Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7424. 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 11-Mar-2017 ****************************************** %chk=H:\Transition part 3\ReactantsEndoIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.51552 -1.17102 -0.23107 C 1.4277 -1.40193 0.5414 C 0.48955 -0.33512 0.88066 C 0.76271 0.9986 0.35232 C 1.93589 1.17361 -0.49832 C 2.77861 0.14895 -0.76678 H -1.24516 0.12971 2.08533 H 3.21953 -1.96634 -0.4764 H 1.21467 -2.39383 0.93888 C -0.67853 -0.6204 1.54614 C -0.12931 2.02198 0.52456 H 2.11004 2.17177 -0.90115 H 3.66169 0.27905 -1.38855 H -0.05786 2.94967 -0.03021 O -1.76723 1.13225 -0.44918 S -2.06541 -0.27962 -0.28937 O -1.81681 -1.38217 -1.1587 H -0.88667 2.04211 1.30059 H -0.91023 -1.62687 1.87106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515521 -1.171024 -0.231065 2 6 0 1.427696 -1.401930 0.541403 3 6 0 0.489549 -0.335118 0.880656 4 6 0 0.762710 0.998598 0.352324 5 6 0 1.935890 1.173613 -0.498323 6 6 0 2.778613 0.148951 -0.766780 7 1 0 -1.245157 0.129714 2.085327 8 1 0 3.219534 -1.966338 -0.476398 9 1 0 1.214670 -2.393826 0.938884 10 6 0 -0.678532 -0.620399 1.546135 11 6 0 -0.129305 2.021976 0.524560 12 1 0 2.110045 2.171766 -0.901152 13 1 0 3.661689 0.279047 -1.388551 14 1 0 -0.057860 2.949673 -0.030209 15 8 0 -1.767234 1.132253 -0.449184 16 16 0 -2.065407 -0.279623 -0.289373 17 8 0 -1.816811 -1.382167 -1.158696 18 1 0 -0.886674 2.042115 1.300585 19 1 0 -0.910227 -1.626871 1.871061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457483 1.460582 0.000000 4 C 2.849552 2.498098 1.460325 0.000000 5 C 2.429963 2.823599 2.503948 1.459651 0.000000 6 C 1.448635 2.437530 2.861500 2.457267 1.353582 7 H 4.604377 3.445835 2.162523 2.791019 4.228952 8 H 1.090113 2.136623 3.457643 3.938732 3.392273 9 H 2.134535 1.089600 2.183454 3.472299 3.913099 10 C 3.696431 2.460990 1.374286 2.474574 3.772730 11 C 4.214418 3.761339 2.462859 1.368451 2.455818 12 H 3.433318 3.913805 3.476394 2.182392 1.090372 13 H 2.180867 3.397224 3.948287 3.457236 2.138022 14 H 4.862384 4.633580 3.452417 2.150898 2.710823 15 O 4.867715 4.196537 3.002453 2.657235 3.703681 16 S 4.667215 3.761852 2.810667 3.169206 4.262151 17 O 4.435559 3.662998 3.251856 3.821669 4.588123 18 H 4.923936 4.218307 2.778771 2.169930 3.457923 19 H 4.045056 2.698976 2.146835 3.463866 4.642960 6 7 8 9 10 6 C 0.000000 7 H 4.932100 0.000000 8 H 2.180179 5.557817 0.000000 9 H 3.438157 3.705851 2.491034 0.000000 10 C 4.230050 1.083726 4.593159 2.664209 0.000000 11 C 3.692123 2.694768 5.303139 4.634354 2.885725 12 H 2.134671 4.934209 4.305263 5.003205 4.643443 13 H 1.087818 6.013923 2.463590 4.306867 5.315910 14 H 4.053660 3.719857 5.925163 5.577764 3.951646 15 O 4.661810 2.775139 5.871104 4.822003 2.870254 16 S 4.886320 2.545499 5.550729 4.091134 2.325648 17 O 4.859613 3.624398 5.115814 3.822718 3.031844 18 H 4.614369 2.098001 6.007188 4.921793 2.681902 19 H 4.870245 1.801022 4.762429 2.443841 1.082703 11 12 13 14 15 11 C 0.000000 12 H 2.658906 0.000000 13 H 4.590145 2.495504 0.000000 14 H 1.083280 2.462416 4.776231 0.000000 15 O 2.102997 4.039574 5.575265 2.529924 0.000000 16 S 3.115820 4.880367 5.858322 3.811268 1.451840 17 O 4.155625 5.302543 5.729435 4.809598 2.613077 18 H 1.084541 3.720857 5.570230 1.811521 2.159844 19 H 3.966987 5.588994 5.929588 5.028530 3.705504 16 17 18 19 16 S 0.000000 17 O 1.425877 0.000000 18 H 3.050876 4.317282 0.000000 19 H 2.795889 