 -0.208104 1.473827 -1.356251 11 6 0 -0.208107 -1.473816 -1.356260 12 1 0 1.862074 -2.506590 -0.092673 13 1 0 3.718627 -1.229237 0.973097 14 1 0 -0.220395 -2.554599 -1.345844 15 16 0 -1.946560 0.000000 0.584104 16 8 0 -1.495478 -0.000008 1.913407 17 8 0 -3.139154 0.000000 -0.160821 18 1 0 -1.036410 -1.056777 -1.912758 19 1 0 -1.036409 1.056792 -1.912751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.468674 1.472970 0.000000 4 C 2.874837 2.527109 1.488458 0.000000 5 C 2.438126 2.832890 2.527109 1.472970 0.000000 6 C 1.458111 2.438126 2.874837 2.468674 1.346769 7 H 4.039294 2.697076 2.136550 3.488508 4.663480 8 H 1.089315 2.134038 3.470377 3.962680 3.393917 9 H 2.129752 1.090323 2.187631 3.499662 3.923084 10 C 3.674234 2.440646 1.344515 2.489008 3.782472 11 C 4.218766 3.782472 2.489008 1.344515 2.440646 12 H 3.441746 3.923084 3.499662 2.187631 1.090323 13 H 2.184335 3.393917 3.962680 3.470377 2.134038 14 H 4.875007 4.663480 3.488508 2.136550 2.697076 15 S 4.887067 4.138021 3.119685 3.119684 4.138019 16 O 4.665456 4.177262 3.588335 3.588333 4.177257 17 O 6.101823 5.217000 4.017560 4.017557 5.216996 18 H 4.929509 4.234369 2.786706 2.149366 3.455774 19 H 4.606326 3.455774 2.149366 2.786706 4.234369 6 7 8 9 10 6 C 0.000000 7 H 4.875007 0.000000 8 H 2.184335 4.759198 0.000000 9 H 3.441746 2.430930 2.492847 0.000000 10 C 4.218766 1.080903 4.572195 2.636081 0.000000 11 C 3.674234 4.028458 5.305811 4.661114 2.947643 12 H 2.129752 5.614516 4.305694 5.013179 4.661114 13 H 1.089315 5.933866 2.458463 4.305694 5.305811 14 H 4.039294 5.109208 5.933866 5.614516 4.028458 15 S 4.887066 3.637353 5.810051 4.609419 2.993221 16 O 4.665454 4.332960 5.438944 4.645486 3.810536 17 O 6.101821 4.055794 7.058752 5.594639 3.491743 18 H 4.606326 3.745585 6.013686 4.940807 2.720247 19 H 4.929509 1.797427 5.564915 3.716972 1.081526 11 12 13 14 15 11 C 0.000000 12 H 2.636081 0.000000 13 H 4.572195 2.492847 0.000000 14 H 1.080903 2.430930 4.759198 0.000000 15 S 2.993219 4.609416 5.810050 3.637350 0.000000 16 O 3.810532 4.645478 5.438941 4.332953 1.403753 17 O 3.491739 5.594633 7.058750 4.055786 1.406127 18 H 1.081526 3.716972 5.564915 1.797427 2.859977 19 H 2.720247 4.940807 6.013686 3.745585 2.859977 16 17 18 19 16 O 0.000000 17 O 2.646525 0.000000 18 H 3.995878 2.933869 0.000000 19 H 3.995880 2.933872 2.113569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768725 0.6329159 0.6223825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9719966521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100917817982E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124092 0.000011516 0.000275602 2 6 0.000198778 -0.000010957 -0.000220370 3 6 0.000421754 0.000005408 -0.000605332 4 6 0.000421758 -0.000005403 -0.000605342 5 6 0.000198780 0.000010958 -0.000220377 6 6 -0.000124098 -0.000011515 0.000275614 7 1 0.000052880 -0.000004609 -0.000093109 8 1 -0.000035716 -0.000002272 0.000051069 9 1 0.000020447 -0.000001502 -0.000026870 10 6 0.000604704 -0.000036350 -0.000936498 11 6 0.000604698 0.000036357 -0.000936487 12 1 0.000020446 0.000001502 -0.000026870 13 1 -0.000035717 0.000002272 0.000051072 14 1 0.000052884 0.000004608 -0.000093114 15 16 -0.000948165 0.000000017 0.001719932 16 8 -0.001212250 -0.000000019 0.001093190 17 8 -0.000228828 -0.000000011 0.000464915 18 1 0.000055867 0.000009325 -0.000083509 19 1 0.000055872 -0.000009325 -0.000083516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719932 RMS 0.000434878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991891 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10663 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883325 0.729066 0.485735 2 6 0 1.883890 1.416477 -0.099382 3 6 0 0.766112 0.744236 -0.783738 4 6 0 0.766110 -0.744231 -0.783742 5 6 0 1.883886 -1.416478 -0.099389 6 6 0 2.883323 -0.729073 0.485732 7 1 0 -0.212249 2.554158 -1.360097 8 1 0 3.714329 1.229208 0.981609 9 1 0 1.865139 2.506630 -0.096855 10 6 0 -0.200252 1.473423 -1.368482 11 6 0 -0.200256 -1.473412 -1.368490 12 1 0 1.865131 -2.506631 -0.096866 13 1 0 3.714325 -1.229219 0.981604 14 1 0 -0.212255 -2.554148 -1.360111 15 16 0 -1.951210 0.000001 0.592465 16 8 0 -1.507393 -0.000008 1.924268 17 8 0 -3.141341 0.000000 -0.156379 18 1 0 -1.027834 -1.055158 -1.925104 19 1 0 -1.027832 1.055174 -1.925098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.468681 1.472982 0.000000 4 C 2.874852 2.527140 1.488467 0.000000 5 C 2.438157 2.832955 2.527140 1.472982 0.000000 6 C 1.458138 2.438157 2.874852 2.468681 1.346762 7 H 4.039881 2.697688 2.136633 3.488372 4.663595 8 H 1.089311 2.134038 3.470393 3.962690 3.393925 9 H 2.129753 1.090317 2.187624 3.499682 3.923153 10 C 3.674322 2.440800 1.344433 2.488727 3.782295 11 C 4.218712 3.782295 2.488727 1.344433 2.440800 12 H 3.441784 3.923153 3.499682 2.187624 1.090317 13 H 2.184337 3.393925 3.962690 3.470393 2.134038 14 H 4.875373 4.663595 3.488372 2.136633 2.697688 15 S 4.890364 4.146450 3.135548 3.135547 4.146448 16 O 4.677535 4.195520 3.613312 3.613309 4.195515 17 O 6.102496 5.221360 4.026867 4.026865 5.221356 18 H 4.928769 4.233246 2.785458 2.148865 3.455705 19 H 4.606041 3.455705 2.148865 2.785458 4.233246 6 7 8 9 10 6 C 0.000000 7 H 4.875373 0.000000 8 H 2.184336 4.759947 0.000000 9 H 3.441784 2.431785 2.492869 0.000000 10 C 4.218712 1.080835 4.572364 2.636360 0.000000 11 C 3.674322 4.027597 5.305760 4.660863 2.946834 12 H 2.129753 5.614521 4.305709 5.013261 4.660863 13 H 1.089311 5.934264 2.458427 4.305709 5.305760 14 H 4.039881 5.108306 5.934264 5.614521 4.027597 15 S 4.890363 3.655161 5.810397 4.617669 3.013658 16 O 4.677533 4.357547 5.446647 4.662847 3.836902 17 O 6.102494 4.068445 7.057349 5.599248 3.505734 18 H 4.606041 3.743204 6.012937 4.939445 2.718169 19 H 4.928769 1.797597 5.564828 3.717321 1.081499 11 12 13 14 15 11 C 0.000000 12 H 2.636360 0.000000 13 H 4.572364 2.492869 0.000000 14 H 1.080835 2.431785 4.759947 0.000000 15 S 3.013657 4.617666 5.810395 3.655159 0.000000 16 O 3.836898 4.662839 5.446643 4.357540 1.403807 17 O 3.505729 5.599242 7.057347 4.068437 1.406123 18 H 1.081499 3.717321 5.564828 1.797597 2.881690 19 H 2.718168 4.939445 6.012937 3.743204 2.881690 16 17 18 19 16 O 0.000000 17 O 2.645540 0.000000 18 H 4.020073 2.951044 0.000000 19 H 4.020075 2.951047 2.110332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656794 0.6299239 0.6210872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6666845579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.102868979810E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113654 0.000011068 0.000245370 2 6 0.000185802 -0.000011327 -0.000205066 3 6 0.000393920 0.000005194 -0.000561872 4 6 0.000393910 -0.000005191 -0.000561850 5 6 0.000185793 0.000011329 -0.000205050 6 6 -0.000113647 -0.000011068 0.000245356 7 1 0.000049259 -0.000003770 -0.000084671 8 1 -0.000033241 -0.000002188 0.000045804 9 1 0.000019013 -0.000001517 -0.000024685 10 6 0.000565136 -0.000030144 -0.000863955 11 6 0.000565138 0.000030148 -0.000863961 12 1 0.000019012 0.000001517 -0.000024684 13 1 -0.000033238 0.000002188 0.000045798 14 1 0.000049253 0.000003771 -0.000084663 15 16 -0.000886082 0.000000002 0.001614011 16 8 -0.001153023 -0.000000013 0.001024324 17 8 -0.000199250 -0.000000001 0.000417355 18 1 0.000052952 0.000007583 -0.000078785 19 1 0.000052946 -0.000007582 -0.000078775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614011 RMS 0.000406171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165386 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35094 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.881952 0.729078 0.489193 2 6 0 1.886312 1.416503 -0.102327 3 6 0 0.771557 0.744239 -0.791598 4 6 0 0.771555 -0.744233 -0.791602 5 6 0 1.886308 -1.416504 -0.102334 6 6 0 2.881950 -0.729085 0.489190 7 1 0 -0.204104 2.553761 -1.374045 8 1 0 3.710101 1.229192 0.989838 9 1 0 1.868176 2.506663 -0.100972 10 6 0 -0.192377 1.473073 -1.380605 11 6 0 -0.192380 -1.473062 -1.380613 12 1 0 1.868168 -2.506664 -0.100983 13 1 0 3.710097 -1.229203 0.989833 14 1 0 -0.204111 -2.553750 -1.374059 15 16 0 -1.955887 0.000000 0.600885 16 8 0 -1.519535 -0.000008 1.935210 17 8 0 -3.143387 0.000000 -0.152123 18 1 0 -1.019119 -1.053717 -1.937604 19 1 0 -1.019118 1.053733 -1.937596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346754 0.000000 3 C 2.468688 1.472994 0.000000 4 C 2.874866 2.527165 1.488472 0.000000 5 C 2.438182 2.833007 2.527165 1.472994 0.000000 6 C 1.458163 2.438182 2.874866 2.468688 1.346754 7 H 4.040404 2.698234 2.136710 3.488254 4.663698 8 H 1.089307 2.134037 3.470408 3.962699 3.393930 9 H 2.129753 1.090312 2.187619 3.499696 3.923209 10 C 3.674394 2.440931 1.344358 2.488481 3.782137 11 C 4.218663 3.782137 2.488481 1.344358 2.440931 12 H 3.441815 3.923209 3.499696 2.187619 1.090312 13 H 2.184337 3.393930 3.962699 3.470408 2.134037 14 H 4.875700 4.663698 3.488254 2.136710 2.698234 15 S 4.893743 4.154935 3.151484 3.151483 4.154933 16 O 4.689949 4.214007 3.638473 3.638471 4.214002 17 O 6.103077 5.225594 4.036038 4.036036 5.225590 18 H 4.928089 4.232228 2.784330 2.148398 3.455624 19 H 4.605763 3.455624 2.148398 2.784330 4.232228 6 7 8 9 10 6 C 0.000000 7 H 4.875700 0.000000 8 H 2.184337 4.760612 0.000000 9 H 3.441815 2.432546 2.492888 0.000000 10 C 4.218663 1.080771 4.572506 2.636597 0.000000 11 C 3.674394 4.026845 5.305711 4.660642 2.946135 12 H 2.129753 5.614526 4.305720 5.013327 4.660642 13 H 1.089307 5.934619 2.458394 4.305720 5.305711 14 H 4.040405 5.107511 5.934619 5.614526 4.026845 15 S 4.893742 3.672981 5.810819 4.625950 3.034174 16 O 4.689946 4.382153 5.454699 4.680386 3.863411 17 O 6.103075 4.080952 7.055868 5.603725 3.519598 18 H 4.605763 3.741089 6.012246 4.938218 2.716324 19 H 4.928089 1.797754 5.564725 3.717614 1.081474 11 12 13 14 15 11 C 0.000000 12 H 2.636597 0.000000 13 H 4.572506 2.492888 0.000000 14 H 1.080771 2.432546 4.760612 0.000000 15 S 3.034173 4.625947 5.810817 3.672978 0.000000 16 O 3.863406 4.680378 5.454696 4.382146 1.403861 17 O 3.519593 5.603718 7.055866 4.080944 1.406121 18 H 1.081474 3.717615 5.564725 1.797754 2.903753 19 H 2.716324 4.938218 6.012246 3.741089 2.903752 16 17 18 19 16 O 0.000000 17 O 2.644590 0.000000 18 H 4.044676 2.968294 0.000000 19 H 4.044677 2.968297 2.107450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546266 0.6269334 0.6197654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3622181433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.104689791937E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102841 0.000010480 0.000217435 2 6 0.000173395 -0.000011413 -0.000190288 3 6 0.000368340 0.000005079 -0.000521848 4 6 0.000368347 -0.000005075 -0.000521866 5 6 0.000173395 0.000011413 -0.000190296 6 6 -0.000102849 -0.000010479 0.000217450 7 1 0.000046120 -0.000003106 -0.000077461 8 1 -0.000030754 -0.000002091 0.000040988 9 1 0.000017594 -0.000001488 -0.000022538 10 6 0.000530414 -0.000025215 -0.000800364 11 6 0.000530405 0.000025222 -0.000800349 12 1 0.000017594 0.000001488 -0.000022538 13 1 -0.000030757 0.000002091 0.000040994 14 1 0.000046126 0.000003106 -0.000077468 15 16 -0.000835452 0.000000019 0.001521696 16 8 -0.001097685 -0.000000018 0.000962037 17 8 -0.000172222 -0.000000013 0.000373446 18 1 0.000050412 0.000006169 -0.000074510 19 1 0.000050419 -0.000006170 -0.000074520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521696 RMS 0.000380730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004295128 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59524 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880642 0.729089 0.492471 2 6 0 1.888728 1.416523 -0.105248 3 6 0 0.777002 0.744240 -0.799400 4 6 0 0.777000 -0.744234 -0.799404 5 6 0 1.888724 -1.416524 -0.105254 6 6 0 2.880640 -0.729095 0.492468 7 1 0 -0.195943 2.553411 -1.387716 8 1 0 3.705976 1.229176 0.997759 9 1 0 1.871174 2.506689 -0.104980 10 6 0 -0.184472 1.472771 -1.392631 11 6 0 -0.184476 -1.472760 -1.392639 12 1 0 1.871166 -2.506690 -0.104991 13 1 0 3.705972 -1.229188 0.997754 14 1 0 -0.195949 -2.553401 -1.387729 15 16 0 -1.960612 0.000001 0.609376 16 8 0 -1.531883 -0.000008 1.946223 17 8 0 -3.145285 -0.000001 -0.148070 18 1 0 -1.010263 -1.052433 -1.950254 19 1 0 -1.010261 1.052449 -1.950248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.468697 1.473006 0.000000 4 C 2.874880 2.527185 1.488474 0.000000 5 C 2.438203 2.833048 2.527185 1.473006 0.000000 6 C 1.458184 2.438203 2.874880 2.468697 1.346747 7 H 4.040871 2.698721 2.136783 3.488151 4.663790 8 H 1.089302 2.134037 3.470423 3.962707 3.393932 9 H 2.129750 1.090307 2.187614 3.499706 3.923252 10 C 3.674452 2.441040 1.344289 2.488265 3.781998 11 C 4.218617 3.781998 2.488265 1.344289 2.441040 12 H 3.441840 3.923252 3.499706 2.187614 1.090307 13 H 2.184337 3.393932 3.962707 3.470423 2.134037 14 H 4.875993 4.663790 3.488151 2.136783 2.698721 15 S 4.897242 4.163489 3.167503 3.167502 4.163487 16 O 4.702697 4.232691 3.663783 3.663780 4.232686 17 O 6.103578 5.229690 4.045054 4.045051 5.229686 18 H 4.927461 4.231305 2.783310 2.147965 3.455534 19 H 4.605493 3.455533 2.147965 2.783310 4.231305 6 7 8 9 10 6 C 0.000000 7 H 4.875993 0.000000 8 H 2.184337 4.761204 0.000000 9 H 3.441840 2.433221 2.492904 0.000000 10 C 4.218617 1.080712 4.572624 2.636799 0.000000 11 C 3.674452 4.026191 5.305665 4.660448 2.945532 12 H 2.129750 5.614530 4.305726 5.013378 4.660448 13 H 1.089302 5.934936 2.458364 4.305726 5.305665 14 H 4.040871 5.106812 5.934936 5.614530 4.026191 15 S 4.897241 3.690845 5.811363 4.634261 3.054792 16 O 4.702694 4.406794 5.463117 4.698059 3.890057 17 O 6.103576 4.093318 7.054330 5.608048 3.533327 18 H 4.605493 3.739209 6.011608 4.937111 2.714688 19 H 4.927461 1.797900 5.564608 3.717861 1.081450 11 12 13 14 15 11 C 0.000000 12 H 2.636799 0.000000 13 H 4.572624 2.492904 0.000000 14 H 1.080712 2.433221 4.761204 0.000000 15 S 3.054791 4.634257 5.811361 3.690843 0.000000 16 O 3.890052 4.698050 5.463113 4.406787 1.403913 17 O 3.533322 5.608041 7.054328 4.093310 1.406120 18 H 1.081450 3.717861 5.564608 1.797900 2.926173 19 H 2.714688 4.937111 6.011608 3.739209 2.926173 16 17 18 19 16 O 0.000000 17 O 2.643696 0.000000 18 H 4.069671 2.985599 0.000000 19 H 4.069674 2.985603 2.104882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437213 0.6239430 0.6184152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0586540627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106394632579E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092241 0.000009826 0.000192234 2 6 0.000161962 -0.000011293 -0.000176720 3 6 0.000345102 0.000005052 -0.000485508 4 6 0.000345090 -0.000005050 -0.000485484 5 6 0.000161954 0.000011296 -0.000176704 6 6 -0.000092237 -0.000009827 0.000192224 7 1 0.000043385 -0.000002580 -0.000071267 8 1 -0.000028342 -0.000001985 0.000036661 9 1 0.000016241 -0.000001432 -0.000020517 10 6 0.000499848 -0.000021330 -0.000744435 11 6 0.000499851 0.000021333 -0.000744443 12 1 0.000016241 0.000001432 -0.000020516 13 1 -0.000028340 0.000001985 0.000036655 14 1 0.000043377 0.000002581 -0.000071258 15 16 -0.000793254 0.000000008 0.001440346 16 8 -0.001047088 -0.000000019 0.000905995 17 8 -0.000147934 0.000000001 0.000333984 18 1 0.000048197 0.000005026 -0.000070629 19 1 0.000048189 -0.000005025 -0.000070617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440346 RMS 0.000358205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380693 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83954 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.879407 0.729098 0.495562 2 6 0 1.891134 1.416539 -0.108136 3 6 0 0.782441 0.744240 -0.807132 4 6 0 0.782439 -0.744234 -0.807136 5 6 0 1.891130 -1.416540 -0.108142 6 6 0 2.879405 -0.729105 0.495559 7 1 0 -0.187761 2.553104 -1.401138 8 1 0 3.701974 1.229163 1.005356 9 1 0 1.874124 2.506708 -0.108864 10 6 0 -0.176536 1.472511 -1.404565 11 6 0 -0.176540 -1.472501 -1.404573 12 1 0 1.874116 -2.506709 -0.108875 13 1 0 3.701970 -1.229174 1.005350 14 1 0 -0.187767 -2.553093 -1.401151 15 16 0 -1.965397 0.000001 0.617939 16 8 0 -1.544427 -0.000008 1.957300 17 8 0 -3.147036 -0.000001 -0.144224 18 1 0 -1.001265 -1.051289 -1.963049 19 1 0 -1.001264 1.051305 -1.963042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 2.468706 1.473018 0.000000 4 C 2.874892 2.527201 1.488474 0.000000 5 C 2.438219 2.833079 2.527201 1.473018 0.000000 6 C 1.458203 2.438219 2.874892 2.468706 1.346740 7 H 4.041286 2.699155 2.136850 3.488061 4.663872 8 H 1.089297 2.134036 3.470437 3.962714 3.393932 9 H 2.129747 1.090302 2.187611 3.499712 3.923284 10 C 3.674499 2.441132 1.344226 2.488075 3.781875 11 C 4.218574 3.781875 2.488075 1.344226 2.441132 12 H 3.441860 3.923284 3.499712 2.187611 1.090302 13 H 2.184336 3.393932 3.962714 3.470437 2.134036 14 H 4.876255 4.663872 3.488061 2.136850 2.699155 15 S 4.900886 4.172121 3.183604 3.183603 4.172119 16 O 4.715780 4.251554 3.689215 3.689212 4.251548 17 O 6.104009 5.233645 4.053903 4.053901 5.233641 18 H 4.926882 4.230467 2.782387 2.147561 3.455436 19 H 4.605232 3.455436 2.147561 2.782387 4.230467 6 7 8 9 10 6 C 0.000000 7 H 4.876255 0.000000 8 H 2.184336 4.761729 0.000000 9 H 3.441860 2.433822 2.492918 0.000000 10 C 4.218574 1.080657 4.572721 2.636970 0.000000 11 C 3.674499 4.025622 5.305620 4.660277 2.945012 12 H 2.129747 5.614533 4.305729 5.013416 4.660277 13 H 1.089297 5.935218 2.458337 4.305729 5.305620 14 H 4.041286 5.106198 5.935218 5.614533 4.025622 15 S 4.900886 3.708773 5.812058 4.642601 3.075522 16 O 4.715778 4.431482 5.471908 4.715840 3.916832 17 O 6.104007 4.105543 7.052752 5.612208 3.546917 18 H 4.605232 3.737537 6.011018 4.936112 2.713236 19 H 4.926882 1.798034 5.564482 3.718067 1.081428 11 12 13 14 15 11 C 0.000000 12 H 2.636970 0.000000 13 H 4.572721 2.492918 0.000000 14 H 1.080657 2.433822 4.761729 0.000000 15 S 3.075520 4.642597 5.812057 3.708771 0.000000 16 O 3.916828 4.715831 5.471905 4.431474 1.403959 17 O 3.546912 5.612201 7.052749 4.105535 1.406116 18 H 1.081428 3.718067 5.564482 1.798034 2.948942 19 H 2.713236 4.936112 6.011018 3.737537 2.948941 16 17 18 19 16 O 0.000000 17 O 2.642869 0.000000 18 H 4.095040 3.002942 0.000000 19 H 4.095041 3.002945 2.102594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329714 0.6209517 0.6170349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7560693354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.107996614482E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082139 0.000009144 0.000169734 2 6 0.000151571 -0.000011035 -0.000164434 3 6 0.000324217 0.000005058 -0.000452861 4 6 0.000324233 -0.000005054 -0.000452891 5 6 0.000151578 0.000011035 -0.000164454 6 6 -0.000082151 -0.000009142 0.000169756 7 1 0.000040969 -0.000002157 -0.000065887 8 1 -0.000026065 -0.000001879 0.000032819 9 1 0.000015002 -0.000001358 -0.000018695 10 6 0.000472829 -0.000018263 -0.000695131 11 6 0.000472817 0.000018269 -0.000695110 12 1 0.000015002 0.000001358 -0.000018697 13 1 -0.000026069 0.000001879 0.000032827 14 1 0.000040979 0.000002157 -0.000065900 15 16 -0.000757368 0.000000005 0.001368147 16 8 -0.001001520 -0.000000006 0.000855655 17 8 -0.000126367 -0.000000010 0.000299250 18 1 0.000046234 0.000004093 -0.000067054 19 1 0.000046247 -0.000004094 -0.000067074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368147 RMS 0.000338272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437577 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08385 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.878255 0.729106 0.498466 2 6 0 1.893531 1.416550 -0.110988 3 6 0 0.787873 0.744238 -0.814788 4 6 0 0.787871 -0.744233 -0.814792 5 6 0 1.893527 -1.416551 -0.110995 6 6 0 2.878252 -0.729113 0.498463 7 1 0 -0.179556 2.552835 -1.414330 8 1 0 3.698105 1.229150 1.012625 9 1 0 1.877022 2.506721 -0.112619 10 6 0 -0.168570 1.472288 -1.416410 11 6 0 -0.168574 -1.472277 -1.416418 12 1 0 1.877014 -2.506722 -0.112630 13 1 0 3.698101 -1.229161 1.012620 14 1 0 -0.179563 -2.552824 -1.414343 15 16 0 -1.970246 0.000001 0.626574 16 8 0 -1.557161 -0.000008 1.968430 17 8 0 -3.148643 -0.000001 -0.140581 18 1 0 -0.992133 -1.050269 -1.975972 19 1 0 -0.992131 1.050285 -1.975966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.468716 1.473030 0.000000 4 C 2.874904 2.527213 1.488471 0.000000 5 C 2.438232 2.833101 2.527213 1.473030 0.000000 6 C 1.458219 2.438232 2.874904 2.468716 1.346734 7 H 4.041655 2.699543 2.136912 3.487982 4.663945 8 H 1.089292 2.134036 3.470450 3.962720 3.393929 9 H 2.129743 1.090297 2.187609 3.499713 3.923307 10 C 3.674535 2.441208 1.344169 2.487909 3.781765 11 C 4.218534 3.781765 2.487909 1.344169 2.441208 12 H 3.441875 3.923307 3.499713 2.187609 1.090297 13 H 2.184334 3.393929 3.962720 3.470450 2.134036 14 H 4.876489 4.663945 3.487982 2.136912 2.699543 15 S 4.904688 4.180835 3.199787 3.199786 4.180834 16 O 4.729198 4.270585 3.714753 3.714751 4.270579 17 O 6.104381 5.237462 4.062586 4.062584 5.237458 18 H 4.926349 4.229707 2.781551 2.147187 3.455335 19 H 4.604981 3.455335 2.147187 2.781551 4.229707 6 7 8 9 10 6 C 0.000000 7 H 4.876489 0.000000 8 H 2.184334 4.762196 0.000000 9 H 3.441875 2.434356 2.492931 0.000000 10 C 4.218534 1.080604 4.572801 2.637114 0.000000 11 C 3.674535 4.025127 5.305578 4.660126 2.944565 12 H 2.129743 5.614536 4.305729 5.013443 4.660126 13 H 1.089292 5.935470 2.458311 4.305729 5.305578 14 H 4.041655 5.105659 5.935470 5.614536 4.025127 15 S 4.904687 3.726770 5.812921 4.650970 3.096361 16 O 4.729195 4.456216 5.481078 4.733716 3.943727 17 O 6.104379 4.117630 7.051145 5.616203 3.560366 18 H 4.604981 3.736052 6.010474 4.935211 2.711948 19 H 4.926349 1.798157 5.564349 3.718239 1.081407 11 12 13 14 15 11 C 0.000000 12 H 2.637114 0.000000 13 H 4.572801 2.492931 0.000000 14 H 1.080604 2.434356 4.762196 0.000000 15 S 3.096359 4.650967 5.812919 3.726768 0.000000 16 O 3.943722 4.733707 5.481074 4.456209 1.404001 17 O 3.560361 5.616196 7.051142 4.117622 1.406110 18 H 1.081407 3.718239 5.564349 1.798157 2.972039 19 H 2.711948 4.935211 6.010474 3.736052 2.972040 16 17 18 19 16 O 0.000000 17 O 2.642110 0.000000 18 H 4.120754 3.020307 0.000000 19 H 4.120757 3.020312 2.100554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223844 0.6179593 0.6156234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4545555165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.109507566367E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072816 0.000008471 0.000149973 2 6 0.000142322 -0.000010701 -0.000153629 3 6 0.000305643 0.000005097 -0.000423856 4 6 0.000305634 -0.000005094 -0.000423835 5 6 0.000142322 0.000010703 -0.000153621 6 6 -0.000072808 -0.000008473 0.000149956 7 1 0.000038845 -0.000001817 -0.000061223 8 1 -0.000023973 -0.000001771 0.000029460 9 1 0.000013894 -0.000001279 -0.000017092 10 6 0.000448846 -0.000015852 -0.000651521 11 6 0.000448845 0.000015853 -0.000651523 12 1 0.000013895 0.000001279 -0.000017091 13 1 -0.000023971 0.000001771 0.000029456 14 1 0.000038838 0.000001818 -0.000061213 15 16 -0.000726209 0.000000021 0.001303641 16 8 -0.000960916 -0.000000018 0.000810493 17 8 -0.000107417 -0.000000012 0.000269197 18 1 0.000044516 0.000003338 -0.000063792 19 1 0.000044509 -0.000003335 -0.000063781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303641 RMS 0.000320631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004476443 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32815 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.877187 0.729114 0.501185 2 6 0 1.895921 1.416557 -0.113807 3 6 0 0.793298 0.744235 -0.822367 4 6 0 0.793296 -0.744230 -0.822371 5 6 0 1.895917 -1.416558 -0.113813 6 6 0 2.877185 -0.729120 0.501182 7 1 0 -0.171332 2.552598 -1.427307 8 1 0 3.694375 1.229138 1.019573 9 1 0 1.879870 2.506729 -0.116250 10 6 0 -0.160576 1.472096 -1.428165 11 6 0 -0.160580 -1.472085 -1.428173 12 1 0 1.879862 -2.506730 -0.116261 13 1 0 3.694371 -1.229149 1.019568 14 1 0 -0.171338 -2.552587 -1.427320 15 16 0 -1.975160 0.000001 0.635274 16 8 0 -1.570079 -0.000009 1.979607 17 8 0 -3.150112 -0.000001 -0.137130 18 1 0 -0.982873 -1.049359 -1.989007 19 1 0 -0.982871 1.049375 -1.989001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.468727 1.473042 0.000000 4 C 2.874916 2.527221 1.488465 0.000000 5 C 2.438241 2.833115 2.527221 1.473042 0.000000 6 C 1.458234 2.438241 2.874916 2.468727 1.346728 7 H 4.041985 2.699890 2.136969 3.487912 4.664009 8 H 1.089287 2.134037 3.470464 3.962726 3.393924 9 H 2.129738 1.090293 2.187607 3.499712 3.923321 10 C 3.674564 2.441271 1.344116 2.487762 3.781667 11 C 4.218498 3.781667 2.487762 1.344116 2.441271 12 H 3.441886 3.923321 3.499712 2.187607 1.090293 13 H 2.184332 3.393924 3.962726 3.470464 2.134037 14 H 4.876699 4.664009 3.487912 2.136969 2.699890 15 S 4.908651 4.189633 3.216047 3.216046 4.189631 16 O 4.742944 4.289778 3.740388 3.740385 4.289772 17 O 6.104702 5.241147 4.071107 4.071104 5.241143 18 H 4.925859 4.229016 2.780794 2.146840 3.455231 19 H 4.604741 3.455231 2.146840 2.780794 4.229016 6 7 8 9 10 6 C 0.000000 7 H 4.876699 0.000000 8 H 2.184332 4.762610 0.000000 9 H 3.441886 2.434831 2.492942 0.000000 10 C 4.218498 1.080556 4.572866 2.637235 0.000000 11 C 3.674564 4.024698 5.305539 4.659993 2.944181 12 H 2.129738 5.614538 4.305727 5.013459 4.659993 13 H 1.089287 5.935694 2.458287 4.305727 5.305539 14 H 4.041985 5.105185 5.935694 5.614538 4.024698 15 S 4.908650 3.744835 5.813956 4.659370 3.117300 16 O 4.742942 4.480999 5.490622 4.751683 3.970730 17 O 6.104700 4.129582 7.049520 5.620039 3.573676 18 H 4.604741 3.734730 6.009971 4.934398 2.710803 19 H 4.925859 1.798270 5.564213 3.718381 1.081387 11 12 13 14 15 11 C 0.000000 12 H 2.637235 0.000000 13 H 4.572866 2.492942 0.000000 14 H 1.080556 2.434831 4.762610 0.000000 15 S 3.117299 4.659367 5.813955 3.744832 0.000000 16 O 3.970725 4.751674 5.490618 4.480991 1.404037 17 O 3.573671 5.620032 7.049518 4.129573 1.406101 18 H 1.081387 3.718381 5.564213 1.798270 2.995437 19 H 2.710803 4.934398 6.009971 3.734729 2.995437 16 17 18 19 16 O 0.000000 17 O 2.641416 0.000000 18 H 4.146788 3.037684 0.000000 19 H 4.146790 3.037688 2.098735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119675 0.6149660 0.6141800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1542150255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.110938017045E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064392 0.000007865 0.000132715 2 6 0.000134242 -0.000010324 -0.000144244 3 6 0.000289133 0.000005135 -0.000398109 4 6 0.000289142 -0.000005131 -0.000398127 5 6 0.000134248 0.000010325 -0.000144260 6 6 -0.000064400 -0.000007864 0.000132730 7 1 0.000036932 -0.000001544 -0.000057110 8 1 -0.000022081 -0.000001673 0.000026524 9 1 0.000012917 -0.000001202 -0.000015695 10 6 0.000427525 -0.000013960 -0.000612918 11 6 0.000427517 0.000013965 -0.000612905 12 1 0.000012917 0.000001202 -0.000015696 13 1 -0.000022083 0.000001673 0.000026529 14 1 0.000036939 0.000001543 -0.000057119 15 16 -0.000698644 0.000000007 0.001245711 16 8 -0.000924954 -0.000000010 0.000769933 17 8 -0.000090885 -0.000000006 0.000243540 18 1 0.000042958 0.000002719 -0.000060743 19 1 0.000042967 -0.000002720 -0.000060756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245711 RMS 0.000304999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004509143 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57245 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876204 0.729120 0.503729 2 6 0 1.898306 1.416561 -0.116596 3 6 0 0.798715 0.744231 -0.829869 4 6 0 0.798713 -0.744226 -0.829873 5 6 0 1.898302 -1.416562 -0.116603 6 6 0 2.876202 -0.729127 0.503726 7 1 0 -0.163092 2.552390 -1.440079 8 1 0 3.690781 1.229127 1.026216 9 1 0 1.882672 2.506733 -0.119767 10 6 0 -0.152558 1.471931 -1.439829 11 6 0 -0.152562 -1.471920 -1.439836 12 1 0 1.882664 -2.506734 -0.119779 13 1 0 3.690777 -1.229138 1.026211 14 1 0 -0.163099 -2.552378 -1.440092 15 16 0 -1.980136 0.000001 0.644033 16 8 0 -1.583178 -0.000009 1.990821 17 8 0 -3.151450 -0.000001 -0.133856 18 1 0 -0.973498 -1.048547 -2.002134 19 1 0 -0.973495 1.048563 -2.002128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346723 0.000000 3 C 2.468739 1.473053 0.000000 4 C 2.874928 2.527225 1.488457 0.000000 5 C 2.438248 2.833123 2.527225 1.473053 0.000000 6 C 1.458247 2.438248 2.874928 2.468739 1.346723 7 H 4.042279 2.700199 2.137023 3.487850 4.664066 8 H 1.089282 2.134037 3.470478 3.962732 3.393919 9 H 2.129733 1.090289 2.187606 3.499707 3.923327 10 C 3.674586 2.441322 1.344068 2.487632 3.781580 11 C 4.218465 3.781580 2.487632 1.344068 2.441322 12 H 3.441894 3.923327 3.499707 2.187606 1.090289 13 H 2.184329 3.393919 3.962732 3.470478 2.134037 14 H 4.876887 4.664066 3.487850 2.137023 2.700199 15 S 4.912773 4.198513 3.232380 3.232379 4.198511 16 O 4.757012 4.309131 3.766112 3.766109 4.309125 17 O 6.104977 5.244710 4.079475 4.079473 5.244706 18 H 4.925409 4.228388 2.780107 2.146518 3.455126 19 H 4.604514 3.455126 2.146518 2.780107 4.228388 6 7 8 9 10 6 C 0.000000 7 H 4.876887 0.000000 8 H 2.184329 4.762979 0.000000 9 H 3.441894 2.435253 2.492953 0.000000 10 C 4.218465 1.080510 4.572919 2.637336 0.000000 11 C 3.674586 4.024323 5.305502 4.659875 2.943851 12 H 2.129733 5.614539 4.305722 5.013467 4.659875 13 H 1.089282 5.935895 2.458265 4.305722 5.305502 14 H 4.042279 5.104768 5.935895 5.614539 4.024323 15 S 4.912772 3.762958 5.815162 4.667802 3.138327 16 O 4.757009 4.505824 5.500535 4.769743 3.997829 17 O 6.104975 4.141400 7.047882 5.623726 3.586851 18 H 4.604514 3.733552 6.009509 4.933662 2.709786 19 H 4.925409 1.798374 5.564076 3.718499 1.081369 11 12 13 14 15 11 C 0.000000 12 H 2.637335 0.000000 13 H 4.572919 2.492953 0.000000 14 H 1.080510 2.435253 4.762979 0.000000 15 S 3.138326 4.667800 5.815161 3.762956 0.000000 16 O 3.997824 4.769734 5.500531 4.505816 1.404070 17 O 3.586845 5.623719 7.047879 4.141392 1.406090 18 H 1.081369 3.718499 5.564076 1.798373 3.019101 19 H 2.709786 4.933662 6.009509 3.733551 3.019102 16 17 18 19 16 O 0.000000 17 O 2.640782 0.000000 18 H 4.173108 3.055059 0.000000 19 H 4.173111 3.055064 2.097110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017265 0.6127044 0.6119723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8551568243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112297208177E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056904 0.000007290 0.000117766 2 6 0.000127176 -0.000009939 -0.000136151 3 6 0.000274596 0.000005167 -0.000375447 4 6 0.000274577 -0.000005166 -0.000375414 5 6 0.000127166 0.000009941 -0.000136129 6 6 -0.000056892 -0.000007292 0.000117744 7 1 0.000035240 -0.000001322 -0.000053527 8 1 -0.000020399 -0.000001579 0.000023997 9 1 0.000012075 -0.000001131 -0.000014507 10 6 0.000408419 -0.000012468 -0.000578558 11 6 0.000408425 0.000012470 -0.000578570 12 1 0.000012074 0.000001131 -0.000014504 13 1 -0.000020395 0.000001579 0.000023989 14 1 0.000035229 0.000001323 -0.000053513 15 16 -0.000673927 0.000000012 0.001193498 16 8 -0.000893086 -0.000000018 0.000733409 17 8 -0.000076507 -0.000000002 0.000221784 18 1 0.000041573 0.000002222 -0.000057944 19 1 0.000041560 -0.000002220 -0.000057925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193498 RMS 0.000291105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542261 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81676 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875303 0.729125 0.506107 2 6 0 1.900690 1.416562 -0.119361 3 6 0 0.804127 0.744226 -0.837299 4 6 0 0.804125 -0.744221 -0.837302 5 6 0 1.900686 -1.416563 -0.119367 6 6 0 2.875301 -0.729132 0.506104 7 1 0 -0.154842 2.552206 -1.452656 8 1 0 3.687318 1.229117 1.032571 9 1 0 1.885435 2.506733 -0.123185 10 6 0 -0.144520 1.471789 -1.451400 11 6 0 -0.144524 -1.471777 -1.451408 12 1 0 1.885427 -2.506734 -0.123196 13 1 0 3.687314 -1.229128 1.032566 14 1 0 -0.154848 -2.552194 -1.452669 15 16 0 -1.985168 0.000001 0.652843 16 8 0 -1.596456 -0.000009 2.002064 17 8 0 -3.152666 -0.000001 -0.130741 18 1 0 -0.964018 -1.047819 -2.015332 19 1 0 -0.964016 1.047836 -2.015325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.468752 1.473065 0.000000 4 C 2.874939 2.527227 1.488447 0.000000 5 C 2.438252 2.833125 2.527227 1.473065 0.000000 6 C 1.458258 2.438252 2.874939 2.468752 1.346718 7 H 4.042543 2.700477 2.137072 3.487794 4.664116 8 H 1.089277 2.134039 3.470492 3.962737 3.393911 9 H 2.129727 1.090285 2.187605 3.499699 3.923328 10 C 3.674604 2.441365 1.344024 2.487517 3.781501 11 C 4.218435 3.781501 2.487517 1.344024 2.441365 12 H 3.441898 3.923328 3.499700 2.187605 1.090285 13 H 2.184326 3.393911 3.962737 3.470492 2.134039 14 H 4.877057 4.664116 3.487794 2.137072 2.700477 15 S 4.917046 4.207474 3.248779 3.248778 4.207472 16 O 4.771389 4.328642 3.791921 3.791918 4.328636 17 O 6.105212 5.248160 4.087702 4.087700 5.248156 18 H 4.924995 4.227817 2.779483 2.146219 3.455023 19 H 4.604299 3.455023 2.146219 2.779483 4.227817 6 7 8 9 10 6 C 0.000000 7 H 4.877057 0.000000 8 H 2.184326 4.763308 0.000000 9 H 3.441898 2.435629 2.492962 0.000000 10 C 4.218435 1.080467 4.572962 2.637420 0.000000 11 C 3.674604 4.023996 5.305468 4.659770 2.943566 12 H 2.129727 5.614538 4.305716 5.013468 4.659770 13 H 1.089277 5.936074 2.458245 4.305716 5.305468 14 H 4.042543 5.104400 5.936074 5.614538 4.023996 15 S 4.917045 3.781134 5.816530 4.676270 3.159428 16 O 4.771386 4.530689 5.510801 4.787902 4.025012 17 O 6.105210 4.153092 7.046233 5.627276 3.599896 18 H 4.604299 3.732499 6.009083 4.932996 2.708878 19 H 4.924995 1.798469 5.563941 3.718595 1.081352 11 12 13 14 15 11 C 0.000000 12 H 2.637420 0.000000 13 H 4.572962 2.492962 0.000000 14 H 1.080467 2.435629 4.763308 0.000000 15 S 3.159427 4.676266 5.816528 3.781131 0.000000 16 O 4.025007 4.787892 5.510797 4.530680 1.404100 17 O 3.599890 5.627268 7.046230 4.153083 1.406077 18 H 1.081352 3.718595 5.563941 1.798469 3.042997 19 H 2.708878 4.932996 6.009083 3.732499 3.042997 16 17 18 19 16 O 0.000000 17 O 2.640198 0.000000 18 H 4.199685 3.072423 0.000000 19 H 4.199687 3.072427 2.095655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916660 0.6111968 0.6089792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5574895637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113593130081E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050326 0.000006805 0.000104786 2 6 0.000121046 -0.000009569 -0.000129139 3 6 0.000261683 0.000005191 -0.000355356 4 6 0.000261702 -0.000005187 -0.000355392 5 6 0.000121053 0.000009568 -0.000129163 6 6 -0.000050339 -0.000006803 0.000104811 7 1 0.000033690 -0.000001145 -0.000050332 8 1 -0.000018906 -0.000001497 0.000021795 9 1 0.000011347 -0.000001067 -0.000013496 10 6 0.000391272 -0.000011293 -0.000547933 11 6 0.000391257 0.000011298 -0.000547908 12 1 0.000011348 0.000001067 -0.000013499 13 1 -0.000018910 0.000001497 0.000021803 14 1 0.000033702 0.000001144 -0.000050345 15 16 -0.000651452 0.000000009 0.001146212 16 8 -0.000864769 -0.000000008 0.000700344 17 8 -0.000063976 -0.000000010 0.000203445 18 1 0.000040282 0.000001815 -0.000055306 19 1 0.000040296 -0.000001818 -0.000055328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146212 RMS 0.000278701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590067 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06106 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.874480 0.729130 0.508331 2 6 0 1.903075 1.416561 -0.122106 3 6 0 0.809537 0.744220 -0.844660 4 6 0 0.809535 -0.744214 -0.844664 5 6 0 1.903071 -1.416561 -0.122112 6 6 0 2.874478 -0.729137 0.508327 7 1 0 -0.146585 2.552042 -1.465048 8 1 0 3.683977 1.229107 1.038661 9 1 0 1.888165 2.506731 -0.126517 10 6 0 -0.136465 1.471665 -1.462880 11 6 0 -0.136469 -1.471654 -1.462887 12 1 0 1.888158 -2.506732 -0.126529 13 1 0 3.683973 -1.229119 1.038656 14 1 0 -0.146592 -2.552031 -1.465061 15 16 0 -1.990252 0.000001 0.661696 16 8 0 -1.609908 -0.000009 2.013329 17 8 0 -3.153767 -0.000001 -0.127767 18 1 0 -0.954448 -1.047166 -2.028579 19 1 0 -0.954444 1.047182 -2.028574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346714 0.000000 3 C 2.468765 1.473076 0.000000 4 C 2.874950 2.527226 1.488435 0.000000 5 C 2.438255 2.833122 2.527226 1.473076 0.000000 6 C 1.458267 2.438255 2.874950 2.468765 1.346714 7 H 4.042779 2.700726 2.137117 3.487743 4.664159 8 H 1.089271 2.134040 3.470507 3.962742 3.393904 9 H 2.129721 1.090281 2.187605 3.499689 3.923323 10 C 3.674618 2.441400 1.343983 2.487414 3.781430 11 C 4.218407 3.781430 2.487414 1.343983 2.441400 12 H 3.441900 3.923323 3.499689 2.187605 1.090281 13 H 2.184322 3.393904 3.962742 3.470507 2.134040 14 H 4.877209 4.664159 3.487743 2.137117 2.700726 15 S 4.921460 4.216513 3.265240 3.265239 4.216512 16 O 4.786063 4.348310 3.817812 3.817809 4.348305 17 O 6.105408 5.251507 4.095800 4.095797 5.251503 18 H 4.924614 4.227295 2.778915 2.145942 3.454921 19 H 4.604096 3.454921 2.145942 