3.171940 3.713146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575536 0.8108193 0.6889031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0662254987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540824870671E-02 A.U. after 22 cycles NFock= 21 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00812 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23312 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058288 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243017 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808432 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141911 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079276 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209054 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826666 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838212 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529638 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101473 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856481 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852583 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645482 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808443 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621936 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848862 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826400 Mulliken charges: 1 1 C -0.058288 2 C -0.243017 3 C 0.191568 4 C -0.141911 5 C -0.079276 6 C -0.209054 7 H 0.173334 8 H 0.142548 9 H 0.161788 10 C -0.529638 11 C -0.101473 12 H 0.143519 13 H 0.153604 14 H 0.147417 15 O -0.645482 16 S 1.191557 17 O -0.621936 18 H 0.151138 19 H 0.173600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084261 2 C -0.081229 3 C 0.191568 4 C -0.141911 5 C 0.064242 6 C -0.055450 10 C -0.182704 11 C 0.197083 15 O -0.645482 16 S 1.191557 17 O -0.621936 APT charges: 1 1 C -0.058288 2 C -0.243017 3 C 0.191568 4 C -0.141911 5 C -0.079276 6 C -0.209054 7 H 0.173334 8 H 0.142548 9 H 0.161788 10 C -0.529638 11 C -0.101473 12 H 0.143519 13 H 0.153604 14 H 0.147417 15 O -0.645482 16 S 1.191557 17 O -0.621936 18 H 0.151138 19 H 0.173600 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084261 2 C -0.081229 3 C 0.191568 4 C -0.141911 5 C 0.064242 6 C -0.055450 10 C -0.182704 11 C 0.197083 15 O -0.645482 16 S 1.191557 17 O -0.621936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3980 Z= 2.4962 Tot= 2.8937 N-N= 3.410662254987D+02 E-N=-6.107125196732D+02 KE=-3.438858625863D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.485 -5.275 124.273 -19.021 1.580 50.907 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000981 0.000001059 -0.000001502 2 6 -0.000002006 0.000002025 0.000002202 3 6 0.000019122 0.000003947 -0.000004126 4 6 0.000003601 -0.000002750 0.000003387 5 6 -0.000001368 0.000000442 0.000000271 6 6 0.000000007 -0.000001552 -0.000000072 7 1 0.000003319 0.000001305 0.000007220 8 1 -0.000000079 0.000000001 -0.000000003 9 1 0.000000175 -0.000000042 0.000000231 10 6 -0.000016989 -0.000003151 -0.000001489 11 6 -0.000008734 -0.000003396 -0.000005404 12 1 0.000000296 0.000000049 0.000000339 13 1 0.000000132 0.000000137 0.000000055 14 1 -0.000001366 -0.000001104 -0.000001376 15 8 0.000006988 0.000009488 0.000003276 16 16 -0.000007390 0.000000419 -0.000001745 17 8 -0.000000324 -0.000004586 -0.000006098 18 1 0.000001325 0.000000873 0.000000198 19 1 0.000002309 -0.000003163 