2.778915 4.227295 6 7 8 9 10 6 C 0.000000 7 H 4.877209 0.000000 8 H 2.184322 4.763603 0.000000 9 H 3.441900 2.435966 2.492970 0.000000 10 C 4.218407 1.080427 4.572998 2.637491 0.000000 11 C 3.674618 4.023709 5.305436 4.659675 2.943319 12 H 2.129721 5.614536 4.305708 5.013463 4.659675 13 H 1.089271 5.936235 2.458226 4.305708 5.305436 14 H 4.042779 5.104073 5.936235 5.614536 4.023709 15 S 4.921459 3.799350 5.818048 4.684773 3.180589 16 O 4.786060 4.555588 5.521406 4.806163 4.052269 17 O 6.105406 4.164659 7.044572 5.630701 3.612816 18 H 4.604097 3.731556 6.008690 4.932390 2.708066 19 H 4.924614 1.798556 5.563810 3.718674 1.081336 11 12 13 14 15 11 C 0.000000 12 H 2.637490 0.000000 13 H 4.572998 2.492970 0.000000 14 H 1.080427 2.435966 4.763603 0.000000 15 S 3.180587 4.684771 5.818046 3.799348 0.000000 16 O 4.052263 4.806154 5.521401 4.555579 1.404127 17 O 3.612810 5.630693 7.044569 4.164650 1.406065 18 H 1.081336 3.718674 5.563810 1.798556 3.067088 19 H 2.708066 4.932390 6.008690 3.731556 3.067090 16 17 18 19 16 O 0.000000 17 O 2.639657 0.000000 18 H 4.226486 3.089765 0.000000 19 H 4.226491 3.089770 2.094348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817890 0.6096577 0.6059876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2613192798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.114832584383E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-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 -0.000044636 0.000006363 0.000093610 2 6 0.000115720 -0.000009214 -0.000123161 3 6 0.000250272 0.000005189 -0.000337599 4 6 0.000250251 -0.000005187 -0.000337563 5 6 0.000115713 0.000009217 -0.000123136 6 6 -0.000044623 -0.000006365 0.000093583 7 1 0.000032309 -0.000001000 -0.000047519 8 1 -0.000017605 -0.000001420 0.000019900 9 1 0.000010724 -0.000001013 -0.000012643 10 6 0.000375706 -0.000010369 -0.000520409 11 6 0.000375711 0.000010369 -0.000520421 12 1 0.000010723 0.000001013 -0.000012640 13 1 -0.000017602 0.000001420 0.000019893 14 1 0.000032296 0.000001001 -0.000047504 15 16 -0.000630753 0.000000011 0.001103154 16 8 -0.000839409 -0.000000020 0.000670213 17 8 -0.000053015 0.000000001 0.000187985 18 1 0.000039116 0.000001488 -0.000052884 19 1 0.000039103 -0.000001485 -0.000052862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103154 RMS 0.000267551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653628 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30536 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873728 0.729134 0.510412 2 6 0 1.905465 1.416557 -0.124838 3 6 0 0.814945 0.744213 -0.851960 4 6 0 0.814943 -0.744207 -0.851963 5 6 0 1.905460 -1.416558 -0.124844 6 6 0 2.873726 -0.729141 0.510409 7 1 0 -0.138327 2.551896 -1.477263 8 1 0 3.680747 1.229098 1.044507 9 1 0 1.890872 2.506726 -0.129780 10 6 0 -0.128398 1.471557 -1.474266 11 6 0 -0.128402 -1.471545 -1.474273 12 1 0 1.890864 -2.506727 -0.129791 13 1 0 3.680743 -1.229110 1.044502 14 1 0 -0.138334 -2.551885 -1.477275 15 16 0 -1.995381 0.000001 0.670586 16 8 0 -1.623531 -0.000010 2.024608 17 8 0 -3.154760 -0.000001 -0.124916 18 1 0 -0.944796 -1.046576 -2.041861 19 1 0 -0.944795 1.046593 -2.041854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.468780 1.473087 0.000000 4 C 2.874961 2.527222 1.488420 0.000000 5 C 2.438255 2.833115 2.527222 1.473087 0.000000 6 C 1.458275 2.438255 2.874961 2.468780 1.346710 7 H 4.042993 2.700950 2.137159 3.487696 4.664197 8 H 1.089266 2.134042 3.470522 3.962747 3.393895 9 H 2.129715 1.090278 2.187605 3.499677 3.923314 10 C 3.674629 2.441430 1.343946 2.487321 3.781366 11 C 4.218383 3.781366 2.487320 1.343946 2.441430 12 H 3.441901 3.923314 3.499677 2.187605 1.090278 13 H 2.184318 3.393895 3.962747 3.470522 2.134042 14 H 4.877347 4.664197 3.487696 2.137160 2.700951 15 S 4.926004 4.225628 3.281757 3.281756 4.225626 16 O 4.801018 4.368134 3.843784 3.843780 4.368127 17 O 6.105567 5.254761 4.103779 4.103776 5.254756 18 H 4.924264 4.226818 2.778395 2.145685 3.454823 19 H 4.603907 3.454823 2.145685 2.778395 4.226818 6 7 8 9 10 6 C 0.000000 7 H 4.877346 0.000000 8 H 2.184318 4.763869 0.000000 9 H 3.441901 2.436267 2.492977 0.000000 10 C 4.218383 1.080389 4.573028 2.637550 0.000000 11 C 3.674629 4.023455 5.305407 4.659589 2.943102 12 H 2.129715 5.614532 4.305699 5.013453 4.659589 13 H 1.089266 5.936380 2.458208 4.305699 5.305407 14 H 4.042993 5.103781 5.936380 5.614532 4.023455 15 S 4.926003 3.817601 5.819702 4.693317 3.201795 16 O 4.801015 4.580519 5.532329 4.824535 4.079589 17 O 6.105565 4.176109 7.042896 5.634013 3.625616 18 H 4.603907 3.730706 6.008328 4.931838 2.707335 19 H 4.924264 1.798636 5.563683 3.718739 1.081320 11 12 13 14 15 11 C 0.000000 12 H 2.637550 0.000000 13 H 4.573028 2.492977 0.000000 14 H 1.080389 2.436268 4.763869 0.000000 15 S 3.201794 4.693313 5.819701 3.817598 0.000000 16 O 4.079583 4.824524 5.532325 4.580509 1.404154 17 O 3.625610 5.634005 7.042893 4.176099 1.406052 18 H 1.081320 3.718739 5.563683 1.798636 3.091346 19 H 2.707335 4.931838 6.008328 3.730706 3.091346 16 17 18 19 16 O 0.000000 17 O 2.639151 0.000000 18 H 4.253487 3.107078 0.000000 19 H 4.253489 3.107081 2.093169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720974 0.6080879 0.6029987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9667473773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.116021269443E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039705 0.000006006 0.000083855 2 6 0.000111053 -0.000008891 -0.000117922 3 6 0.000240018 0.000005181 -0.000321681 4 6 0.000240037 -0.000005178 -0.000321714 5 6 0.000111054 0.000008891 -0.000117942 6 6 -0.000039716 -0.000006004 0.000083878 7 1 0.000031018 -0.000000885 -0.000044976 8 1 -0.000016460 -0.000001356 0.000018236 9 1 0.000010186 -0.000000965 -0.000011916 10 6 0.000361503 -0.000009630 -0.000495558 11 6 0.000361489 0.000009636 -0.000495534 12 1 0.000010187 0.000000965 -0.000011919 13 1 -0.000016463 0.000001356 0.000018241 14 1 0.000031029 0.000000885 -0.000044988 15 16 -0.000611448 0.000000012 0.001063685 16 8 -0.000816452 -0.000000006 0.000642522 17 8 -0.000043337 -0.000000014 0.000174899 18 1 0.000037997 0.000001221 -0.000050573 19 1 0.000038011 -0.000001224 -0.000050595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063685 RMS 0.000257442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738498 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54967 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873042 0.729138 0.512364 2 6 0 1.907861 1.416552 -0.127563 3 6 0 0.820354 0.744205 -0.859202 4 6 0 0.820352 -0.744199 -0.859205 5 6 0 1.907857 -1.416553 -0.127569 6 6 0 2.873040 -0.729144 0.512361 7 1 0 -0.130073 2.551764 -1.489310 8 1 0 3.677619 1.229090 1.050130 9 1 0 1.893559 2.506719 -0.132986 10 6 0 -0.120322 1.471461 -1.485561 11 6 0 -0.120326 -1.471449 -1.485568 12 1 0 1.893552 -2.506720 -0.132998 13 1 0 3.677615 -1.229101 1.050125 14 1 0 -0.130079 -2.551753 -1.489322 15 16 0 -2.000549 0.000001 0.679508 16 8 0 -1.637320 -0.000010 2.035896 17 8 0 -3.155650 -0.000001 -0.122174 18 1 0 -0.935079 -1.046041 -2.055155 19 1 0 -0.935075 1.046058 -2.055150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.468794 1.473098 0.000000 4 C 2.874971 2.527216 1.488404 0.000000 5 C 2.438255 2.833105 2.527216 1.473098 0.000000 6 C 1.458282 2.438255 2.874971 2.468794 1.346707 7 H 4.043187 2.701154 2.137199 3.487652 4.664229 8 H 1.089261 2.134044 3.470536 3.962752 3.393886 9 H 2.129709 1.090275 2.187605 3.499663 3.923302 10 C 3.674639 2.441454 1.343912 2.487235 3.781306 11 C 4.218361 3.781306 2.487235 1.343912 2.441454 12 H 3.441899 3.923302 3.499663 2.187605 1.090275 13 H 2.184314 3.393886 3.962752 3.470536 2.134044 14 H 4.877472 4.664229 3.487652 2.137199 2.701154 15 S 4.930666 4.234814 3.298327 3.298327 4.234813 16 O 4.816240 4.388110 3.869833 3.869830 4.388104 17 O 6.105686 5.257927 4.111649 4.111646 5.257922 18 H 4.923941 4.226379 2.777918 2.145447 3.454728 19 H 4.603729 3.454728 2.145447 2.777918 4.226379 6 7 8 9 10 6 C 0.000000 7 H 4.877472 0.000000 8 H 2.184314 4.764109 0.000000 9 H 3.441899 2.436540 2.492984 0.000000 10 C 4.218361 1.080354 4.573054 2.637600 0.000000 11 C 3.674639 4.023227 5.305381 4.659510 2.942910 12 H 2.129709 5.614526 4.305690 5.013439 4.659510 13 H 1.089261 5.936511 2.458191 4.305690 5.305381 14 H 4.043187 5.103518 5.936511 5.614526 4.023227 15 S 4.930665 3.835877 5.821478 4.701900 3.223037 16 O 4.816238 4.605477 5.543554 4.843020 4.106965 17 O 6.105684 4.187444 7.041201 5.637222 3.638302 18 H 4.603729 3.729936 6.007994 4.931332 2.706674 19 H 4.923941 1.798710 5.563561 3.718793 1.081306 11 12 13 14 15 11 C 0.000000 12 H 2.637600 0.000000 13 H 4.573054 2.492984 0.000000 14 H 1.080354 2.436540 4.764109 0.000000 15 S 3.223036 4.701898 5.821477 3.835874 0.000000 16 O 4.106959 4.843011 5.543550 4.605467 1.404180 17 O 3.638295 5.637215 7.041198 4.187434 1.406041 18 H 1.081306 3.718793 5.563561 1.798710 3.115737 19 H 2.706674 4.931332 6.007994 3.729936 3.115738 16 17 18 19 16 O 0.000000 17 O 2.638671 0.000000 18 H 4.280656 3.124348 0.000000 19 H 4.280661 3.124354 2.092099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625922 0.6064882 0.6000136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6738721303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.117163861310E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035472 0.000005679 0.000075392 2 6 0.000106919 -0.000008596 -0.000113387 3 6 0.000230806 0.000005151 -0.000307402 4 6 0.000230784 -0.000005149 -0.000307365 5 6 0.000106914 0.000008598 -0.000113365 6 6 -0.000035461 -0.000005680 0.000075369 7 1 0.000029844 -0.000000792 -0.000042700 8 1 -0.000015465 -0.000001296 0.000016787 9 1 0.000009719 -0.000000924 -0.000011302 10 6 0.000348349 -0.000009049 -0.000472850 11 6 0.000348356 0.000009048 -0.000472864 12 1 0.000009718 0.000000925 -0.000011298 13 1 -0.000015462 0.000001297 0.000016781 14 1 0.000029832 0.000000792 -0.000042687 15 16 -0.000593200 0.000000012 0.001027184 16 8 -0.000795397 -0.000000017 0.000616832 17 8 -0.000034692 -0.000000001 0.000163736 18 1 0.000036961 0.000001009 -0.000048441 19 1 0.000036949 -0.000001006 -0.000048421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027184 RMS 0.000248178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843384 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79397 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872415 0.729141 0.514195 2 6 0 1.910266 1.416546 -0.130285 3 6 0 0.825766 0.744196 -0.866392 4 6 0 0.825764 -0.744190 -0.866395 5 6 0 1.910261 -1.416547 -0.130291 6 6 0 2.872413 -0.729147 0.514192 7 1 0 -0.121824 2.551644 -1.501198 8 1 0 3.674581 1.229082 1.055551 9 1 0 1.896235 2.506711 -0.136150 10 6 0 -0.112241 1.471375 -1.496764 11 6 0 -0.112245 -1.471363 -1.496771 12 1 0 1.896227 -2.506712 -0.136161 13 1 0 3.674577 -1.229094 1.055546 14 1 0 -0.121831 -2.551633 -1.501210 15 16 0 -2.005750 0.000001 0.688457 16 8 0 -1.651273 -0.000010 2.047186 17 8 0 -3.156440 -0.000001 -0.119526 18 1 0 -0.925303 -1.045553 -2.068450 19 1 0 -0.925301 1.045570 -2.068444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.468809 1.473108 0.000000 4 C 2.874981 2.527209 1.488387 0.000000 5 C 2.438253 2.833092 2.527209 1.473108 0.000000 6 C 1.458288 2.438253 2.874981 2.468809 1.346704 7 H 4.043364 2.701340 2.137235 3.487610 4.664257 8 H 1.089256 2.134047 3.470551 3.962757 3.393876 9 H 2.129703 1.090271 2.187605 3.499647 3.923287 10 C 3.674648 2.441476 1.343880 2.487156 3.781250 11 C 4.218340 3.781250 2.487156 1.343880 2.441476 12 H 3.441896 3.923287 3.499647 2.187605 1.090271 13 H 2.184309 3.393876 3.962757 3.470551 2.134047 14 H 4.877586 4.664257 3.487610 2.137235 2.701340 15 S 4.935434 4.244069 3.314946 3.314945 4.244067 16 O 4.831715 4.408239 3.895959 3.895955 4.408232 17 O 6.105764 5.261011 4.119418 4.119415 5.261006 18 H 4.923642 4.225975 2.777479 2.145224 3.454637 19 H 4.603563 3.454637 2.145224 2.777479 4.225975 6 7 8 9 10 6 C 0.000000 7 H 4.877586 0.000000 8 H 2.184309 4.764328 0.000000 9 H 3.441896 2.436788 2.492991 0.000000 10 C 4.218340 1.080321 4.573077 2.637644 0.000000 11 C 3.674648 4.023022 5.305356 4.659437 2.942738 12 H 2.129703 5.614519 4.305680 5.013423 4.659437 13 H 1.089256 5.936630 2.458176 4.305680 5.305356 14 H 4.043364 5.103277 5.936630 5.614519 4.023022 15 S 4.935433 3.854172 5.823363 4.710526 3.244304 16 O 4.831712 4.630462 5.555063 4.861627 4.134389 17 O 6.105761 4.198668 7.039482 5.640338 3.650874 18 H 4.603563 3.729234 6.007685 4.930866 2.706071 19 H 4.923642 1.798778 5.563446 3.718838 1.081293 11 12 13 14 15 11 C 0.000000 12 H 2.637644 0.000000 13 H 4.573077 2.492991 0.000000 14 H 1.080321 2.436788 4.764328 0.000000 15 S 3.244302 4.710523 5.823362 3.854170 0.000000 16 O 4.134382 4.861616 5.555058 4.630451 1.404208 17 O 3.650868 5.640329 7.039478 4.198657 1.406031 18 H 1.081293 3.718838 5.563446 1.798778 3.140236 19 H 2.706071 4.930866 6.007685 3.729234 3.140236 16 17 18 19 16 O 0.000000 17 O 2.638213 0.000000 18 H 4.307975 3.141570 0.000000 19 H 4.307978 3.141574 2.091123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532734 0.6048597 0.5970336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3827847013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.118264131801E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031819 0.000005421 0.000067897 2 6 0.000103217 -0.000008327 -0.000109319 3 6 0.000222312 0.000005126 -0.000294313 4 6 0.000222331 -0.000005123 -0.000294344 5 6 0.000103219 0.000008328 -0.000109338 6 6 -0.000031830 -0.000005419 0.000067920 7 1 0.000028726 -0.000000718 -0.000040608 8 1 -0.000014583 -0.000001246 0.000015491 9 1 0.000009312 -0.000000889 -0.000010767 10 6 0.000336078 -0.000008580 -0.000451957 11 6 0.000336065 0.000008585 -0.000451933 12 1 0.000009314 0.000000889 -0.000010772 13 1 -0.000014586 0.000001246 0.000015497 14 1 0.000028737 0.000000718 -0.000040619 15 16 -0.000575716 0.000000013 0.000993095 16 8 -0.000775808 -0.000000006 0.000592730 17 8 -0.000026849 -0.000000014 0.000154104 18 1 0.000035932 0.000000830 -0.000046373 19 1 0.000035944 -0.000000833 -0.000046393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993095 RMS 0.000239586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971812 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03828 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871842 0.729143 0.515916 2 6 0 1.912681 1.416539 -0.133009 3 6 0 0.831181 0.744187 -0.873535 4 6 0 0.831179 -0.744181 -0.873538 5 6 0 1.912677 -1.416539 -0.133016 6 6 0 2.871840 -0.729150 0.515912 7 1 0 -0.113586 2.551534 -1.512934 8 1 0 3.671623 1.229075 1.060786 9 1 0 1.898902 2.506702 -0.139281 10 6 0 -0.104157 1.471297 -1.507877 11 6 0 -0.104161 -1.471285 -1.507884 12 1 0 1.898895 -2.506702 -0.139293 13 1 0 3.671620 -1.229086 1.060781 14 1 0 -0.113593 -2.551522 -1.512946 15 16 0 -2.010979 0.000002 0.697428 16 8 0 -1.665385 -0.000010 2.058474 17 8 0 -3.157134 -0.000002 -0.116962 18 1 0 -0.915482 -1.045105 -2.081728 19 1 0 -0.915478 1.045121 -2.081724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468825 1.473118 0.000000 4 C 2.874991 2.527200 1.488368 0.000000 5 C 2.438250 2.833078 2.527200 1.473118 0.000000 6 C 1.458293 2.438250 2.874991 2.468825 1.346702 7 H 4.043528 2.701511 2.137269 3.487570 4.664281 8 H 1.089250 2.134050 3.470566 3.962761 3.393867 9 H 2.129697 1.090268 2.187605 3.499629 3.923270 10 C 3.674656 2.441494 1.343851 2.487082 3.781198 11 C 4.218322 3.781198 2.487082 1.343851 2.441494 12 H 3.441892 3.923270 3.499629 2.187605 1.090268 13 H 2.184304 3.393867 3.962761 3.470566 2.134050 14 H 4.877691 4.664281 3.487570 2.137269 2.701511 15 S 4.940297 4.253388 3.331608 3.331607 4.253387 16 O 4.847430 4.428517 3.922161 3.922158 4.428511 17 O 6.105795 5.264016 4.127091 4.127087 5.264011 18 H 4.923365 4.225600 2.777071 2.145018 3.454551 19 H 4.603408 3.454551 2.145017 2.777071 4.225600 6 7 8 9 10 6 C 0.000000 7 H 4.877691 0.000000 8 H 2.184304 4.764530 0.000000 9 H 3.441892 2.437015 2.492997 0.000000 10 C 4.218322 1.080290 4.573097 2.637682 0.000000 11 C 3.674656 4.022833 5.305333 4.659369 2.942582 12 H 2.129697 5.614510 4.305669 5.013404 4.659369 13 H 1.089250 5.936740 2.458161 4.305669 5.305333 14 H 4.043528 5.103056 5.936739 5.614510 4.022833 15 S 4.940296 3.872482 5.825343 4.719195 3.265586 16 O 4.847427 4.655471 5.566839 4.880356 4.161855 17 O 6.105793 4.209781 7.037730 5.643365 3.663336 18 H 4.603408 3.728588 6.007397 4.930434 2.705518 19 H 4.923365 1.798842 5.563336 3.718876 1.081281 11 12 13 14 15 11 C 0.000000 12 H 2.637682 0.000000 13 H 4.573097 2.492997 0.000000 14 H 1.080290 2.437015 4.764530 0.000000 15 S 3.265584 4.719193 5.825342 3.872480 0.000000 16 O 4.161848 4.880346 5.566834 4.655461 1.404237 17 O 3.663329 5.643357 7.037727 4.209771 1.406024 18 H 1.081281 3.718876 5.563336 1.798842 3.164817 19 H 2.705518 4.930434 6.007397 3.728588 3.164819 16 17 18 19 16 O 0.000000 17 O 2.637771 0.000000 18 H 4.335418 3.158726 0.000000 19 H 4.335423 3.158733 2.090226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441405 0.6032035 0.5940598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0935716691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.119325050006E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028667 0.000005179 0.000061285 2 6 0.000099841 -0.000008081 -0.000105702 3 6 0.000214472 0.000005071 -0.000282294 4 6 0.000214452 -0.000005070 -0.000282259 5 6 0.000099837 0.000008083 -0.000105681 6 6 -0.000028658 -0.000005180 0.000061265 7 1 0.000027692 -0.000000659 -0.000038702 8 1 -0.000013807 -0.000001202 0.000014343 9 1 0.000008949 -0.000000859 -0.000010306 10 6 0.000324413 -0.000008195 -0.000432429 11 6 0.000324419 0.000008194 -0.000432443 12 1 0.000008948 0.000000859 -0.000010302 13 1 -0.000013805 0.000001203 0.000014339 14 1 0.000027680 0.000000659 -0.000038689 15 16 -0.000558772 0.000000017 0.000960924 16 8 -0.000757284 -0.000000018 0.000569859 17 8 -0.000019600 -0.000000004 0.000145653 18 1 0.000034950 0.000000692 -0.000044441 19 1 0.000034939 -0.000000688 -0.000044422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960924 RMS 0.000231515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120625 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.28258 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871317 0.729145 0.517533 2 6 0 1.915107 1.416530 -0.135739 3 6 0 0.836601 0.744177 -0.880634 4 6 0 0.836598 -0.744171 -0.880638 5 6 0 1.915103 -1.416531 -0.135745 6 6 0 2.871315 -0.729152 0.517530 7 1 0 -0.105360 2.551431 -1.524528 8 1 0 3.668738 1.229068 1.065851 9 1 0 1.901568 2.506692 -0.142392 10 6 0 -0.096074 1.471224 -1.518900 11 6 0 -0.096078 -1.471213 -1.518908 12 1 0 1.901560 -2.506692 -0.142402 13 1 0 3.668734 -1.229079 1.065845 14 1 0 -0.105367 -2.551419 -1.524539 15 16 0 -2.016230 0.000002 0.706420 16 8 0 -1.679657 -0.000010 2.069756 17 8 0 -3.157730 -0.000002 -0.114473 18 1 0 -0.905623 -1.044689 -2.094979 19 1 0 -0.905621 1.044706 -2.094973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468840 1.473128 0.000000 4 C 2.875000 2.527189 1.488347 0.000000 5 C 2.438247 2.833062 2.527189 1.473128 0.000000 6 C 1.458297 2.438247 2.875000 2.468840 1.346700 7 H 4.043679 2.701670 2.137301 3.487530 4.664301 8 H 1.089245 2.134053 3.470580 3.962765 3.393857 9 H 2.129691 1.090265 2.187605 3.499610 3.923252 10 C 3.674664 2.441511 1.343824 2.487013 3.781148 11 C 4.218305 3.781148 2.487013 1.343824 2.441511 12 H 3.441887 3.923252 3.499610 2.187605 1.090265 13 H 2.184299 3.393857 3.962765 3.470580 2.134053 14 H 4.877788 4.664301 3.487530 2.137301 2.701670 15 S 4.945245 4.262769 3.348310 3.348309 4.262767 16 O 4.863376 4.448947 3.948439 3.948435 4.448939 17 O 6.105776 5.266944 4.134669 4.134665 5.266938 18 H 4.923107 4.225250 2.776692 2.144824 3.454469 19 H 4.603262 3.454469 2.144824 2.776692 4.225250 6 7 8 9 10 6 C 0.000000 7 H 4.877788 0.000000 8 H 2.184299 4.764716 0.000000 9 H 3.441887 2.437224 2.493003 0.000000 10 C 4.218305 1.080261 4.573116 2.637716 0.000000 11 C 3.674664 4.022658 5.305312 4.659304 2.942437 12 H 2.129691 5.614500 4.305658 5.013384 4.659304 13 H 1.089245 5.936840 2.458146 4.305658 5.305312 14 H 4.043679 5.102850 5.936840 5.614500 4.022658 15 S 4.945244 3.890803 5.827406 4.727908 3.286875 16 O 4.863373 4.680507 5.578870 4.899217 4.189358 17 O 6.105774 4.220786 7.035940 5.646308 3.675685 18 H 4.603262 3.727991 6.007129 4.930033 2.705006 19 H 4.923107 1.798901 5.563232 3.718909 1.081269 11 12 13 14 15 11 C 0.000000 12 H 2.637716 0.000000 13 H 4.573116 2.493003 0.000000 14 H 1.080261 2.437224 4.764716 0.000000 15 S 3.286874 4.727906 5.827405 3.890800 0.000000 16 O 4.189352 4.899205 5.578865 4.680495 1.404267 17 O 3.675679 5.646299 7.035937 4.220775 1.406019 18 H 1.081269 3.718909 5.563232 1.798901 3.189462 19 H 2.705006 4.930033 6.007129 3.727991 3.189461 16 17 18 19 16 O 0.000000 17 O 2.637339 0.000000 18 H 4.362969 3.175809 0.000000 19 H 4.362973 3.175814 2.089395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351927 0.6015207 0.5910935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8063144160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.120348889441E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025905 0.000004991 0.000055306 2 6 0.000096711 -0.000007859 -0.000102346 3 6 0.000207027 0.000005020 -0.000270969 4 6 0.000207046 -0.000005017 -0.000271001 5 6 0.000096712 0.000007860 -0.000102364 6 6 -0.000025915 -0.000004989 0.000055326 7 1 0.000026678 -0.000000611 -0.000036903 8 1 -0.000013106 -0.000001163 0.000013291 9 1 0.000008619 -0.000000833 -0.000009892 10 6 0.000313235 -0.000007876 -0.000414040 11 6 0.000313220 0.000007881 -0.000414016 12 1 0.000008621 0.000000832 -0.000009897 13 1 -0.000013108 0.000001162 0.000013294 14 1 0.000026689 0.000000611 -0.000036913 15 16 -0.000542151 0.000000014 0.000930214 16 8 -0.000739501 -0.000000007 0.000547920 17 8 -0.000012783 -0.000000013 0.000138092 18 1 0.000033950 0.000000569 -0.000042541 19 1 0.000033962 -0.000000573 -0.000042561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930214 RMS 0.000223834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292862 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52689 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870836 0.729147 0.519055 2 6 0 1.917545 1.416522 -0.138478 3 6 0 0.842024 0.744166 -0.887693 4 6 0 0.842022 -0.744160 -0.887696 5 6 0 1.917541 -1.416522 -0.138485 6 6 0 2.870834 -0.729154 0.519052 7 1 0 -0.097149 2.551334 -1.535984 8 1 0 3.665918 1.229061 1.070756 9 1 0 1.904234 2.506681 -0.145487 10 6 0 -0.087995 1.471156 -1.529835 11 6 0 -0.088000 -1.471145 -1.529842 12 1 0 1.904227 -2.506681 -0.145499 13 1 0 3.665915 -1.229072 1.070751 14 1 0 -0.097157 -2.551322 -1.535995 15 16 0 -2.021499 0.000002 0.715431 16 8 0 -1.694086 -0.000010 2.081030 17 8 0 -3.158228 -0.000002 -0.112053 18 1 0 -0.895739 -1.044302 -2.108187 19 1 0 -0.895735 1.044319 -2.108183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468855 1.473137 0.000000 4 C 2.875008 2.527177 1.488326 0.000000 5 C 2.438243 2.833044 2.527177 1.473137 0.000000 6 C 1.458301 2.438243 2.875008 2.468855 1.346698 7 H 4.043821 2.701817 2.137331 3.487492 4.664318 8 H 1.089240 2.134057 3.470594 3.962768 3.393847 9 H 2.129686 1.090263 2.187606 3.499590 3.923232 10 C 3.674672 2.441527 1.343800 2.486946 3.781101 11 C 4.218290 3.781101 2.486946 1.343800 2.441527 12 H 3.441882 3.923232 3.499590 2.187606 1.090263 13 H 2.184294 3.393847 3.962768 3.470594 2.134057 14 H 4.877878 4.664318 3.487492 2.137331 2.701817 15 S 4.950268 4.272208 3.365048 3.365048 4.272207 16 O 4.879544 4.469526 3.974792 3.974788 4.469520 17 O 6.105699 5.269792 4.142151 4.142148 5.269787 18 H 4.922866 4.224923 2.776336 2.144643 3.454391 19 H 4.603126 3.454391 2.144643 2.776336 4.224923 6 7 8 9 10 6 C 0.000000 7 H 4.877878 0.000000 8 H 2.184294 4.764890 0.000000 9 H 3.441882 2.437419 2.493009 0.000000 10 C 4.218290 1.080234 4.573134 2.637747 0.000000 11 C 3.674672 4.022494 5.305292 4.659241 2.942301 12 H 2.129686 5.614488 4.305648 5.013362 4.659241 13 H 1.089240 5.936934 2.458133 4.305647 5.305292 14 H 4.043821 5.102656 5.936934 5.614488 4.022494 15 S 4.950268 3.909129 5.829542 4.736665 3.308165 16 O 4.879541 4.705566 5.591146 4.918210 4.216896 17 O 6.105697 4.231678 7.034103 5.649168 3.687918 18 H 4.603126 3.727433 6.006877 4.929657 2.704528 19 H 4.922866 1.798957 5.563135 3.718939 1.081259 11 12 13 14 15 11 C 0.000000 12 H 2.637747 0.000000 13 H 4.573134 2.493009 0.000000 14 H 1.080234 2.437419 4.764890 0.000000 15 S 3.308163 4.736664 5.829541 3.909126 0.000000 16 O 4.216888 4.918200 5.591142 4.705555 1.404301 17 O 3.687911 5.649160 7.034099 4.231667 1.406016 18 H 1.081259 3.718939 5.563135 1.798957 3.214145 19 H 2.704528 4.929657 6.006877 3.727433 3.214147 16 17 18 19 16 O 0.000000 17 O 2.636916 0.000000 18 H 4.390609 3.192800 0.000000 19 H 4.390614 3.192807 2.088621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264292 0.5998124 0.5881357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5210902628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.121337332026E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-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 -0.000023487 0.000004841 0.000049905 2 6 0.000093757 -0.000007656 -0.000099243 3 6 0.000199932 0.000004962 -0.000260291 4 6 0.000199913 -0.000004962 -0.000260257 5 6 0.000093754 0.000007658 -0.000099223 6 6 -0.000023478 -0.000004842 0.000049887 7 1 0.000025712 -0.000000574 -0.000035222 8 1 -0.000012470 -0.000001127 0.000012328 9 1 0.000008322 -0.000000808 -0.000009530 10 6 0.000302342 -0.000007604 -0.000396437 11 6 0.000302348 0.000007602 -0.000396451 12 1 0.000008319 0.000000809 -0.000009524 13 1 -0.000012468 0.000001127 0.000012324 14 1 0.000025700 0.000000574 -0.000035212 15 16 -0.000525687 0.000000018 0.000900578 16 8 -0.000722188 -0.000000019 0.000526643 17 8 -0.000006253 -0.000000004 0.000131191 18 1 0.000032971 0.000000478 -0.000040742 19 1 0.000032961 -0.000000473 -0.000040724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900578 RMS 0.000216432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492584 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77119 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870396 0.729149 0.520485 2 6 0 1.919997 1.416513 -0.141230 3 6 0 0.847452 0.744154 -0.894714 4 6 0 0.847450 -0.744148 -0.894717 5 6 0 1.919993 -1.416513 -0.141236 6 6 0 2.870394 -0.729155 0.520482 7 1 0 -0.088958 2.551241 -1.547308 8 1 0 3.663159 1.229054 1.075512 9 1 0 1.906906 2.506669 -0.148578 10 6 0 -0.079924 1.471092 -1.540680 11 6 0 -0.079928 -1.471080 -1.540687 12 1 0 1.906898 -2.506670 -0.148588 13 1 0 3.663155 -1.229065 1.075507 14 1 0 -0.088965 -2.551230 -1.547319 15 16 0 -2.026781 0.000002 0.724460 16 8 0 -1.708674 -0.000011 2.092293 17 8 0 -3.158622 -0.000002 -0.109698 18 1 0 -0.885836 -1.043939 -2.121344 19 1 0 -0.885834 1.043955 -2.121338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468869 1.473145 0.000000 4 C 2.875015 2.527164 1.488303 0.000000 5 C 2.438238 2.833026 2.527164 1.473145 0.000000 6 C 1.458304 2.438238 2.875015 2.468869 1.346697 7 H 4.043954 2.701956 2.137359 3.487453 4.664332 8 H 1.089235 2.134060 3.470608 3.962770 3.393837 9 H 2.129680 1.090260 2.187606 3.499569 3.923211 10 C 3.674680 2.441542 1.343777 2.486881 3.781055 11 C 4.218276 3.781055 2.486881 1.343777 2.441542 12 H 3.441876 3.923211 3.499569 2.187606 1.090260 13 H 2.184289 3.393837 3.962770 3.470608 2.134060 14 H 4.877962 4.664332 3.487453 2.137359 2.701956 15 S 4.955362 4.281703 3.381819 3.381818 4.281702 16 O 4.895932 4.490259 4.001222 4.001217 4.490251 17 O 6.105560 5.272560 4.149536 4.149532 5.272554 18 H 4.922639 4.224615 2.776002 2.144473 3.454318 19 H 4.602998 3.454318 2.144473 2.776002 4.224615 6 7 8 9 10 6 C 0.000000 7 H 4.877962 0.000000 8 H 2.184289 4.765054 0.000000 9 H 3.441876 2.437602 2.493014 0.000000 10 C 4.218276 1.080208 4.573151 2.637776 0.000000 11 C 3.674680 4.022337 5.305273 4.659181 2.942172 12 H 2.129680 5.614474 4.305637 5.013339 4.659181 13 H 1.089235 5.937021 2.458119 4.305637 5.305273 14 H 4.043954 5.102471 5.937021 5.614474 4.022337 15 S 4.955361 3.927456 5.831743 4.745469 3.329447 16 O 4.895928 4.730652 5.603663 4.937345 4.244463 17 O 6.105557 4.242453 7.032212 5.651946 3.700028 18 H 4.602998 3.726909 6.006641 4.929303 2.704079 19 H 4.922639 1.799009 5.563042 3.718966 1.081249 11 12 13 14 15 11 C 0.000000 12 H 2.637776 0.000000 13 H 4.573151 2.493014 0.000000 14 H 1.080208 2.437602 4.765054 0.000000 15 S 3.329446 4.745466 5.831742 3.927454 0.000000 16 O 4.244456 4.937332 5.603657 4.730640 1.404336 17 O 3.700021 5.651937 7.032208 4.242441 1.406017 18 H 1.081249 3.718966 5.563042 1.799009 3.238853 19 H 2.704079 4.929303 6.006641 3.726909 3.238852 16 17 18 19 16 O 0.000000 17 O 2.636497 0.000000 18 H 4.418324 3.209685 0.000000 19 H 4.418328 3.209690 2.087894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178492 0.5980794 0.5851875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2379726627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.122291567504E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021295 0.000004678 0.000044896 2 6 0.000090921 -0.000007460 -0.000096271 3 6 0.000192990 0.000004898 -0.000249939 4 6 0.000193008 -0.000004895 -0.000249969 5 6 0.000090922 0.000007460 -0.000096289 6 6 -0.000021304 -0.000004676 0.000044916 7 1 0.000024754 -0.000000541 -0.000033607 8 1 -0.000011879 -0.000001094 0.000011425 9 1 0.000008036 -0.000000788 -0.000009184 10 6 0.000291640 -0.000007367 -0.000379485 11 6 0.000291624 0.000007372 -0.000379459 12 1 0.000008039 0.000000788 -0.000009190 13 1 -0.000011881 0.000001094 0.000011429 14 1 0.000024765 0.000000541 -0.000033617 15 16 -0.000509284 0.000000015 0.000871713 16 8 -0.000705119 -0.000000007 0.000505766 17 8 0.000000137 -0.000000014 0.000124774 18 1 0.000031957 0.000000389 -0.000038946 19 1 0.000031968 -0.000000394 -0.000038965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871713 RMS 0.000209221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718191 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01550 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869995 0.729150 0.521827 2 6 0 1.922463 1.416503 -0.143996 3 6 0 0.852883 0.744143 -0.901697 4 6 0 0.852880 -0.744137 -0.901700 5 6 0 1.922459 -1.416504 -0.144003 6 6 0 2.869993 -0.729156 0.521823 7 1 0 -0.080787 2.551153 -1.558504 8 1 0 3.660455 1.229047 1.080125 9 1 0 1.909584 2.506658 -0.151668 10 6 0 -0.071864 1.471029 -1.551435 11 6 0 -0.071868 -1.471018 -1.551441 12 1 0 1.909576 -2.506658 -0.151679 13 1 0 3.660451 -1.229059 1.080119 14 1 0 -0.080795 -2.551141 -1.558515 15 16 0 -2.032074 0.000002 0.733506 16 8 0 -1.723424 -0.000011 2.103544 17 8 0 -3.158909 -0.000003 -0.107409 18 1 0 -0.875927 -1.043595 -2.134434 19 1 0 -0.875922 1.043612 -2.134430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468884 1.473153 0.000000 4 C 2.875022 2.527150 1.488279 0.000000 5 C 2.438234 2.833007 2.527150 1.473153 0.000000 6 C 1.458306 2.438234 2.875022 2.468884 1.346697 7 H 4.044080 2.702087 2.137386 3.487414 4.664344 8 H 1.089230 2.134064 3.470621 3.962772 3.393827 9 H 2.129676 1.090257 2.187606 3.499548 3.923190 10 C 3.674688 2.441556 1.343756 2.486819 3.781010 11 C 4.218262 3.781010 2.486819 1.343756 2.441556 12 H 3.441870 3.923190 3.499548 2.187606 1.090257 13 H 2.184283 3.393827 3.962772 3.470621 2.134064 14 H 4.878042 4.664344 3.487414 2.137386 2.702087 15 S 4.960519 4.291252 3.398618 3.398618 4.291251 16 O 4.912536 4.511146 4.027728 4.027724 4.511139 17 O 6.105349 5.275241 4.156816 4.156812 5.275236 18 H 4.922426 4.224324 2.775685 2.144314 3.454249 19 H 4.602878 3.454249 2.144314 2.775685 4.224324 6 7 8 9 10 6 C 0.000000 7 H 4.878042 0.000000 8 H 2.184283 4.765209 0.000000 9 H 3.441870 2.437774 2.493020 0.000000 10 C 4.218262 1.080184 4.573168 2.637804 0.000000 11 C 3.674688 4.022187 5.305255 4.659122 2.942047 12 H 2.129676 5.614459 4.305626 5.013316 4.659122 13 H 1.089230 5.937104 2.458106 4.305626 5.305255 14 H 4.044080 5.102294 5.937103 5.614459 4.022187 15 S 4.960518 3.945782 5.834002 4.754316 3.350716 16 O 4.912532 4.755764 5.616416 4.956623 4.272058 17 O 6.105347 4.253105 7.030258 5.654637 3.712007 18 H 4.602878 3.726413 6.006417 4.928968 2.703653 19 H 4.922426 1.799058 5.562955 3.718991 1.081240 11 12 13 14 15 11 C 0.000000 12 H 2.637804 0.000000 13 H 4.573168 2.493020 0.000000 14 H 1.080184 2.437774 4.765209 0.000000 15 S 3.350715 4.754314 5.834001 3.945780 0.000000 16 O 4.272050 4.956612 5.616411 4.755751 1.404375 17 O 3.711999 5.654629 7.030254 4.253094 1.406021 18 H 1.081240 3.718991 5.562955 1.799058 3.263564 19 H 2.703653 4.928968 6.006417 3.726413 3.263566 16 17 18 19 16 O 0.000000 17 O 2.636082 0.000000 18 H 4.446097 3.226442 0.000000 19 H 4.446103 3.226449 2.087207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094521 0.5963228 0.5822498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9570355220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.123212386577E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019310 0.000004536 0.000040268 2 6 0.000088168 -0.000007270 -0.000093432 3 6 0.000186196 0.000004809 -0.000239934 4 6 0.000186178 -0.000004809 -0.000239901 5 6 0.000088164 0.000007271 -0.000093411 6 6 -0.000019301 -0.000004536 0.000040250 7 1 0.000023825 -0.000000515 -0.000032067 8 1 -0.000011325 -0.000001065 0.000010580 9 1 0.000007771 -0.000000767 -0.000008874 10 6 0.000280992 -0.000007146 -0.000362927 11 6 0.000280999 0.000007144 -0.000362943 12 1 0.000007767 0.000000768 -0.000008868 13 1 -0.000011324 0.000001065 0.000010577 14 1 0.000023813 0.000000515 -0.000032058 15 16 -0.000492789 0.000000019 0.000843300 16 8 -0.000688105 -0.000000019 0.000485195 17 8 0.000006410 -0.000000005 0.000118660 18 1 0.000030940 0.000000325 -0.000037217 19 1 0.000030930 -0.000000319 -0.000037200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843300 RMS 0.000202127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962929 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25981 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869632 0.729151 0.523082 2 6 0 1.924943 1.416494 -0.146780 3 6 0 0.858316 0.744131 -0.908644 4 6 0 0.858313 -0.744124 -0.908647 5 6 0 1.924939 -1.416494 -0.146786 6 6 0 2.869629 -0.729157 0.523079 7 1 0 -0.072641 2.551067 -1.569575 8 1 0 3.657806 1.229041 1.084598 9 1 0 1.912272 2.506646 -0.154764 10 6 0 -0.063819 1.470969 -1.562098 11 6 0 -0.063823 -1.470957 -1.562104 12 1 0 1.912264 -2.506646 -0.154774 13 1 0 3.657802 -1.229052 1.084593 14 1 0 -0.072649 -2.551055 -1.569586 15 16 0 -2.037373 0.000002 0.742569 16 8 0 -1.738339 -0.000012 2.114780 17 8 0 -3.159081 -0.000003 -0.105184 18 1 0 -0.866017 -1.043269 -2.147451 19 1 0 -0.866014 1.043286 -2.147445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468898 1.473161 0.000000 4 C 2.875029 2.527135 1.488255 0.000000 5 C 2.438229 2.832988 2.527135 1.473161 0.000000 6 C 1.458308 2.438229 2.875029 2.468898 1.346696 7 H 4.044201 2.702211 2.137412 3.487376 4.664354 8 H 1.089225 2.134068 3.470634 3.962773 3.393817 9 H 2.129671 1.090255 2.187606 3.499525 3.923168 10 C 3.674697 2.441570 1.343736 2.486757 3.780966 11 C 4.218250 3.780966 2.486757 1.343736 2.441570 12 H 3.441863 3.923168 3.499525 2.187606 1.090255 13 H 2.184277 3.393817 3.962773 3.470634 2.134068 14 H 4.878117 4.664354 3.487376 2.137412 2.702211 15 S 4.965735 4.300854 3.415442 3.415441 4.300852 16 O 4.929359 4.532194 4.054313 4.054309 4.532186 17 O 6.105060 5.277830 4.163983 4.163979 5.277825 18 H 4.922224 4.224047 2.775385 2.144163 3.454184 19 H 4.602765 3.454184 2.144163 2.775385 4.224047 6 7 8 9 10 6 C 0.000000 7 H 4.878117 0.000000 8 H 2.184277 4.765357 0.000000 9 H 3.441863 2.437938 2.493026 0.000000 10 C 4.218250 1.080161 4.573185 2.637831 0.000000 11 C 3.674697 4.022041 5.305238 4.659064 2.941925 12 H 2.129671 5.614443 4.305615 5.013292 4.659064 13 H 1.089225 5.937181 2.458094 4.305615 5.305238 14 H 4.044201 5.102123 5.937181 5.614443 4.022041 15 S 4.965735 3.964103 5.836316 4.763210 3.371965 16 O 4.929355 4.780902 5.629408 4.976055 4.299678 17 O 6.105057 4.263626 7.028234 5.657240 3.723842 18 H 4.602765 3.725941 6.006206 4.928649 2.703248 19 H 4.922224 1.799105 5.562873 3.719015 1.081232 11 12 13 14 15 11 C 0.000000 12 H 2.637831 0.000000 13 H 4.573185 2.493026 0.000000 14 H 1.080161 2.437939 4.765357 0.000000 15 S 3.371964 4.763207 5.836315 3.964101 0.000000 16 O 4.299670 4.976042 5.629402 4.780889 1.404416 17 O 3.723835 5.657231 7.028231 4.263614 1.406028 18 H 1.081232 3.719016 5.562873 1.799105 3.288268 19 H 2.703248 4.928649 6.006206 3.725941 3.288268 16 17 18 19 16 O 0.000000 17 O 2.635668 0.000000 18 H 4.473918 3.243054 0.000000 19 H 4.473923 3.243060 2.086555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012374 0.5945432 0.5793235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6783488858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124100266348E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017441 0.000004427 0.000035864 2 6 0.000085453 -0.000007095 -0.000090605 3 6 0.000179405 0.000004742 -0.000230051 4 6 0.000179419 -0.000004739 -0.000230078 5 6 0.000085453 0.000007096 -0.000090622 6 6 -0.000017449 -0.000004426 0.000035881 7 1 0.000022875 -0.000000494 -0.000030550 8 1 -0.000010793 -0.000001036 0.000009770 9 1 0.000007511 -0.000000748 -0.000008565 10 6 0.000270362 -0.000006935 -0.000346698 11 6 0.000270347 0.000006940 -0.000346673 12 1 0.000007514 0.000000748 -0.000008572 13 1 -0.000010794 0.000001036 0.000009771 14 1 0.000022885 0.000000494 -0.000030557 15 16 -0.000476185 0.000000019 0.000815171 16 8 -0.000671005 -0.000000009 0.000464739 17 8 0.000012676 -0.000000014 0.000112742 18 1 0.000029879 0.000000258 -0.000035476 19 1 0.000029889 -0.000000264 -0.000035491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815171 RMS 0.000195096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243161 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50411 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869305 0.729151 0.524252 2 6 0 1.927439 1.416484 -0.149582 3 6 0 0.863749 0.744118 -0.915554 4 6 0 0.863747 -0.744112 -0.915557 5 6 0 1.927435 -1.416485 -0.149589 6 6 0 2.869303 -0.729158 0.524249 7 1 0 -0.064523 2.550984 -1.580522 8 1 0 3.655212 1.229035 1.088935 9 1 0 1.914971 2.506634 -0.157867 10 6 0 -0.055792 1.470909 -1.572667 11 6 0 -0.055797 -1.470897 -1.572672 12 1 0 1.914964 -2.506634 -0.157879 13 1 0 3.655208 -1.229046 1.088929 14 1 0 -0.064531 -2.550972 -1.580532 15 16 0 -2.042676 0.000003 0.751650 16 8 0 -1.753425 -0.000012 2.126002 17 8 0 -3.159129 -0.000003 -0.103027 18 1 0 -0.856119 -1.042957 -2.160378 19 1 0 -0.856115 1.042974 -2.160375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468911 1.473168 0.000000 4 C 2.875034 2.527120 1.488230 0.000000 5 C 2.438224 2.832969 2.527120 1.473168 0.000000 6 C 1.458309 2.438224 2.875034 2.468911 1.346696 7 H 4.044316 2.702330 2.137437 3.487337 4.664362 8 H 1.089219 2.134072 3.470646 3.962773 3.393807 9 H 2.129667 1.090252 2.187606 3.499502 3.923147 10 C 3.674706 2.441585 1.343718 2.486697 3.780923 11 C 4.218238 3.780923 2.486697 1.343718 2.441585 12 H 3.441857 3.923147 3.499502 2.187606 1.090252 13 H 2.184271 3.393807 3.962773 3.470646 2.134072 14 H 4.878189 4.664362 3.487337 2.137437 2.702330 15 S 4.971009 4.310505 3.432286 3.432285 4.310504 16 O 4.946404 4.553406 4.080979 4.080975 4.553399 17 O 6.104684 5.280319 4.171026 4.171023 5.280314 18 H 4.922032 4.223783 2.775099 2.144021 3.454123 19 H 4.602658 3.454123 2.144021 2.775098 4.223783 6 7 8 9 10 6 C 0.000000 7 H 4.878189 0.000000 8 H 2.184271 4.765498 0.000000 9 H 3.441857 2.438096 2.493032 0.000000 10 C 4.218238 1.080139 4.573202 2.637857 0.000000 11 C 3.674706 4.021898 5.305221 4.659008 2.941806 12 H 2.129667 5.614426 4.305604 5.013268 4.659008 13 H 1.089219 5.937255 2.458081 4.305604 5.305221 14 H 4.044316 5.101956 5.937255 5.614426 4.021898 15 S 4.971008 3.982414 5.838682 4.772148 3.393188 16 O 4.946401 4.806068 5.642643 4.995644 4.327321 17 O 6.104681 4.274004 7.026133 5.659746 3.735521 18 H 4.602658 3.725489 6.006004 4.928345 2.702860 19 H 4.922031 1.799150 5.562796 3.719039 1.081224 11 12 13 14 15 11 C 0.000000 12 H 2.637857 0.000000 13 H 4.573202 2.493032 0.000000 14 H 1.080139 2.438095 4.765498 0.000000 15 S 3.393186 4.772147 5.838681 3.982412 0.000000 16 O 4.327312 4.995633 5.642638 4.806054 1.404460 17 O 3.735512 5.659737 7.026129 4.273991 1.406037 18 H 1.081224 3.719039 5.562796 1.799150 3.312944 19 H 2.702860 4.928345 6.006004 3.725489 3.312946 16 17 18 19 16 O 0.000000 17 O 2.635256 0.000000 18 H 4.501772 3.259494 0.000000 19 H 4.501779 3.259502 2.085931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932052 0.5927414 0.5764096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4019846570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124955448010E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015676 0.000004314 0.000031712 2 6 0.000082761 -0.000006916 -0.000087845 3 6 0.000172632 0.000004640 -0.000220311 4 6 0.000172617 -0.000004642 -0.000220282 5 6 0.000082759 0.000006917 -0.000087826 6 6 -0.000015668 -0.000004313 0.000031697 7 1 0.000021949 -0.000000473 -0.000029085 8 1 -0.000010275 -0.000001009 0.000008992 9 1 0.000007261 -0.000000730 -0.000008282 10 6 0.000259643 -0.000006727 -0.000330625 11 6 0.000259649 0.000006724 -0.000330639 12 1 0.000007258 0.000000731 -0.000008274 13 1 -0.000010274 0.000001009 0.000008992 14 1 0.000021939 0.000000474 -0.000029078 15 16 -0.000459429 0.000000021 0.000787155 16 8 -0.000653717 -0.000000019 0.000444298 17 8 0.000018971 -0.000000006 0.000106945 18 1 0.000028803 0.000000213 -0.000033778 19 1 0.000028795 -0.000000206 -0.000033765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787155 RMS 0.000188087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553413 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74842 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869017 0.729152 0.525335 2 6 0 1.929951 1.416474 -0.152407 3 6 0 0.869181 0.744105 -0.922427 4 6 0 0.869178 -0.744099 -0.922430 5 6 0 1.929946 -1.416475 -0.152412 6 6 0 2.869015 -0.729158 0.525332 7 1 0 -0.056437 2.550903 -1.591345 8 1 0 3.652674 1.229029 1.093132 9 1 0 1.917685 2.506621 -0.160986 10 6 0 -0.047790 1.470850 -1.583137 11 6 0 -0.047795 -1.470839 -1.583143 12 1 0 1.917676 -2.506622 -0.160995 13 1 0 3.652670 -1.229040 1.093128 14 1 0 -0.056445 -2.550891 -1.591355 15 16 0 -2.047981 0.000003 0.760750 16 8 0 -1.768689 -0.000012 2.137207 17 8 0 -3.159043 -0.000003 -0.100944 18 1 0 -0.846240 -1.042658 -2.173210 19 1 0 -0.846237 1.042675 -2.173205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468924 1.473175 0.000000 4 C 2.875039 2.527103 1.488204 0.000000 5 C 2.438219 2.832949 2.527103 1.473175 0.000000 6 C 1.458310 2.438219 2.875039 2.468924 1.346697 7 H 4.044427 2.702444 2.137460 3.487298 4.664368 8 H 1.089214 2.134075 3.470657 3.962773 3.393797 9 H 2.129664 1.090250 2.187605 3.499478 3.923125 10 C 3.674716 2.441599 1.343701 2.486638 3.780881 11 C 4.218226 3.780881 2.486638 1.343701 2.441599 12 H 3.441850 3.923125 3.499478 2.187605 1.090250 13 H 2.184265 3.393797 3.962773 3.470657 2.134075 14 H 4.878257 4.664368 3.487298 2.137460 2.702445 15 S 4.976339 4.320207 3.449145 3.449145 4.320206 16 O 4.963681 4.574790 4.107728 4.107723 4.574781 17 O 6.104212 5.282700 4.177933 4.177929 5.282694 18 H 4.921849 4.223531 2.774824 2.143886 3.454066 19 H 4.602557 3.454066 2.143886 2.774824 4.223531 6 7 8 9 10 6 C 0.000000 7 H 4.878257 0.000000 8 H 2.184265 4.765634 0.000000 9 H 3.441850 2.438246 2.493039 0.000000 10 C 4.218226 1.080118 4.573219 2.637883 0.000000 11 C 3.674716 4.021759 5.305205 4.658952 2.941689 12 H 2.129664 5.614408 4.305594 5.013243 4.658952 13 H 1.089214 5.937325 2.458069 4.305594 5.305205 14 H 4.044427 5.101793 5.937325 5.614408 4.021759 15 S 4.976338 4.000711 5.841100 4.781134 3.414375 16 O 4.963677 4.831260 5.656130 5.015402 4.354984 17 O 6.104209 4.284225 7.023947 5.662150 3.747026 18 H 4.602557 3.725055 6.005812 4.928054 2.702487 19 H 4.921849 1.799193 5.562723 3.719063 1.081218 11 12 13 14 15 11 C 0.000000 12 H 2.637883 0.000000 13 H 4.573219 2.493039 0.000000 14 H 1.080118 2.438246 4.765634 0.000000 15 S 3.414374 4.781132 5.841099 4.000709 0.000000 16 O 4.354975 5.015388 5.656124 4.831246 1.404506 17 O 3.747017 5.662140 7.023943 4.284212 1.406050 18 H 1.081218 3.719063 5.562723 1.799193 3.337580 19 H 2.702487 4.928054 6.005812 3.725055 3.337580 16 17 18 19 16 O 0.000000 17 O 2.634844 0.000000 18 H 4.529648 3.275740 0.000000 19 H 4.529654 3.275747 2.085334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853558 0.5909179 0.5735089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1280157380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.125778006208E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013944 0.000004207 0.000027699 2 6 0.000080069 -0.000006740 -0.000085053 3 6 0.000165784 0.000004558 -0.000210568 4 6 0.000165796 -0.000004553 -0.000210593 5 6 0.000080069 0.000006741 -0.000085068 6 6 -0.000013952 -0.000004206 0.000027715 7 1 0.000020998 -0.000000456 -0.000027628 8 1 -0.000009761 -0.000000982 0.000008240 9 1 0.000007009 -0.000000711 -0.000007986 10 6 0.000248837 -0.000006515 -0.000314702 11 6 0.000248823 0.000006520 -0.000314679 12 1 0.000007013 0.000000711 -0.000007994 13 1 -0.000009762 0.000000981 0.000008240 14 1 0.000021007 0.000000455 -0.000027632 15 16 -0.000442520 0.000000019 0.000759139 16 8 -0.000636172 -0.000000011 0.000423790 17 8 0.000025332 -0.000000012 0.000101224 18 1 0.000027682 0.000000159 -0.000032065 19 1 0.000027691 -0.000000166 -0.000032079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759139 RMS 0.000181074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905492 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.99272 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868770 0.729152 0.526331 2 6 0 1.932480 1.416465 -0.155253 3 6 0 0.874609 0.744092 -0.929260 4 6 0 0.874607 -0.744086 -0.929263 5 6 0 1.932476 -1.416465 -0.155259 6 6 0 2.868768 -0.729159 0.526327 7 1 0 -0.048387 2.550823 -1.602042 8 1 0 3.650196 1.229022 1.097190 9 1 0 1.920413 2.506609 -0.164118 10 6 0 -0.039817 1.470793 -1.593505 11 6 0 -0.039822 -1.470781 -1.593511 12 1 0 1.920406 -2.506610 -0.164130 13 1 0 3.650192 -1.229034 1.097184 14 1 0 -0.048395 -2.550811 -1.602052 15 16 0 -2.053285 0.000003 0.769869 16 8 0 -1.784138 -0.000012 2.148396 17 8 0 -3.158812 -0.000003 -0.098938 18 1 0 -0.836393 -1.042371 -2.185928 19 1 0 -0.836388 1.042388 -2.185925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468936 1.473181 0.000000 4 C 2.875043 2.527087 1.488178 0.000000 5 C 2.438214 2.832930 2.527087 1.473181 0.000000 6 C 1.458311 2.438214 2.875043 2.468936 1.346697 7 H 4.044534 2.702555 2.137483 3.487259 4.664373 8 H 1.089209 2.134079 3.470668 3.962772 3.393788 9 H 2.129660 1.090248 2.187605 3.499454 3.923103 10 C 3.674726 2.441614 1.343685 2.486579 3.780839 11 C 4.218215 3.780839 2.486579 1.343685 2.441613 12 H 3.441844 3.923103 3.499454 2.187605 1.090248 13 H 2.184259 3.393788 3.962772 3.470668 2.134079 14 H 4.878322 4.664373 3.487259 2.137483 2.702554 15 S 4.981726 4.329958 3.466016 3.466016 4.329958 16 O 4.981197 4.596352 4.134560 4.134556 4.596345 17 O 6.103636 5.284960 4.184686 4.184682 5.284955 18 H 4.921674 4.223289 2.774562 2.143759 3.454012 19 H 4.602461 3.454012 2.143758 2.774562 4.223289 6 7 8 9 10 6 C 0.000000 7 H 4.878322 0.000000 8 H 2.184259 4.765766 0.000000 9 H 3.441844 2.438391 2.493045 0.000000 10 C 4.218215 1.080098 4.573236 2.637909 0.000000 11 C 3.674726 4.021622 5.305190 4.658897 2.941573 12 H 2.129660 5.614389 4.305583 5.013219 4.658897 13 H 1.089209 5.937392 2.458056 4.305583 5.305190 14 H 4.044534 5.101634 5.937392 5.614389 4.021622 15 S 4.981726 4.018987 5.843571 4.790165 3.435523 16 O 4.981194 4.856478 5.669880 5.035332 4.382665 17 O 6.103633 4.294273 7.021667 5.664440 3.758338 18 H 4.602461 3.724637 6.005628 4.927774 2.702127 19 H 4.921674 1.799234 5.562654 3.719087 1.081212 11 12 13 14 15 11 C 0.000000 12 H 2.637909 0.000000 13 H 4.573236 2.493045 0.000000 14 H 1.080098 2.438391 4.765765 0.000000 15 S 3.435521 4.790165 5.843570 4.018986 0.000000 16 O 4.382655 5.035320 5.669875 4.856463 1.404555 17 O 3.758328 5.664431 7.021664 4.294259 1.406064 18 H 1.081212 3.719086 5.562654 1.799234 3.362158 19 H 2.702127 4.927774 6.005628 3.724637 3.362161 16 17 18 19 16 O 0.000000 17 O 2.634433 0.000000 18 H 4.557532 3.291760 0.000000 19 H 4.557540 3.291769 2.084758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776900 0.5890731 0.5706221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8565176720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126567909949E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012239 0.000004087 0.000023860 2 6 0.000077362 -0.000006554 -0.000082265 3 6 0.000158892 0.000004439 -0.000200885 4 6 0.000158878 -0.000004442 -0.000200855 5 6 0.000077362 0.000006554 -0.000082250 6 6 -0.000012232 -0.000004086 0.000023846 7 1 0.000020059 -0.000000438 -0.000026199 8 1 -0.000009249 -0.000000954 0.000007505 9 1 0.000006766 -0.000000692 -0.000007712 10 6 0.000237889 -0.000006296 -0.000298821 11 6 0.000237895 0.000006293 -0.000298835 12 1 0.000006762 0.000000692 -0.000007703 13 1 -0.000009249 0.000000954 0.000007506 14 1 0.000020048 0.000000439 -0.000026195 15 16 -0.000425488 0.000000023 0.000731057 16 8 -0.000618318 -0.000000021 0.000403161 17 8 0.000031776 -0.000000006 0.000095551 18 1 0.000026546 0.000000125 -0.000030389 19 1 0.000026538 -0.000000117 -0.000030376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731057 RMS 0.000174041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302357 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23703 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868567 0.729153 0.527234 2 6 0 1.935028 1.416455 -0.158124 3 6 0 0.880031 0.744079 -0.936051 4 6 0 0.880028 -0.744073 -0.936054 5 6 0 1.935023 -1.416455 -0.158129 6 6 0 2.868564 -0.729159 0.527232 7 1 0 -0.040378 2.550745 -1.612610 8 1 0 3.647784 1.229016 1.101100 9 1 0 1.923160 2.506597 -0.167271 10 6 0 -0.031878 1.470735 -1.603766 11 6 0 -0.031883 -1.470723 -1.603772 12 1 0 1.923151 -2.506598 -0.167280 13 1 0 3.647779 -1.229028 1.101096 14 1 0 -0.040387 -2.550733 -1.612620 15 16 0 -2.058586 0.000004 0.779010 16 8 0 -1.799782 -0.000013 2.159567 17 8 0 -3.158422 -0.000003 -0.097019 18 1 0 -0.826585 -1.042093 -2.198526 19 1 0 -0.826582 1.042110 -2.198521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468948 1.473187 0.000000 4 C 2.875046 2.527070 1.488152 0.000000 5 C 2.438208 2.832910 2.527070 1.473187 0.000000 6 C 1.458311 2.438208 2.875046 2.468948 1.346698 7 H 4.044638 2.702661 2.137505 3.487220 4.664376 8 H 1.089204 2.134083 3.470678 3.962771 3.393778 9 H 2.129658 1.090245 2.187604 3.499430 3.923081 10 C 3.674736 2.441628 1.343670 2.486521 3.780798 11 C 4.218205 3.780798 2.486521 1.343670 2.441628 12 H 3.441837 3.923081 3.499430 2.187604 1.090245 13 H 2.184252 3.393778 3.962771 3.470678 2.134083 14 H 4.878385 4.664376 3.487220 2.137505 2.702661 15 S 4.987172 4.339759 3.482894 3.482893 4.339758 16 O 4.998967 4.618104 4.161481 4.161475 4.618095 17 O 6.102946 5.287090 4.191269 4.191264 5.287084 18 H 4.921507 4.223057 2.774309 2.143637 3.453961 19 H 4.602370 3.453961 2.143637 2.774309 4.223057 6 7 8 9 10 6 C 0.000000 7 H 4.878385 0.000000 8 H 2.184252 4.765892 0.000000 9 H 3.441837 2.438531 2.493052 0.000000 10 C 4.218205 1.080080 4.573253 2.637935 0.000000 11 C 3.674736 4.021488 5.305174 4.658842 2.941459 12 H 2.129658 5.614369 4.305573 5.013195 4.658842 13 H 1.089204 5.937456 2.458044 4.305573 5.305174 14 H 4.044638 5.101479 5.937456 5.614369 4.021488 15 S 4.987172 4.037238 5.846099 4.799246 3.456619 16 O 4.998963 4.881720 5.683911 5.055449 4.410358 17 O 6.102943 4.304130 7.019289 5.666609 3.769434 18 H 4.602370 3.724233 6.005452 4.927504 2.701779 19 H 4.921507 1.799274 5.562588 3.719110 1.081207 11 12 13 14 15 11 C 0.000000 12 H 2.637935 0.000000 13 H 4.573253 2.493052 0.000000 14 H 1.080080 2.438531 4.765892 0.000000 15 S 3.456618 4.799244 5.846098 4.037237 0.000000 16 O 4.410349 5.055434 5.683904 4.881704 1.404606 17 O 3.769425 5.666598 7.019285 4.304116 1.406082 18 H 1.081207 3.719110 5.562588 1.799274 3.386667 19 H 2.701779 4.927504 6.005452 3.724233 3.386667 16 17 18 19 16 O 0.000000 17 O 2.634024 0.000000 18 H 4.585413 3.307529 0.000000 19 H 4.585420 3.307536 2.084204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702093 0.5872076 0.5677499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5875701646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.127325074947E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010516 0.000003973 0.000020116 2 6 0.000074645 -0.000006363 -0.000079428 3 6 0.000151893 0.000004337 -0.000191133 4 6 0.000151902 -0.000004330 -0.000191156 5 6 0.000074643 0.000006363 -0.000079441 6 6 -0.000010523 -0.000003973 0.000020130 7 1 0.000019094 -0.000000421 -0.000024777 8 1 -0.000008730 -0.000000926 0.000006793 9 1 0.000006515 -0.000000673 -0.000007420 10 6 0.000226834 -0.000006067 -0.000283035 11 6 0.000226820 0.000006073 -0.000283013 12 1 0.000006518 0.000000673 -0.000007427 13 1 -0.000008730 0.000000926 0.000006791 14 1 0.000019105 0.000000421 -0.000024779 15 16 -0.000408346 0.000000031 0.000702862 16 8 -0.000600148 -0.000000015 0.000382386 17 8 0.000038292 -0.000000020 0.000089927 18 1 0.000025362 0.000000078 -0.000028691 19 1 0.000025371 -0.000000086 -0.000028705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702862 RMS 0.000166985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754236 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.48133 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868411 0.729153 0.528043 2 6 0 1.937595 1.416445 -0.161020 3 6 0 0.885443 0.744066 -0.942797 4 6 0 0.885440 -0.744059 -0.942800 5 6 0 1.937591 -1.416446 -0.161026 6 6 0 2.868409 -0.729159 0.528040 7 1 0 -0.032416 2.550669 -1.623046 8 1 0 3.645443 1.229010 1.104860 9 1 0 1.925923 2.506585 -0.170441 10 6 0 -0.023980 1.470679 -1.613913 11 6 0 -0.023985 -1.470667 -1.613918 12 1 0 1.925915 -2.506586 -0.170452 13 1 0 3.645440 -1.229021 1.104854 14 1 0 -0.032425 -2.550657 -1.623055 15 16 0 -2.063884 0.000004 0.788172 16 8 0 -1.815633 -0.000014 2.170719 17 8 0 -3.157859 -0.000004 -0.095195 18 1 0 -0.816831 -1.041826 -2.210985 19 1 0 -0.816826 1.041843 -2.210983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468959 1.473193 0.000000 4 C 2.875049 2.527052 1.488125 0.000000 5 C 2.438203 2.832891 2.527052 1.473193 0.000000 6 C 1.458312 2.438203 2.875049 2.468959 1.346698 7 H 4.044738 2.702763 2.137526 3.487181 4.664379 8 H 1.089199 2.134087 3.470688 3.962768 3.393768 9 H 2.129655 1.090243 2.187603 3.499405 3.923060 10 C 3.674747 2.441643 1.343656 2.486464 3.780758 11 C 4.218194 3.780758 2.486464 1.343656 2.441642 12 H 3.441830 3.923060 3.499405 2.187603 1.090243 13 H 2.184246 3.393768 3.962768 3.470688 2.134087 14 H 4.878445 4.664379 3.487181 2.137526 2.702763 15 S 4.992680 4.349610 3.499772 3.499772 4.349610 16 O 5.017004 4.640052 