0.000004635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019122 RMS 0.000004674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556552 -1.162992 -0.211367 2 6 0 1.469890 -1.393671 0.560499 3 6 0 0.531149 -0.325990 0.903971 4 6 0 0.805924 1.011847 0.374656 5 6 0 1.980095 1.183195 -0.479095 6 6 0 2.820341 0.158437 -0.747865 7 1 0 -1.205279 0.141213 2.102282 8 1 0 3.260838 -1.957684 -0.457713 9 1 0 1.256168 -2.385544 0.957878 10 6 0 -0.625489 -0.610696 1.579887 11 6 0 -0.070855 2.040191 0.556248 12 1 0 2.154212 2.181266 -0.882310 13 1 0 3.703118 0.286430 -1.370623 14 1 0 0.006879 2.972606 0.010829 15 8 0 -1.741579 1.136383 -0.436902 16 16 0 -2.028520 -0.271038 -0.276218 17 8 0 -1.777124 -1.375493 -1.139678 18 1 0 -0.847725 2.051320 1.312905 19 1 0 -0.860605 -1.616375 1.904077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352710 0.000000 3 C 2.459027 1.462584 0.000000 4 C 2.852727 2.502380 1.464747 0.000000 5 C 2.430756 2.825121 2.507979 1.461824 0.000000 6 C 1.450375 2.438149 2.864199 2.458911 1.352176 7 H 4.604921 3.448115 2.160882 2.790633 4.230348 8 H 1.090064 2.135968 3.459453 3.941771 3.392032 9 H 2.133722 1.089679 2.184107 3.476368 3.914699 10 C 3.693103 2.458214 1.369573 2.476725 3.774456 11 C 4.213418 3.763685 2.466198 1.363528 2.452096 12 H 3.434546 3.915377 3.480154 2.182977 1.090433 13 H 2.181584 3.396951 3.950978 3.459186 2.137245 14 H 4.863474 4.637555 3.457354 2.148353 2.708432 15 O 4.879746 4.208268 3.016914 2.676547 3.722208 16 S 4.671475 3.768193 2.819180 3.178601 4.269069 17 O 4.437079 3.665246 3.256698 3.829456 4.593468 18 H 4.923851 4.219647 2.778511 2.166880 3.458536 19 H 4.044457 2.699261 2.145294 3.467564 4.646147 6 7 8 9 10 6 C 0.000000 7 H 4.932469 0.000000 8 H 2.180869 5.559240 0.000000 9 H 3.439191 3.708488 2.491118 0.000000 10 C 4.228917 1.083707 4.590177 2.660379 0.000000 11 C 3.687916 2.698751 5.302009 4.637826 2.895281 12 H 2.133927 4.935158 4.305324 5.004851 4.645880 13 H 1.087890 6.014526 2.462734 4.306847 5.314807 14 H 4.051017 3.722940 5.925837 5.582777 3.962560 15 O 4.675916 2.779467 5.881994 4.830721 2.892296 16 S 4.890640 2.550478 5.554730 4.096743 2.351380 17 O 4.862422 3.624598 5.117136 3.823715 3.050772 18 H 4.613512 2.097491 6.007286 4.923228 2.684584 19 H 4.871562 1.801999 4.762441 2.442876 1.082483 11 12 13 14 15 11 C 0.000000 12 H 2.653352 0.000000 13 H 4.585999 2.495589 0.000000 14 H 1.083015 2.456615 4.773483 0.000000 15 O 2.143486 4.057999 5.589184 2.574739 0.000000 16 S 3.141214 4.886348 5.861755 3.840113 1.445333 17 O 4.177848 5.307747 5.731350 4.838625 2.608578 18 H 1.084519 3.721220 5.570128 1.809563 2.167467 19 H 3.976282 5.592420 5.930590 5.039411 3.719405 16 17 18 19 16 S 0.000000 17 O 1.424284 0.000000 18 H 3.051710 4.315321 0.000000 19 H 2.815607 3.187864 3.715055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487736 0.8074379 0.6867821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7005486617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.078752 0.017731 0.037941 Rot= 1.000000 -0.000026 -0.000017 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553457111744E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050029 -0.000013629 -0.000111892 2 6 -0.000063125 -0.000030267 0.000016604 3 6 0.000369550 0.000123382 0.000077703 4 6 0.000465164 -0.000011613 0.000174749 5 6 0.000114262 0.000090907 0.000046353 6 6 0.000066004 -0.000146426 -0.000079400 7 1 0.000075428 -0.000052040 0.000003191 