4.188489 4.188484 4.640044 17 O 6.102133 5.289076 4.197661 4.197657 5.289070 18 H 4.921346 4.222833 2.774066 2.143522 3.453913 19 H 4.602283 3.453913 2.143521 2.774066 4.222833 6 7 8 9 10 6 C 0.000000 7 H 4.878445 0.000000 8 H 2.184246 4.766015 0.000000 9 H 3.441830 2.438667 2.493058 0.000000 10 C 4.218194 1.080062 4.573270 2.637960 0.000000 11 C 3.674747 4.021355 5.305159 4.658788 2.941346 12 H 2.129655 5.614349 4.305563 5.013171 4.658788 13 H 1.089199 5.937518 2.458032 4.305563 5.305160 14 H 4.044738 5.101326 5.937518 5.614349 4.021355 15 S 4.992680 4.055456 5.848689 4.808372 3.477658 16 O 5.017000 4.906984 5.698237 5.075756 4.438062 17 O 6.102131 4.313775 7.016804 5.668641 3.780293 18 H 4.602283 3.723842 6.005282 4.927245 2.701442 19 H 4.921346 1.799313 5.562526 3.719133 1.081202 11 12 13 14 15 11 C 0.000000 12 H 2.637960 0.000000 13 H 4.573270 2.493058 0.000000 14 H 1.080062 2.438666 4.766015 0.000000 15 S 3.477656 4.808373 5.848689 4.055454 0.000000 16 O 4.438051 5.075743 5.698232 4.906968 1.404659 17 O 3.780282 5.668631 7.016800 4.313760 1.406101 18 H 1.081202 3.719133 5.562526 1.799313 3.411084 19 H 2.701442 4.927244 6.005282 3.723842 3.411086 16 17 18 19 16 O 0.000000 17 O 2.633617 0.000000 18 H 4.613275 3.323007 0.000000 19 H 4.613284 3.323017 2.083668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629156 0.5853214 0.5648932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3212596353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 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) = -0.128049405593E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008779 0.000003855 0.000016514 2 6 0.000071905 -0.000006165 -0.000076582 3 6 0.000144844 0.000004209 -0.000181428 4 6 0.000144834 -0.000004214 -0.000181401 5 6 0.000071904 0.000006165 -0.000076566 6 6 -0.000008773 -0.000003853 0.000016501 7 1 0.000018144 -0.000000404 -0.000023373 8 1 -0.000008205 -0.000000895 0.000006094 9 1 0.000006271 -0.000000652 -0.000007143 10 6 0.000215633 -0.000005831 -0.000267260 11 6 0.000215638 0.000005827 -0.000267271 12 1 0.000006267 0.000000652 -0.000007134 13 1 -0.000008206 0.000000895 0.000006096 14 1 0.000018133 0.000000405 -0.000023370 15 16 -0.000391168 0.000000034 0.000674563 16 8 -0.000581652 -0.000000026 0.000361449 17 8 0.000044879 -0.000000011 0.000084362 18 1 0.000024169 0.000000052 -0.000027032 19 1 0.000024161 -0.000000042 -0.000027020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674563 RMS 0.000159908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271658 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72564 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868309 0.729153 0.528751 2 6 0 1.940185 1.416436 -0.163943 3 6 0 0.890842 0.744052 -0.949494 4 6 0 0.890839 -0.744046 -0.949497 5 6 0 1.940180 -1.416436 -0.163948 6 6 0 2.868307 -0.729159 0.528749 7 1 0 -0.024507 2.550595 -1.633342 8 1 0 3.643185 1.229004 1.108457 9 1 0 1.928708 2.506573 -0.173635 10 6 0 -0.016130 1.470624 -1.623938 11 6 0 -0.016135 -1.470612 -1.623943 12 1 0 1.928699 -2.506574 -0.173644 13 1 0 3.643181 -1.229015 1.108452 14 1 0 -0.024517 -2.550583 -1.633351 15 16 0 -2.069176 0.000005 0.797357 16 8 0 -1.831701 -0.000014 2.181851 17 8 0 -3.157108 -0.000004 -0.093475 18 1 0 -0.807139 -1.041567 -2.223296 19 1 0 -0.807135 1.041584 -2.223292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468970 1.473198 0.000000 4 C 2.875052 2.527034 1.488098 0.000000 5 C 2.438198 2.832872 2.527034 1.473198 0.000000 6 C 1.458311 2.438198 2.875052 2.468970 1.346699 7 H 4.044835 2.702862 2.137547 3.487142 4.664381 8 H 1.089193 2.134091 3.470697 3.962765 3.393758 9 H 2.129653 1.090241 2.187602 3.499380 3.923038 10 C 3.674757 2.441657 1.343643 2.486408 3.780718 11 C 4.218184 3.780718 2.486408 1.343643 2.441657 12 H 3.441824 3.923038 3.499380 2.187602 1.090241 13 H 2.184239 3.393758 3.962765 3.470697 2.134091 14 H 4.878503 4.664381 3.487142 2.137547 2.702862 15 S 4.998257 4.359512 3.516646 3.516646 4.359512 16 O 5.035327 4.662210 4.215590 4.215584 4.662200 17 O 6.101188 5.290904 4.203842 4.203837 5.290896 18 H 4.921192 4.222618 2.773832 2.143411 3.453868 19 H 4.602201 3.453867 2.143411 2.773832 4.222618 6 7 8 9 10 6 C 0.000000 7 H 4.878503 0.000000 8 H 2.184239 4.766134 0.000000 9 H 3.441824 2.438797 2.493065 0.000000 10 C 4.218184 1.080045 4.573286 2.637985 0.000000 11 C 3.674757 4.021226 5.305145 4.658735 2.941235 12 H 2.129653 5.614328 4.305553 5.013147 4.658735 13 H 1.089193 5.937577 2.458019 4.305553 5.305145 14 H 4.044835 5.101177 5.937577 5.614328 4.021226 15 S 4.998256 4.073632 5.851350 4.817550 3.498626 16 O 5.035322 4.932266 5.712884 5.096270 4.465770 17 O 6.101184 4.323186 7.014206 5.670527 3.790884 18 H 4.602201 3.723464 6.005119 4.926994 2.701116 19 H 4.921192 1.799350 5.562466 3.719157 1.081198 11 12 13 14 15 11 C 0.000000 12 H 2.637985 0.000000 13 H 4.573286 2.493065 0.000000 14 H 1.080045 2.438797 4.766134 0.000000 15 S 3.498626 4.817549 5.851349 4.073631 0.000000 16 O 4.465759 5.096253 5.712876 4.932249 1.404713 17 O 3.790874 5.670515 7.014202 4.323170 1.406121 18 H 1.081198 3.719157 5.562466 1.799350 3.435397 19 H 2.701116 4.926994 6.005119 3.723464 3.435397 16 17 18 19 16 O 0.000000 17 O 2.633213 0.000000 18 H 4.641108 3.338165 0.000000 19 H 4.641115 3.338173 2.083151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558113 0.5834149 0.5620527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576774180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 0.000000 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) = -0.128740840713E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006996 0.000003727 0.000012997 2 6 0.000069157 -0.000005950 -0.000073673 3 6 0.000137703 0.000004084 -0.000171660 4 6 0.000137710 -0.000004075 -0.000171682 5 6 0.000069157 0.000005951 -0.000073688 6 6 -0.000007003 -0.000003728 0.000013011 7 1 0.000017166 -0.000000387 -0.000021976 8 1 -0.000007668 -0.000000864 0.000005416 9 1 0.000006019 -0.000000631 -0.000006849 10 6 0.000204354 -0.000005574 -0.000251593 11 6 0.000204340 0.000005579 -0.000251570 12 1 0.000006022 0.000000630 -0.000006858 13 1 -0.000007668 0.000000864 0.000005414 14 1 0.000017177 0.000000387 -0.000021977 15 16 -0.000374007 0.000000034 0.000646170 16 8 -0.000562855 -0.000000017 0.000340358 17 8 0.000051515 -0.000000021 0.000078889 18 1 0.000022933 0.000000010 -0.000025358 19 1 0.000022942 -0.000000020 -0.000025371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646170 RMS 0.000152822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865158 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96994 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868268 0.729152 0.529354 2 6 0 1.942796 1.416426 -0.166893 3 6 0 0.896224 0.744039 -0.956138 4 6 0 0.896221 -0.744032 -0.956141 5 6 0 1.942792 -1.416427 -0.166899 6 6 0 2.868265 -0.729159 0.529350 7 1 0 -0.016659 2.550522 -1.643493 8 1 0 3.641018 1.228998 1.111885 9 1 0 1.931513 2.506561 -0.176849 10 6 0 -0.008335 1.470569 -1.633833 11 6 0 -0.008341 -1.470557 -1.633837 12 1 0 1.931506 -2.506561 -0.176861 13 1 0 3.641014 -1.229009 1.111879 14 1 0 -0.016668 -2.550510 -1.643501 15 16 0 -2.074462 0.000005 0.806566 16 8 0 -1.848001 -0.000015 2.192960 17 8 0 -3.156151 -0.000005 -0.091871 18 1 0 -0.797526 -1.041317 -2.235439 19 1 0 -0.797520 1.041334 -2.235437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468980 1.473203 0.000000 4 C 2.875053 2.527017 1.488071 0.000000 5 C 2.438192 2.832853 2.527017 1.473203 0.000000 6 C 1.458311 2.438192 2.875053 2.468980 1.346700 7 H 4.044929 2.702958 2.137567 3.487104 4.664382 8 H 1.089188 2.134094 3.470705 3.962762 3.393749 9 H 2.129651 1.090239 2.187601 3.499354 3.923017 10 C 3.674768 2.441671 1.343631 2.486353 3.780679 11 C 4.218174 3.780679 2.486353 1.343631 2.441671 12 H 3.441817 3.923017 3.499354 2.187601 1.090239 13 H 2.184232 3.393749 3.962762 3.470705 2.134094 14 H 4.878559 4.664382 3.487104 2.137567 2.702958 15 S 5.003906 4.369466 3.533509 3.533509 4.369467 16 O 5.053955 4.684587 4.242783 4.242777 4.684578 17 O 6.100099 5.292558 4.209786 4.209782 5.292551 18 H 4.921045 4.222411 2.773607 2.143306 3.453825 19 H 4.602122 3.453825 2.143306 2.773607 4.222410 6 7 8 9 10 6 C 0.000000 7 H 4.878559 0.000000 8 H 2.184232 4.766249 0.000000 9 H 3.441817 2.438924 2.493072 0.000000 10 C 4.218174 1.080028 4.573303 2.638009 0.000000 11 C 3.674768 4.021100 5.305130 4.658682 2.941126 12 H 2.129651 5.614307 4.305543 5.013123 4.658682 13 H 1.089188 5.937634 2.458007 4.305543 5.305130 14 H 4.044928 5.101032 5.937634 5.614307 4.021100 15 S 5.003907 4.091757 5.854088 4.826776 3.519515 16 O 5.053951 4.957562 5.727872 5.116996 4.493477 17 O 6.100096 4.332335 7.011489 5.672250 3.801181 18 H 4.602122 3.723099 6.004962 4.926752 2.700801 19 H 4.921044 1.799386 5.562410 3.719180 1.081195 11 12 13 14 15 11 C 0.000000 12 H 2.638009 0.000000 13 H 4.573303 2.493072 0.000000 14 H 1.080028 2.438923 4.766249 0.000000 15 S 3.519514 4.826777 5.854089 4.091757 0.000000 16 O 4.493464 5.116981 5.727866 4.957544 1.404768 17 O 3.801170 5.672239 7.011485 4.332318 1.406143 18 H 1.081195 3.719179 5.562410 1.799386 3.459582 19 H 2.700801 4.926752 6.004962 3.723099 3.459585 16 17 18 19 16 O 0.000000 17 O 2.632814 0.000000 18 H 4.668889 3.352958 0.000000 19 H 4.668899 3.352969 2.082652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488997 0.5814882 0.5592290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969250356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 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) = -0.129399374400E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-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 -0.000005179 0.000003598 0.000009613 2 6 0.000066398 -0.000005726 -0.000070763 3 6 0.000130533 0.000003937 -0.000161949 4 6 0.000130525 -0.000003945 -0.000161922 5 6 0.000066396 0.000005726 -0.000070745 6 6 -0.000005171 -0.000003595 0.000009598 7 1 0.000016210 -0.000000369 -0.000020599 8 1 -0.000007119 -0.000000829 0.000004753 9 1 0.000005774 -0.000000607 -0.000006569 10 6 0.000192977 -0.000005315 -0.000235985 11 6 0.000192979 0.000005310 -0.000235994 12 1 0.000005771 0.000000608 -0.000006560 13 1 -0.000007119 0.000000829 0.000004755 14 1 0.000016197 0.000000370 -0.000020596 15 16 -0.000356915 0.000000037 0.000617712 16 8 -0.000543807 -0.000000028 0.000319124 17 8 0.000058168 -0.000000012 0.000073567 18 1 0.000021695 -0.000000009 -0.000023726 19 1 0.000021687 0.000000020 -0.000023714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617712 RMS 0.000145740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551727 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21424 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868294 0.729152 0.529842 2 6 0 1.945434 1.416417 -0.169873 3 6 0 0.901586 0.744025 -0.962722 4 6 0 0.901583 -0.744019 -0.962725 5 6 0 1.945428 -1.416417 -0.169878 6 6 0 2.868291 -0.729158 0.529839 7 1 0 -0.008879 2.550452 -1.653487 8 1 0 3.638956 1.228991 1.115128 9 1 0 1.934344 2.506549 -0.180090 10 6 0 -0.000605 1.470516 -1.643586 11 6 0 -0.000611 -1.470504 -1.643591 12 1 0 1.934334 -2.506549 -0.180099 13 1 0 3.638951 -1.229003 1.115123 14 1 0 -0.008889 -2.550439 -1.653496 15 16 0 -2.079740 0.000006 0.815800 16 8 0 -1.864547 -0.000016 2.204045 17 8 0 -3.154970 -0.000005 -0.090394 18 1 0 -0.788003 -1.041076 -2.247400 19 1 0 -0.787999 1.041093 -2.247396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.468990 1.473207 0.000000 4 C 2.875055 2.526998 1.488044 0.000000 5 C 2.438187 2.832834 2.526998 1.473207 0.000000 6 C 1.458310 2.438187 2.875055 2.468990 1.346701 7 H 4.045019 2.703051 2.137587 3.487066 4.664382 8 H 1.089183 2.134098 3.470713 3.962758 3.393739 9 H 2.129649 1.090237 2.187600 3.499329 3.922995 10 C 3.674778 2.441685 1.343620 2.486299 3.780641 11 C 4.218165 3.780641 2.486299 1.343620 2.441685 12 H 3.441811 3.922995 3.499329 2.187600 1.090237 13 H 2.184225 3.393739 3.962758 3.470713 2.134098 14 H 4.878613 4.664382 3.487066 2.137587 2.703051 15 S 5.009638 4.379475 3.550354 3.550354 4.379475 16 O 5.072911 4.707199 4.270070 4.270064 4.707188 17 O 6.098858 5.294024 4.215469 4.215464 5.294016 18 H 4.920902 4.222210 2.773390 2.143206 3.453784 19 H 4.602047 3.453784 2.143206 2.773390 4.222211 6 7 8 9 10 6 C 0.000000 7 H 4.878613 0.000000 8 H 2.184225 4.766359 0.000000 9 H 3.441811 2.439045 2.493079 0.000000 10 C 4.218165 1.080012 4.573318 2.638032 0.000000 11 C 3.674778 4.020976 5.305116 4.658630 2.941020 12 H 2.129649 5.614286 4.305533 5.013098 4.658630 13 H 1.089183 5.937688 2.457994 4.305533 5.305116 14 H 4.045019 5.100891 5.937688 5.614286 4.020976 15 S 5.009638 4.109820 5.856918 4.836055 3.540308 16 O 5.072906 4.982865 5.743234 5.137951 4.521173 17 O 6.098855 4.341196 7.008648 5.673797 3.811149 18 H 4.602047 3.722746 6.004811 4.926518 2.700496 19 H 4.920903 1.799422 5.562355 3.719202 1.081193 11 12 13 14 15 11 C 0.000000 12 H 2.638032 0.000000 13 H 4.573319 2.493079 0.000000 14 H 1.080012 2.439045 4.766360 0.000000 15 S 3.540308 4.836055 5.856918 4.109820 0.000000 16 O 4.521161 5.137932 5.743227 4.982846 1.404825 17 O 3.811138 5.673784 7.008643 4.341178 1.406167 18 H 1.081193 3.719202 5.562355 1.799422 3.483623 19 H 2.700496 4.926518 6.004811 3.722746 3.483623 16 17 18 19 16 O 0.000000 17 O 2.632421 0.000000 18 H 4.696607 3.367349 0.000000 19 H 4.696615 3.367358 2.082169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421849 0.5795413 0.5564231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391141337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130025082725E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-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 -0.000003294 0.000003442 0.000006321 2 6 0.000063640 -0.000005483 -0.000067801 3 6 0.000123324 0.000003798 -0.000152229 4 6 0.000123328 -0.000003785 -0.000152249 5 6 0.000063638 0.000005484 -0.000067813 6 6 -0.000003303 -0.000003444 0.000006338 7 1 0.000015227 -0.000000351 -0.000019234 8 1 -0.000006559 -0.000000793 0.000004116 9 1 0.000005525 -0.000000583 -0.000006272 10 6 0.000181577 -0.000005034 -0.000220540 11 6 0.000181563 0.000005039 -0.000220519 12 1 0.000005526 0.000000583 -0.000006279 13 1 -0.000006559 0.000000792 0.000004113 14 1 0.000015239 0.000000350 -0.000019233 15 16 -0.000340000 0.000000039 0.000589266 16 8 -0.000524532 -0.000000018 0.000297769 17 8 0.000064813 -0.000000024 0.000068428 18 1 0.000020421 -0.000000048 -0.000022085 19 1 0.000020430 0.000000036 -0.000022097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589266 RMS 0.000138686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010347899 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45854 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868397 0.729152 0.530209 2 6 0 1.948098 1.416407 -0.172883 3 6 0 0.906921 0.744012 -0.969241 4 6 0 0.906919 -0.744005 -0.969244 5 6 0 1.948094 -1.416408 -0.172889 6 6 0 2.868395 -0.729158 0.530206 7 1 0 -0.001177 2.550383 -1.663317 8 1 0 3.637011 1.228985 1.118176 9 1 0 1.937198 2.506537 -0.183353 10 6 0 0.007051 1.470465 -1.653188 11 6 0 0.007044 -1.470453 -1.653192 12 1 0 1.937191 -2.506537 -0.183365 13 1 0 3.637008 -1.228996 1.118170 14 1 0 -0.001187 -2.550371 -1.663324 15 16 0 -2.085011 0.000006 0.825059 16 8 0 -1.881355 -0.000016 2.215101 17 8 0 -3.153546 -0.000006 -0.089056 18 1 0 -0.778588 -1.040843 -2.259156 19 1 0 -0.778582 1.040860 -2.259155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.468999 1.473211 0.000000 4 C 2.875056 2.526980 1.488017 0.000000 5 C 2.438181 2.832815 2.526980 1.473211 0.000000 6 C 1.458309 2.438181 2.875056 2.468999 1.346703 7 H 4.045107 2.703140 2.137606 3.487029 4.664382 8 H 1.089177 2.134101 3.470720 3.962754 3.393729 9 H 2.129648 1.090234 2.187598 3.499304 3.922974 10 C 3.674788 2.441698 1.343609 2.486246 3.780604 11 C 4.218155 3.780604 2.486246 1.343609 2.441698 12 H 3.441804 3.922974 3.499304 2.187598 1.090234 13 H 2.184217 3.393729 3.962754 3.470720 2.134101 14 H 4.878664 4.664382 3.487029 2.137606 2.703140 15 S 5.015460 4.389538 3.567172 3.567172 4.389540 16 O 5.092219 4.730056 4.297452 4.297446 4.730046 17 O 6.097455 5.295283 4.220863 4.220857 5.295276 18 H 4.920766 4.222018 2.773181 2.143110 3.453745 19 H 4.601975 3.453745 2.143110 2.773180 4.222018 6 7 8 9 10 6 C 0.000000 7 H 4.878665 0.000000 8 H 2.184217 4.766467 0.000000 9 H 3.441804 2.439162 2.493087 0.000000 10 C 4.218155 1.079997 4.573334 2.638054 0.000000 11 C 3.674788 4.020857 5.305101 4.658580 2.940917 12 H 2.129648 5.614265 4.305523 5.013074 4.658580 13 H 1.089177 5.937741 2.457981 4.305523 5.305101 14 H 4.045107 5.100754 5.937740 5.614265 4.020857 15 S 5.015460 4.127808 5.859850 4.845385 3.560993 16 O 5.092214 5.008166 5.758998 5.159142 4.548851 17 O 6.097451 4.349737 7.005676 5.675150 3.820754 18 H 4.601975 3.722405 6.004666 4.926293 2.700203 19 H 4.920766 1.799456 5.562304 3.719224 1.081192 11 12 13 14 15 11 C 0.000000 12 H 2.638054 0.000000 13 H 4.573334 2.493087 0.000000 14 H 1.079997 2.439162 4.766466 0.000000 15 S 3.560993 4.845388 5.859851 4.127808 0.000000 16 O 4.548837 5.159125 5.758991 5.008145 1.404882 17 O 3.820741 5.675138 7.005671 4.349718 1.406191 18 H 1.081192 3.719224 5.562304 1.799456 3.507491 19 H 2.700202 4.926293 6.004666 3.722405 3.507493 16 17 18 19 16 O 0.000000 17 O 2.632035 0.000000 18 H 4.724235 3.381287 0.000000 19 H 4.724246 3.381300 2.081704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356717 0.5775742 0.5536356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2843703226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 0.000000 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) = -0.130618140051E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-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 -0.000001375 0.000003293 0.000003179 2 6 0.000060888 -0.000005227 -0.000064858 3 6 0.000116134 0.000003620 -0.000142607 4 6 0.000116128 -0.000003631 -0.000142581 5 6 0.000060886 0.000005227 -0.000064841 6 6 -0.000001368 -0.000003288 0.000003166 7 1 0.000014274 -0.000000331 -0.000017891 8 1 -0.000005987 -0.000000753 0.000003498 9 1 0.000005279 -0.000000555 -0.000005988 10 6 0.000170152 -0.000004746 -0.000205237 11 6 0.000170155 0.000004740 -0.000205245 12 1 0.000005278 0.000000556 -0.000005981 13 1 -0.000005987 0.000000755 0.000003502 14 1 0.000014260 0.000000332 -0.000017891 15 16 -0.000323339 0.000000041 0.000560894 16 8 -0.000505095 -0.000000028 0.000276313 17 8 0.000071422 -0.000000016 0.000063546 18 1 0.000019151 -0.000000056 -0.000020494 19 1 0.000019144 0.000000069 -0.000020485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560894 RMS 0.000131682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011280418 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70285 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868587 0.729151 0.530445 2 6 0 1.950794 1.416398 -0.175925 3 6 0 0.912227 0.743998 -0.975688 4 6 0 0.912224 -0.743992 -0.975690 5 6 0 1.950788 -1.416398 -0.175929 6 6 0 2.868585 -0.729157 0.530442 7 1 0 0.006437 2.550317 -1.672967 8 1 0 3.635203 1.228979 1.121010 9 1 0 1.940083 2.506525 -0.186645 10 6 0 0.014621 1.470415 -1.662622 11 6 0 0.014615 -1.470403 -1.662626 12 1 0 1.940074 -2.506525 -0.186654 13 1 0 3.635198 -1.228990 1.121006 14 1 0 0.006426 -2.550305 -1.672974 15 16 0 -2.090272 0.000007 0.834342 16 8 0 -1.898443 -0.000018 2.226123 17 8 0 -3.151857 -0.000007 -0.087871 18 1 0 -0.769297 -1.040619 -2.270691 19 1 0 -0.769292 1.040636 -2.270688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.469008 1.473216 0.000000 4 C 2.875057 2.526962 1.487990 0.000000 5 C 2.438176 2.832796 2.526962 1.473216 0.000000 6 C 1.458308 2.438176 2.875057 2.469008 1.346704 7 H 4.045192 2.703226 2.137625 3.486992 4.664382 8 H 1.089171 2.134104 3.470727 3.962749 3.393718 9 H 2.129647 1.090232 2.187596 3.499278 3.922953 10 C 3.674798 2.441711 1.343598 2.486195 3.780568 11 C 4.218146 3.780567 2.486195 1.343598 2.441711 12 H 3.441797 3.922953 3.499278 2.187596 1.090232 13 H 2.184209 3.393718 3.962749 3.470727 2.134104 14 H 4.878715 4.664382 3.486992 2.137625 2.703226 15 S 5.021383 4.399661 3.583954 3.583954 4.399661 16 O 5.111906 4.753177 4.324929 4.324922 4.753164 17 O 6.095879 5.296320 4.225937 4.225931 5.296311 18 H 4.920635 4.221833 2.772979 2.143018 3.453708 19 H 4.601906 3.453708 2.143018 2.772979 4.221833 6 7 8 9 10 6 C 0.000000 7 H 4.878714 0.000000 8 H 2.184209 4.766569 0.000000 9 H 3.441797 2.439274 2.493094 0.000000 10 C 4.218146 1.079983 4.573348 2.638074 0.000000 11 C 3.674798 4.020741 5.305087 4.658530 2.940818 12 H 2.129647 5.614244 4.305512 5.013050 4.658530 13 H 1.089171 5.937790 2.457969 4.305512 5.305087 14 H 4.045192 5.100622 5.937790 5.614244 4.020741 15 S 5.021383 4.145704 5.862901 4.854772 3.581550 16 O 5.111901 5.033455 5.775200 5.180588 4.576497 17 O 6.095875 4.357924 7.002570 5.676295 3.829956 18 H 4.601906 3.722077 6.004525 4.926075 2.699920 19 H 4.920635 1.799489 5.562254 3.719245 1.081191 11 12 13 14 15 11 C 0.000000 12 H 2.638075 0.000000 13 H 4.573348 2.493094 0.000000 14 H 1.079983 2.439275 4.766570 0.000000 15 S 3.581551 4.854773 5.862902 4.145705 0.000000 16 O 4.576483 5.180568 5.775192 5.033433 1.404939 17 O 3.829943 5.676280 7.002564 4.357904 1.406216 18 H 1.081191 3.719245 5.562254 1.799489 3.531162 19 H 2.699920 4.926075 6.004526 3.722077 3.531162 16 17 18 19 16 O 0.000000 17 O 2.631657 0.000000 18 H 4.751753 3.394727 0.000000 19 H 4.751763 3.394738 2.081255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293661 0.5755868 0.5508675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328333363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 0.000000 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) = -0.131178832474E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000610 0.000003105 0.000000147 2 6 0.000058152 -0.000004948 -0.000061884 3 6 0.000108971 0.000003458 -0.000133034 4 6 0.000108974 -0.000003445 -0.000133053 5 6 0.000058151 0.000004950 -0.000061896 6 6 0.000000604 -0.000003107 0.000000161 7 1 0.000013295 -0.000000311 -0.000016564 8 1 -0.000005403 -0.000000712 0.000002910 9 1 0.000005035 -0.000000529 -0.000005692 10 6 0.000158786 -0.000004433 -0.000190181 11 6 0.000158772 0.000004440 -0.000190162 12 1 0.000005037 0.000000529 -0.000005700 13 1 -0.000005403 0.000000711 0.000002906 14 1 0.000013308 0.000000310 -0.000016562 15 16 -0.000307013 0.000000042 0.000532685 16 8 -0.000485558 -0.000000031 0.000254778 17 8 0.000077956 -0.000000014 0.000058982 18 1 0.000017859 -0.000000086 -0.000018915 19 1 0.000017868 0.000000073 -0.000018925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532685 RMS 0.000124756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012375999 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94715 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868877 0.729150 0.530541 2 6 0 1.953523 1.416389 -0.178998 3 6 0 0.917496 0.743985 -0.982053 4 6 0 0.917493 -0.743978 -0.982055 5 6 0 1.953519 -1.416389 -0.179004 6 6 0 2.868874 -0.729156 0.530538 7 1 0 0.013949 2.550253 -1.682423 8 1 0 3.633547 1.228972 1.123617 9 1 0 1.942998 2.506513 -0.189961 10 6 0 0.022094 1.470367 -1.671875 11 6 0 0.022087 -1.470355 -1.671878 12 1 0 1.942991 -2.506513 -0.189973 13 1 0 3.633543 -1.228983 1.123611 14 1 0 0.013938 -2.550241 -1.682429 15 16 0 -2.095523 0.000008 0.843650 16 8 0 -1.915828 -0.000019 2.237107 17 8 0 -3.149883 -0.000007 -0.086854 18 1 0 -0.760152 -1.040403 -2.281974 19 1 0 -0.760145 1.040420 -2.281974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346705 0.000000 3 C 2.469017 1.473220 0.000000 4 C 2.875057 2.526943 1.487963 0.000000 5 C 2.438170 2.832778 2.526943 1.473220 0.000000 6 C 1.458307 2.438170 2.875057 2.469017 1.346705 7 H 4.045274 2.703310 2.137644 3.486957 4.664381 8 H 1.089165 2.134107 3.470733 3.962744 3.393708 9 H 2.129646 1.090230 2.187594 3.499252 3.922931 10 C 3.674807 2.441723 1.343589 2.486145 3.780532 11 C 4.218137 3.780532 2.486145 1.343589 2.441723 12 H 3.441791 3.922931 3.499252 2.187594 1.090230 13 H 2.184201 3.393708 3.962744 3.470733 2.134107 14 H 4.878762 4.664381 3.486957 2.137644 2.703309 15 S 5.027419 4.409843 3.600691 3.600691 4.409846 16 O 5.132002 4.776573 4.352499 4.352492 4.776561 17 O 6.094121 5.297114 4.230659 4.230653 5.297107 18 H 4.920509 4.221655 2.772785 2.142930 3.453673 19 H 4.601840 3.453673 2.142930 2.772785 4.221654 6 7 8 9 10 6 C 0.000000 7 H 4.878762 0.000000 8 H 2.184201 4.766669 0.000000 9 H 3.441791 2.439382 2.493101 0.000000 10 C 4.218138 1.079968 4.573362 2.638094 0.000000 11 C 3.674807 4.020630 5.305073 4.658482 2.940722 12 H 2.129646 5.614223 4.305502 5.013026 4.658482 13 H 1.089165 5.937838 2.457956 4.305502 5.305073 14 H 4.045273 5.100494 5.937838 5.614223 4.020630 15 S 5.027421 4.163492 5.866087 4.864213 3.601961 16 O 5.131997 5.058719 5.791877 5.202297 4.604097 17 O 6.094118 4.365719 6.999325 5.677210 3.838715 18 H 4.601840 3.721761 6.004391 4.925866 2.699648 19 H 4.920509 1.799522 5.562206 3.719265 1.081191 11 12 13 14 15 11 C 0.000000 12 H 2.638093 0.000000 13 H 4.573361 2.493101 0.000000 14 H 1.079968 2.439382 4.766669 0.000000 15 S 3.601960 4.864218 5.866089 4.163492 0.000000 16 O 4.604081 5.202279 5.791869 5.058694 1.404995 17 O 3.838700 5.677197 6.999320 4.365698 1.406241 18 H 1.081191 3.719265 5.562206 1.799522 3.554602 19 H 2.699648 4.925865 6.004390 3.721761 3.554605 16 17 18 19 16 O 0.000000 17 O 2.631290 0.000000 18 H 4.779130 3.407608 0.000000 19 H 4.779143 3.407622 2.080823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232751 0.5735789 0.5481197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846630068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 0.000049 0.000000 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) = -0.131707564731E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002619 0.000002928 -0.000002725 2 6 0.000055471 -0.000004650 -0.000058937 3 6 0.000101870 0.000003249 -0.000123629 4 6 0.000101862 -0.000003257 -0.000123604 5 6 0.000055470 0.000004651 -0.000058925 6 6 0.000002625 -0.000002926 -0.000002738 7 1 0.000012361 -0.000000288 -0.000015270 8 1 -0.000004808 -0.000000667 0.000002343 9 1 0.000004796 -0.000000497 -0.000005408 10 6 0.000147484 -0.000004128 -0.000175370 11 6 0.000147486 0.000004122 -0.000175375 12 1 0.000004794 0.000000497 -0.000005401 13 1 -0.000004809 0.000000666 0.000002346 14 1 0.000012348 0.000000289 -0.000015271 15 16 -0.000291098 0.000000045 0.000504677 16 8 -0.000465982 -0.000000034 0.000233241 17 8 0.000084364 -0.000000013 0.000054802 18 1 0.000016577 -0.000000090 -0.000017383 19 1 0.000016570 0.000000103 -0.000017374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504677 RMS 0.000117932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013656887 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19145 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869279 0.729149 0.530485 2 6 0 1.956291 1.416379 -0.182107 3 6 0 0.922723 0.743971 -0.988327 4 6 0 0.922720 -0.743965 -0.988330 5 6 0 1.956286 -1.416379 -0.182112 6 6 0 2.869276 -0.729156 0.530482 7 1 0 0.021347 2.550192 -1.691667 8 1 0 3.632067 1.228966 1.125973 9 1 0 1.945950 2.506501 -0.193308 10 6 0 0.029455 1.470322 -1.680926 11 6 0 0.029448 -1.470309 -1.680930 12 1 0 1.945940 -2.506501 -0.193316 13 1 0 3.632063 -1.228977 1.125968 14 1 0 0.021335 -2.550180 -1.691673 15 16 0 -2.100763 0.000009 0.852980 16 8 0 -1.933530 -0.000020 2.248043 17 8 0 -3.147600 -0.000008 -0.086018 18 1 0 -0.751172 -1.040196 -2.292984 19 1 0 -0.751167 1.040213 -2.292982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.469026 1.473223 0.000000 4 C 2.875057 2.526925 1.487936 0.000000 5 C 2.438164 2.832759 2.526925 1.473223 0.000000 6 C 1.458305 2.438164 2.875057 2.469026 1.346707 7 H 4.045352 2.703389 2.137662 3.486922 4.664380 8 H 1.089159 2.134109 3.470739 3.962738 3.393697 9 H 2.129645 1.090228 2.187592 3.499226 3.922910 10 C 3.674816 2.441734 1.343579 2.486097 3.780498 11 C 4.218129 3.780498 2.486097 1.343579 2.441734 12 H 3.441784 3.922910 3.499226 2.187592 1.090228 13 H 2.184193 3.393697 3.962738 3.470739 2.134109 14 H 4.878809 4.664380 3.486922 2.137662 2.703389 15 S 5.033584 4.420091 3.617369 3.617370 4.420092 16 O 5.152540 4.800263 4.380160 4.380151 4.800249 17 O 6.092173 5.297650 4.234997 4.234990 5.297640 18 H 4.920389 4.221483 2.772599 2.142846 3.453639 19 H 4.601777 3.453639 2.142846 2.772599 4.221483 6 7 8 9 10 6 C 0.000000 7 H 4.878808 0.000000 8 H 2.184193 4.766764 0.000000 9 H 3.441784 2.439485 2.493108 0.000000 10 C 4.218129 1.079955 4.573374 2.638111 0.000000 11 C 3.674816 4.020524 5.305059 4.658435 2.940631 12 H 2.129645 5.614202 4.305492 5.013002 4.658435 13 H 1.089159 5.937883 2.457943 4.305492 5.305059 14 H 4.045352 5.100372 5.937883 5.614202 4.020524 15 S 5.033585 4.181149 5.869430 4.873716 3.622199 16 O 5.152533 5.083940 5.809072 5.224290 4.631632 17 O 6.092169 4.373083 6.995941 5.677882 3.846983 18 H 4.601777 3.721459 6.004261 4.925664 2.699387 19 H 4.920389 1.799554 5.562160 3.719284 1.081192 11 12 13 14 15 11 C 0.000000 12 H 2.638111 0.000000 13 H 4.573374 2.493108 0.000000 14 H 1.079955 2.439485 4.766764 0.000000 15 S 3.622200 4.873719 5.869431 4.181151 0.000000 16 O 4.631615 5.224267 5.809062 5.083914 1.405052 17 O 3.846968 5.677867 6.995934 4.373060 1.406266 18 H 1.081192 3.719284 5.562160 1.799554 3.577780 19 H 2.699387 4.925664 6.004261 3.721459 3.577780 16 17 18 19 16 O 0.000000 17 O 2.630933 0.000000 18 H 4.806336 3.419877 0.000000 19 H 4.806348 3.419889 2.080409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174069 0.5715504 0.5453932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400369968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000047 0.000000 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) = -0.132204863439E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004685 0.000002732 -0.000005476 2 6 0.000052832 -0.000004334 -0.000055985 3 6 0.000094853 0.000003051 -0.000114339 4 6 0.000094858 -0.000003040 -0.000114359 5 6 0.000052830 0.000004333 -0.000055994 6 6 0.000004678 -0.000002734 -0.000005462 7 1 0.000011409 -0.000000267 -0.000014005 8 1 -0.000004205 -0.000000619 0.000001812 9 1 0.000004559 -0.000000464 -0.000005115 10 6 0.000136331 -0.000003795 -0.000160892 11 6 0.000136315 0.000003803 -0.000160874 12 1 0.000004561 0.000000463 -0.000005121 13 1 -0.000004205 0.000000620 0.000001810 14 1 0.000011421 0.000000266 -0.000014001 15 16 -0.000275691 0.000000046 0.000476980 16 8 -0.000446434 -0.000000036 0.000211705 17 8 0.000090626 -0.000000013 0.000051075 18 1 0.000015284 -0.000000113 -0.000015876 19 1 0.000015292 0.000000101 -0.000015886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476980 RMS 0.000111242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015170350 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43575 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869809 0.729149 0.530264 2 6 0 1.959102 1.416370 -0.185250 3 6 0 0.927901 0.743958 -0.994500 4 6 0 0.927898 -0.743951 -0.994503 5 6 0 1.959097 -1.416370 -0.185256 6 6 0 2.869807 -0.729155 0.530261 7 1 0 0.028614 2.550134 -1.700679 8 1 0 3.630786 1.228959 1.128059 9 1 0 1.948940 2.506489 -0.196681 10 6 0 0.036689 1.470278 -1.689756 11 6 0 0.036681 -1.470266 -1.689759 12 1 0 1.948932 -2.506489 -0.196691 13 1 0 3.630783 -1.228970 1.128053 14 1 0 0.028602 -2.550122 -1.700684 15 16 0 -2.105992 0.000010 0.862328 16 8 0 -1.951569 -0.000022 2.258924 17 8 0 -3.144983 -0.000009 -0.085380 18 1 0 -0.742385 -1.039997 -2.303685 19 1 0 -0.742377 1.040014 -2.303686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346708 0.000000 3 C 2.469035 1.473227 0.000000 4 C 2.875057 2.526907 1.487909 0.000000 5 C 2.438158 2.832740 2.526907 1.473227 0.000000 6 C 1.458303 2.438158 2.875058 2.469035 1.346708 7 H 4.045428 2.703466 2.137681 3.486889 4.664378 8 H 1.089153 2.134111 3.470745 3.962732 3.393686 9 H 2.129645 1.090226 2.187590 3.499201 3.922888 10 C 3.674825 2.441745 1.343571 2.486050 3.780465 11 C 4.218121 3.780465 2.486050 1.343571 2.441745 12 H 3.441777 3.922888 3.499201 2.187590 1.090226 13 H 2.184184 3.393686 3.962732 3.470745 2.134111 14 H 4.878853 4.664378 3.486889 2.137680 2.703466 15 S 5.039892 4.430405 3.633976 3.633977 4.430408 16 O 5.173552 4.824262 4.407905 4.407896 4.824248 17 O 6.090026 5.297904 4.238912 4.238905 5.297895 18 H 4.920273 4.221319 2.772421 2.142766 3.453607 19 H 4.601717 3.453607 2.142766 2.772420 4.221319 6 7 8 9 10 6 C 0.000000 7 H 4.878853 0.000000 8 H 2.184184 4.766855 0.000000 9 H 3.441777 2.439583 2.493115 0.000000 10 C 4.218121 1.079941 4.573385 2.638126 0.000000 11 C 3.674825 4.020423 5.305045 4.658389 2.940544 12 H 2.129645 5.614181 4.305481 5.012977 4.658389 13 H 1.089153 5.937927 2.457930 4.305481 5.305045 14 H 4.045428 5.100256 5.937926 5.614181 4.020423 15 S 5.039894 4.198653 5.872951 4.883278 3.642239 16 O 5.173546 5.109098 5.826829 5.246576 4.659080 17 O 6.090022 4.379970 6.992413 5.678289 3.854712 18 H 4.601717 3.721169 6.004136 4.925470 2.699138 19 H 4.920273 1.799585 5.562116 3.719302 1.081194 11 12 13 14 15 11 C 0.000000 12 H 2.638126 0.000000 13 H 4.573385 2.493115 0.000000 14 H 1.079941 2.439583 4.766854 0.000000 15 S 3.642239 4.883284 5.872954 4.198655 0.000000 16 O 4.659061 5.246554 5.826820 5.109069 1.405107 17 O 3.854695 5.678275 6.992408 4.379947 1.406291 18 H 1.081194 3.719301 5.562116 1.799585 3.600650 19 H 2.699138 4.925469 6.004136 3.721169 3.600653 16 17 18 19 16 O 0.000000 17 O 2.630589 0.000000 18 H 4.833330 3.431462 0.000000 19 H 4.833346 3.431478 2.080011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117714 0.5695009 0.5426892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991596302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 0.000000 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) = -0.132671377670E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-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 0.000006776 0.000002512 -0.000008040 2 6 0.000050248 -0.000003990 -0.000053102 3 6 0.000088000 0.000002811 -0.000105281 4 6 0.000087992 -0.000002818 -0.000105256 5 6 0.000050246 0.000003992 -0.000053091 6 6 0.000006780 -0.000002511 -0.000008050 7 1 0.000010501 -0.000000242 -0.000012770 8 1 -0.000003595 -0.000000568 0.000001311 9 1 0.000004330 -0.000000429 -0.000004835 10 6 0.000125318 -0.000003464 -0.000146746 11 6 0.000125318 0.000003458 -0.000146749 12 1 0.000004328 0.000000429 -0.000004829 13 1 -0.000003595 0.000000567 0.000001313 14 1 0.000010486 0.000000243 -0.000012769 15 16 -0.000260880 0.000000051 0.000449684 16 8 -0.000426974 -0.000000037 0.000190204 17 8 0.000096707 -0.000000016 0.000047862 18 1 0.000014011 -0.000000107 -0.000014432 19 1 0.000014004 0.000000119 -0.000014423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449684 RMS 0.000104713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016958844 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68004 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870486 0.729147 0.529864 2 6 0 1.961962 1.416360 -0.188431 3 6 0 0.933024 0.743945 -1.000559 4 6 0 0.933020 -0.743938 -1.000561 5 6 0 1.961956 -1.416360 -0.188436 6 6 0 2.870483 -0.729154 0.529862 7 1 0 0.035734 2.550079 -1.709435 8 1 0 3.629733 1.228952 1.129848 9 1 0 1.951976 2.506476 -0.200086 10 6 0 0.043776 1.470238 -1.698340 11 6 0 0.043768 -1.470225 -1.698343 12 1 0 1.951965 -2.506476 -0.200094 13 1 0 3.629728 -1.228964 1.129843 14 1 0 0.035721 -2.550066 -1.709440 15 16 0 -2.111209 0.000011 0.871692 16 8 0 -1.969968 -0.000024 2.269738 17 8 0 -3.142008 -0.000009 -0.084956 18 1 0 -0.733816 -1.039806 -2.314044 19 1 0 -0.733809 1.039824 -2.314043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346709 0.000000 3 C 2.469043 1.473230 0.000000 4 C 2.875058 2.526888 1.487883 0.000000 5 C 2.438152 2.832721 2.526888 1.473230 0.000000 6 C 1.458301 2.438152 2.875058 2.469043 1.346709 7 H 4.045500 2.703539 2.137698 3.486857 4.664377 8 H 1.089147 2.134114 3.470750 3.962726 3.393675 9 H 2.129645 1.090224 2.187587 3.499175 3.922867 10 C 3.674833 2.441754 1.343563 2.486006 3.780433 11 C 4.218113 3.780433 2.486006 1.343563 2.441754 12 H 3.441770 3.922867 3.499175 2.187587 1.090224 13 H 2.184176 3.393675 3.962726 3.470750 2.134114 14 H 4.878895 4.664377 3.486857 2.137698 2.703539 15 S 5.046362 4.440792 3.650495 3.650497 4.440794 16 O 5.195078 4.848588 4.435729 4.435719 4.848572 17 O 6.087673 5.297860 4.242368 4.242360 5.297850 18 H 4.920163 4.221161 2.772249 2.142689 3.453576 19 H 4.601660 3.453576 2.142689 2.772249 4.221161 6 7 8 9 10 6 C 0.000000 7 H 4.878895 0.000000 8 H 2.184176 4.766941 0.000000 9 H 3.441770 2.439676 2.493122 0.000000 10 C 4.218113 1.079928 4.573396 2.638139 0.000000 11 C 3.674833 4.020327 5.305031 4.658345 2.940463 12 H 2.129645 5.614161 4.305471 5.012953 4.658345 13 H 1.089147 5.937968 2.457916 4.305471 5.305031 14 H 4.045500 5.100145 5.937968 5.614161 4.020327 15 S 5.046363 4.215973 5.876679 4.892908 3.662048 16 O 5.195071 5.134168 5.845201 5.269176 4.686414 17 O 6.087668 4.386334 6.988746 5.678415 3.861846 18 H 4.601660 3.720892 6.004016 4.925283 2.698900 19 H 4.920163 1.799616 5.562073 3.719318 1.081197 11 12 13 14 15 11 C 0.000000 12 H 2.638140 0.000000 13 H 4.573396 2.493122 0.000000 14 H 1.079928 2.439676 4.766941 0.000000 15 S 3.662049 4.892912 5.876681 4.215975 0.000000 16 O 4.686394 5.269149 5.845190 5.134137 1.405162 17 O 3.861829 5.678398 6.988739 4.386309 1.406315 18 H 1.081197 3.719318 5.562073 1.799616 3.623168 19 H 2.698900 4.925283 6.004016 3.720892 3.623169 16 17 18 19 16 O 0.000000 17 O 2.630259 0.000000 18 H 4.860069 3.442296 0.000000 19 H 4.860084 3.442311 2.079630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063802 0.5674300 0.5400090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622643894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.133107876574E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-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 0.000008907 0.000002283 -0.000010476 2 6 0.000047739 -0.000003631 -0.000050225 3 6 0.000081281 0.000002572 -0.000096399 4 6 0.000081282 -0.000002567 -0.000096409 5 6 0.000047731 0.000003629 -0.000050224 6 6 0.000008901 -0.000002285 -0.000010466 7 1 0.000009589 -0.000000219 -0.000011573 8 1 -0.000002977 -0.000000513 0.000000842 9 1 0.000004112 -0.000000391 -0.000004560 10 6 0.000114537 -0.000003111 -0.000133025 11 6 0.000114525 0.000003117 -0.000133012 12 1 0.000004112 0.000000390 -0.000004561 13 1 -0.000002977 0.000000515 0.000000842 14 1 0.000009595 0.000000219 -0.000011573 15 16 -0.000246741 0.000000057 0.000422861 16 8 -0.000407670 -0.000000036 0.000168773 17 8 0.000102576 -0.000000024 0.000045226 18 1 0.000012736 -0.000000115 -0.000013018 19 1 0.000012741 0.000000108 -0.000013025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422861 RMS 0.000098375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019079621 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92434 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871328 0.729146 0.529270 2 6 0 1.964876 1.416351 -0.191650 3 6 0 0.938081 0.743932 -1.006489 4 6 0 0.938078 -0.743925 -1.006491 5 6 0 1.964871 -1.416351 -0.191655 6 6 0 2.871325 -0.729153 0.529267 7 1 0 0.042685 2.550026 -1.717908 8 1 0 3.628937 1.228946 1.131313 9 1 0 1.955061 2.506464 -0.203521 10 6 0 0.050698 1.470199 -1.706650 11 6 0 0.050689 -1.470187 -1.706652 12 1 0 1.955051 -2.506464 -0.203529 13 1 0 3.628932 -1.228957 1.131308 14 1 0 0.042671 -2.550014 -1.717912 15 16 0 -2.116414 0.000013 0.881065 16 8 0 -1.988747 -0.000025 2.280469 17 8 0 -3.138649 -0.000011 -0.084763 18 1 0 -0.725500 -1.039624 -2.324017 19 1 0 -0.725492 1.039642 -2.324018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.469052 1.473234 0.000000 4 C 2.875058 2.526870 1.487857 0.000000 5 C 2.438146 2.832702 2.526870 1.473234 0.000000 6 C 1.458299 2.438146 2.875058 2.469052 1.346711 7 H 4.045570 2.703610 2.137716 3.486827 4.664375 8 H 1.089140 2.134115 3.470755 3.962720 3.393664 9 H 2.129644 1.090222 2.187584 3.499149 3.922845 10 C 3.674840 2.441762 1.343555 2.485963 3.780402 11 C 4.218105 3.780402 2.485963 1.343555 2.441762 12 H 3.441763 3.922845 3.499149 2.187584 1.090222 13 H 2.184167 3.393664 3.962720 3.470755 2.134115 14 H 4.878936 4.664375 3.486827 2.137716 2.703610 15 S 5.053015 4.451254 3.666908 3.666910 4.451258 16 O 5.217157 4.873257 4.463619 4.463608 4.873241 17 O 6.085107 5.297497 4.245322 4.245314 5.297486 18 H 4.920057 4.221010 2.772085 2.142616 3.453547 19 H 4.601605 3.453547 2.142616 2.772084 4.221010 6 7 8 9 10 6 C 0.000000 7 H 4.878936 0.000000 8 H 2.184167 4.767024 0.000000 9 H 3.441763 2.439764 2.493129 0.000000 10 C 4.218105 1.079915 4.573405 2.638151 0.000000 11 C 3.674840 4.020237 5.305018 4.658303 2.940386 12 H 2.129644 5.614141 4.305460 5.012928 4.658303 13 H 1.089140 5.938007 2.457903 4.305460 5.305018 14 H 4.045570 5.100040 5.938006 5.614141 4.020237 15 S 5.053017 4.233077 5.880642 4.902604 3.681588 16 O 5.217149 5.159118 5.864239 5.292100 4.713599 17 O 6.085102 4.392122 6.984940 5.678239 3.868329 18 H 4.601605 3.720627 6.003901 4.925104 2.698674 19 H 4.920057 1.799646 5.562032 3.719333 1.081200 11 12 13 14 15 11 C 0.000000 12 H 2.638151 0.000000 13 H 4.573405 2.493129 0.000000 14 H 1.079915 2.439764 4.767024 0.000000 15 S 3.681590 4.902611 5.880645 4.233080 0.000000 16 O 4.713577 5.292072 5.864228 5.159085 1.405215 17 O 3.868310 5.678221 6.984933 4.392094 1.406339 18 H 1.081200 3.719333 5.562032 1.799646 3.645276 19 H 2.698673 4.925104 6.003901 3.720627 3.645278 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 4.886497 3.452295 0.000000 19 H 4.886515 3.452313 2.079266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012469 0.5653373 0.5373541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296187822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000039 0.000000 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) = -0.133515245295E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011050 0.000002044 -0.000012721 2 6 0.000045324 -0.000003248 -0.000047447 3 6 0.000074759 0.000002308 -0.000087785 4 6 0.000074756 -0.000002306 -0.000087776 5 6 0.000045322 0.000003249 -0.000047442 6 6 0.000011050 -0.000002043 -0.000012722 7 1 0.000008711 -0.000000194 -0.000010411 8 1 -0.000002358 -0.000000456 0.000000412 9 1 0.000003897 -0.000000352 -0.000004284 10 6 0.000104003 -0.000002758 -0.000119735 11 6 0.000103994 0.000002756 -0.000119727 12 1 0.000003897 0.000000352 -0.000004283 13 1 -0.000002358 0.000000456 0.000000412 14 1 0.000008708 0.000000194 -0.000010409 15 16 -0.000233357 0.000000061 0.000396599 16 8 -0.000388578 -0.000000038 0.000147425 17 8 0.000108206 -0.000000027 0.000043233 18 1 0.000011486 -0.000000108 -0.000011671 19 1 0.000011487 0.000000110 -0.000011670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396599 RMS 0.000092258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021601931 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16863 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872359 0.729145 0.528463 2 6 0 1.967854 1.416341 -0.194909 3 6 0 0.943065 0.743919 -1.012273 4 6 0 0.943061 -0.743912 -1.012274 5 6 0 1.967848 -1.416341 -0.194913 6 6 0 2.872356 -0.729151 0.528460 7 1 0 0.049443 2.549977 -1.726065 8 1 0 3.628434 1.228939 1.132423 9 1 0 1.958204 2.506451 -0.206988 10 6 0 0.057430 1.470164 -1.714653 11 6 0 0.057421 -1.470151 -1.714654 12 1 0 1.958194 -2.506451 -0.206996 13 1 0 3.628429 -1.228950 1.132419 14 1 0 0.049428 -2.549964 -1.726068 15 16 0 -2.121605 0.000014 0.890440 16 8 0 -2.007930 -0.000028 2.291102 17 8 0 -3.134879 -0.000012 -0.084820 18 1 0 -0.717471 -1.039450 -2.333559 19 1 0 -0.717462 1.039468 -2.333561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875058 2.526852 1.487831 0.000000 5 C 2.438139 2.832682 2.526852 1.473237 0.000000 6 C 1.458296 2.438139 2.875058 2.469060 1.346712 7 H 4.045637 2.703677 2.137734 3.486797 4.664374 8 H 1.089133 2.134117 3.470759 3.962713 3.393652 9 H 2.129644 1.090220 2.187581 3.499123 3.922823 10 C 3.674847 2.441770 1.343547 2.485923 3.780373 11 C 4.218098 3.780373 2.485923 1.343547 2.441770 12 H 3.441756 3.922823 3.499123 2.187581 1.090220 13 H 2.184157 3.393652 3.962713 3.470759 2.134117 14 H 4.878975 4.664374 3.486797 2.137734 2.703677 15 S 5.059875 4.461798 3.683194 3.683195 4.461803 16 O 5.239829 4.898287 4.491561 4.491549 4.898268 17 O 6.082326 5.296798 4.247733 4.247724 5.296785 18 H 4.919957 4.220865 2.771927 2.142546 3.453519 19 H 4.601553 3.453519 2.142546 2.771927 4.220865 6 7 8 9 10 6 C 0.000000 7 H 4.878975 0.000000 8 H 2.184157 4.767103 0.000000 9 H 3.441756 2.439848 2.493136 0.000000 10 C 4.218098 1.079903 4.573412 2.638160 0.000000 11 C 3.674847 4.020152 5.305004 4.658262 2.940315 12 H 2.129644 5.614122 4.305449 5.012903 4.658262 13 H 1.089133 5.938043 2.457889 4.305449 5.305004 14 H 4.045637 5.099941 5.938043 5.614122 4.020152 15 S 5.059877 4.249924 5.884876 4.912374 3.700817 16 O 5.239820 5.183911 5.884004 5.315366 4.740596 17 O 6.082321 4.397276 6.981003 5.677744 3.874095 18 H 4.601553 3.720375 6.003791 4.924932 2.698458 19 H 4.919956 1.799676 5.561992 3.719347 1.081205 11 12 13 14 15 11 C 0.000000 12 H 2.638160 0.000000 13 H 4.573412 2.493136 0.000000 14 H 1.079903 2.439848 4.767103 0.000000 15 S 3.700818 4.912382 5.884879 4.249928 0.000000 16 O 4.740572 5.315336 5.883991 5.183874 1.405267 17 O 3.874074 5.677724 6.980996 4.397245 1.406363 18 H 1.081205 3.719347 5.561992 1.799676 3.666913 19 H 2.698458 4.924932 6.003791 3.720375 3.666914 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 4.912553 3.461376 0.000000 19 H 4.912572 3.461395 2.078918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963872 0.5632223 0.5347261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015286880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic_IRC.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000036 0.000000 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) = -0.133894479430E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-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 0.000013215 0.000001788 -0.000014813 2 6 0.000043007 -0.000002847 -0.000044719 3 6 0.000068452 0.000002024 -0.000079436 4 6 0.000068450 -0.000002022 -0.000079433 5 6 0.000043003 0.000002847 -0.000044717 6 6 0.000013213 -0.000001787 -0.000014810 7 1 0.000007856 -0.000000168 -0.000009292 8 1 -0.000001739 -0.000000396 0.000000014 9 1 0.000003693 -0.000000311 -0.000004017 10 6 0.000093759 -0.000002392 -0.000106920 11 6 0.000093748 0.000002393 -0.000106909 12 1 0.000003693 0.000000311 -0.000004017 13 1 -0.000001739 0.000000396 0.000000014 14 1 0.000007856 0.000000168 -0.000009292 15 16 -0.000220803 0.000000067 0.000370969 16 8 -0.000369751 -0.000000041 0.000126196 17 8 0.000113573 -0.000000029 0.000041929 18 1 0.000010255 -0.000000101 -0.000010373 19 1 0.000010257 0.000000100 -0.000010375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370969 RMS 0.000086391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024599595 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41292 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41292 2 -0.01735 -14.16863 3 -0.01731 -13.92434 4 -0.01727 -13.68004 5 -0.01722 -13.43575 6 -0.01717 -13.19145 7 -0.01712 -12.94715 8 -0.01706 -12.70285 9 -0.01700 -12.45854 10 -0.01694 -12.21424 11 -0.01688 -11.96994 12 -0.01681 -11.72564 13 -0.01673 -11.48133 14 -0.01666 -11.23703 15 -0.01658 -10.99272 16 -0.01650 -10.74842 17 -0.01641 -10.50411 18 -0.01632 -10.25981 19 -0.01623 -10.01550 20 -0.01614 -9.77119 21 -0.01604 -9.52689 22 -0.01593 -9.28258 23 -0.01583 -9.03828 24 -0.01572 -8.79397 25 -0.01560 -8.54967 26 -0.01548 -8.30536 27 -0.01536 -8.06106 28 -0.01523 -7.81676 29 -0.01510 -7.57245 30 -0.01495 -7.32815 31 -0.01480 -7.08385 32 -0.01464 -6.83954 33 -0.01447 -6.59524 34 -0.01429 -6.35094 35 -0.01409 -6.10663 36 -0.01388 -5.86233 37 -0.01366 -5.61803 38 -0.01341 -5.37372 39 -0.01315 -5.12943 40 -0.01286 -4.88514 41 -0.01255 -4.64085 42 -0.01221 -4.39658 43 -0.01184 -4.15231 44 -0.01143 -3.90805 45 -0.01098 -3.66380 46 -0.01049 -3.41956 47 -0.00995 -3.17532 48 -0.00935 -2.93108 49 -0.00869 -2.68684 50 -0.00797 -2.44259 51 -0.00718 -2.19834 52 -0.00634 -1.95408 53 -0.00543 -1.70982 54 -0.00448 -1.46555 55 -0.00351 -1.22127 56 -0.00254 -0.97700 57 -0.00162 -0.73273 58 -0.00082 -0.48848 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73274 64 -0.00647 0.97702 65 -0.01052 1.22130 66 -0.01535 1.46557 67 -0.02076 1.70985 68 -0.02654 1.95412 69 -0.03251 2.19839 70 -0.03853 2.44266 71 -0.04447 2.68694 72 -0.05023 2.93121 73 -0.05571 3.17548 74 -0.06082 3.41974 75 -0.06548 3.66398 76 -0.06964 3.90818 77 -0.07325 4.15232 78 -0.07630 4.39634 79 -0.07884 4.64021 80 -0.08093 4.88398 81 -0.08267 5.12782 82 -0.08414 5.37180 83 -0.08540 5.61585 84 -0.08648 5.85989 85 -0.08740 6.10387 86 -0.08822 6.34782 87 -0.08895 6.59179 88 -0.08963 6.83584 89 -0.09026 7.07998 90 -0.09087 7.32419 91 -0.09145 7.56844 92 -0.09202 7.81272 93 -0.09257 8.05701 94 -0.09310 8.30130 95 -0.09362 8.54560 96 -0.09413 8.78990 97 -0.09462 9.03421 98 -0.09510 9.27851 99 -0.09556 9.52281 100 -0.09601 9.76712 101 -0.09645 10.01142 102 -0.09687 10.25573 103 -0.09728 10.50003 104 -0.09768 10.74434 105 -0.09807 10.98864 106 -0.09845 11.23294 107 -0.09881 11.47725 108 -0.09916 11.72155 109 -0.09950 11.96586 110 -0.09983 12.21016 111 -0.10014 12.45447 112 -0.10045 12.69877 113 -0.10075 12.94308 114 -0.10103 13.18738 115 -0.10130 13.43169 116 -0.10157 13.67599 117 -0.10182 13.92030 118 -0.10207 14.16460 119 -0.10230 14.40891 120 -0.10252 14.65321 121 -0.10274 14.89752 122 -0.10295 15.14182 123 -0.10314 15.38612 124 -0.10333 15.63043 125 -0.10351 15.87473 126 -0.10369 16.11904 127 -0.10385 16.36334 128 -0.10400 16.60764 129 -0.10415 16.85195 130 -0.10429 17.09625 131 -0.10442 17.34056 132 -0.10455 17.58486 133 -0.10467 17.82917 134 -0.10478 18.07347 135 -0.10488 18.31778 136 -0.10498 18.56208 137 -0.10507 18.80639 138 -0.10515 19.05069 139 -0.10523 19.29500 140 -0.10529 19.53930 141 -0.10536 19.78361 142 -0.10541 20.02792 143 -0.10547 20.27222 144 -0.10551 20.51653 145 -0.10555 20.76084 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872359 0.729145 0.528463 2 6 0 1.967854 1.416341 -0.194909 3 6 0 0.943065 0.743919 -1.012273 4 6 0 0.943061 -0.743912 -1.012274 5 6 0 1.967848 -1.416341 -0.194913 6 6 0 2.872356 -0.729151 0.528460 7 1 0 0.049443 2.549977 -1.726065 8 1 0 3.628434 1.228939 1.132423 9 1 0 1.958204 2.506451 -0.206988 10 6 0 0.057430 1.470164 -1.714653 11 6 0 0.057421 -1.470151 -1.714654 12 1 0 1.958194 -2.506451 -0.206996 13 1 0 3.628429 -1.228950 1.132419 14 1 0 0.049428 -2.549964 -1.726068 15 16 0 -2.121605 0.000014 0.890440 16 8 0 -2.007930 -0.000028 2.291102 17 8 0 -3.134879 -0.000012 -0.084820 18 1 0 -0.717471 -1.039450 -2.333559 19 1 0 -0.717462 1.039468 -2.333561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875058 2.526852 1.487831 0.000000 5 C 2.438139 2.832682 2.526852 1.473237 0.000000 6 C 1.458296 2.438139 2.875058 2.469060 1.346712 7 H 4.045637 2.703677 2.137734 3.486797 4.664374 8 H 1.089133 2.134117 3.470759 3.962713 3.393652 9 H 2.129644 1.090220 2.187581 3.499123 3.922823 10 C 3.674847 2.441770 1.343547 2.485923 3.780373 11 C 4.218098 3.780373 2.485923 1.343547 2.441770 12 H 3.441756 3.922823 3.499123 2.187581 1.090220 13 H 2.184157 3.393652 3.962713 3.470759 2.134117 14 H 4.878975 4.664374 3.486797 2.137734 2.703677 15 S 5.059875 4.461798 3.683194 3.683195 4.461803 16 O 5.239829 4.898287 4.491561 4.491549 4.898268 17 O 6.082326 5.296798 4.247733 4.247724 5.296785 18 H 4.919957 4.220865 2.771927 2.142546 3.453519 19 H 4.601553 3.453519 2.142546 2.771927 4.220865 6 7 8 9 10 6 C 0.000000 7 H 4.878975 0.000000 8 H 2.184157 4.767103 0.000000 9 H 3.441756 2.439848 2.493136 0.000000 10 C 4.218098 1.079903 4.573412 2.638160 0.000000 11 C 3.674847 4.020152 5.305004 4.658262 2.940315 12 H 2.129644 5.614122 4.305449 5.012903 4.658262 13 H 1.089133 5.938043 2.457889 4.305449 5.305004 14 H 4.045637 5.099941 5.938043 5.614122 4.020152 15 S 5.059877 4.249924 5.884876 4.912374 3.700817 16 O 5.239820 5.183911 5.884004 5.315366 4.740596 17 O 6.082321 4.397276 6.981003 5.677744 3.874095 18 H 4.601553 3.720375 6.003791 4.924932 2.698458 19 H 4.919956 1.799676 5.561992 3.719347 1.081205 11 12 13 14 15 11 C 0.000000 12 H 2.638160 0.000000 13 H 4.573412 2.493136 0.000000 14 H 1.079903 2.439848 4.767103 0.000000 15 S 3.700818 4.912382 5.884879 4.249928 0.000000 16 O 4.740572 5.315336 5.883991 5.183874 1.405267 17 O 3.874074 5.677724 6.980996 4.397245 1.406363 18 H 1.081205 3.719347 5.561992 1.799676 3.666913 19 H 2.698458 4.924932 6.003791 3.720375 3.666914 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 4.912553 3.461376 0.000000 19 H 4.912572 3.461395 2.078918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963872 0.5632223 0.5347261 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174329 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.946356 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174328 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133032 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841572 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851642 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.369079 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.369078 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847566 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851642 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841572 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567730 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576386 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836006 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.836006 Mulliken charges: 1 1 C -0.133031 2 C -0.174329 3 C 0.053645 4 C 0.053644 5 C -0.174328 6 C -0.133032 7 H 0.158428 8 H 0.148358 9 H 0.152434 10 C -0.369079 11 C -0.369078 12 H 0.152434 13 H 0.148358 14 H 0.158428 15 S 1.143274 16 O -0.567730 17 O -0.576386 18 H 0.163994 19 H 0.163994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015327 2 C -0.021895 3 C 0.053645 4 C 0.053644 5 C -0.021894 6 C 0.015327 10 C -0.046657 11 C -0.046656 15 S 1.143274 16 O -0.567730 17 O -0.576386 APT charges: 1 1 C -0.133031 2 C -0.174329 3 C 0.053645 4 C 0.053644 5 C -0.174328 6 C -0.133032 7 H 0.158428 8 H 0.148358 9 H 0.152434 10 C -0.369079 11 C -0.369078 12 H 0.152434 13 H 0.148358 14 H 0.158428 15 S 1.143274 16 O -0.567730 17 O -0.576386 18 H 0.163994 19 H 0.163994 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015327 2 C -0.021895 3 C 0.053645 4 C 0.053644 5 C -0.021894 6 C 0.015327 10 C -0.046657 11 C -0.046656 15 S 1.143274 16 O -0.567730 17 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4965 Y= 0.0001 Z= -0.6505 Tot= 2.5798 N-N= 3.206015286880D+02 E-N=-5.697957764815D+02 KE=-3.403485717529D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.000 70.631 51.868 0.000 77.915 This type of calculation cannot be archived. I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 11 minutes 51.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 13:54:35 2018.