8 1 -0.000004621 -0.000004989 -0.000012826 9 1 -0.000001869 -0.000008045 -0.000010211 10 6 0.000602575 0.000084894 0.001214310 11 6 0.000871593 0.000838793 0.000967977 12 1 0.000020327 -0.000000665 -0.000010144 13 1 -0.000004223 -0.000016183 -0.000018350 14 1 0.000207617 0.000091286 0.000212463 15 8 -0.001653961 -0.000075670 -0.000835412 16 16 -0.001148988 -0.000567538 -0.001538622 17 8 -0.000205721 -0.000372190 -0.000127240 18 1 0.000148505 0.000060797 -0.000109363 19 1 0.000091455 0.000009195 0.000140110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653961 RMS 0.000469118 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 = 0.000002782 at pt 18 Maximum DWI gradient std dev = 0.071593059 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.26568 # 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 2.556207 -1.164235 -0.212047 2 6 0 1.470566 -1.394432 0.559788 3 6 0 0.532201 -0.325671 0.907191 4 6 0 0.808558 1.015358 0.377285 5 6 0 1.983141 1.183538 -0.479234 6 6 0 2.820775 0.158178 -0.749033 7 1 0 -1.204640 0.143671 2.101579 8 1 0 3.260156 -1.958757 -0.459690 9 1 0 1.255935 -2.386362 0.956704 10 6 0 -0.614143 -0.609496 1.593866 11 6 0 -0.055078 2.048614 0.567812 12 1 0 2.157495 2.181412 -0.882952 13 1 0 3.702838 0.284225 -1.373311 14 1 0 0.031676 2.986508 0.033662 15 8 0 -1.757639 1.132540 -0.444233 16 16 0 -2.033675 -0.272261 -0.283508 17 8 0 -1.779089 -1.378873 -1.140903 18 1 0 -0.847781 2.052851 1.307270 19 1 0 -0.850626 -1.614169 1.919481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351791 0.000000 3 C 2.460180 1.464058 0.000000 4 C 2.855208 2.505723 1.468173 0.000000 5 C 2.431425 2.826346 2.510999 1.463405 0.000000 6 C 1.451594 2.438581 2.866140 2.460155 1.351215 7 H 4.605155 3.449581 2.159505 2.790340 4.231297 8 H 1.090017 2.135517 3.460790 3.944137 3.391926 9 H 2.133139 1.089740 2.184648 3.479593 3.915984 10 C 3.690553 2.455901 1.366084 2.478770 3.776057 11 C 4.213002 3.765929 2.469272 1.360068 2.449286 12 H 3.435467 3.916635 3.483053 2.183463 1.090477 13 H 2.182048 3.396734 3.952924 3.460636 2.136702 14 H 4.864390 4.641104 3.461807 2.146405 2.705916 15 O 4.892683 4.220776 3.032506 2.697034 3.741292 16 S 4.676296 3.774933 2.829194 3.189499 4.276970 17 O 4.438878 3.667813 3.262819 3.838380 4.599797 18 H 4.923931 4.221045 2.778809 2.164422 3.458529 19 H 4.043806 2.699070 2.144101 3.470688 4.648789 6 7 8 9 10 6 C 0.000000 7 H 4.932561 0.000000 8 H 2.181327 5.560099 0.000000 9 H 3.439904 3.710288 2.491168 0.000000 10 C 4.228139 1.083384 4.587787 2.657145 0.000000 11 C 3.684882 2.702359 5.301467 4.641013 2.903600 12 H 2.133389 4.935967 4.305347 5.006166 4.648202 13 H 1.087956 6.014812 2.462040 4.306778 5.314058 14 H 4.048596 3.726457 5.926392 5.587356 3.972728 15 O 4.690858 2.786545 5.893608 4.840137 2.914811 16 S 4.895679 2.559090 5.558773 4.102327 2.377674 17 O 4.865680 3.627923 5.118037 3.824442 3.070505 18 H 4.612642 2.098391 6.007519 4.924949 2.687902 19 H 4.872511 1.802356 4.762113 2.441479 1.082274 11 12 13 14 15 11 C 0.000000 12 H 2.649119 0.000000 13 H 4.582899 2.495567 0.000000 14 H 1.082815 2.451013 4.770674 0.000000 15 O 2.182232 4.076871 5.603538 2.620540 0.000000 16 S 3.166394 4.893440 5.865572 3.871156 1.440658 17 O 4.199951 5.314026 5.733362 4.869808 2.606340 18 H 1.084064 3.720925 5.569711 1.807551 2.177746 19 H 3.984455 5.595432 5.931308 5.049852 3.735536 16 17 18 19 16 S 0.000000 17 O 1.422860 0.000000 18 H 3.056643 4.317131 0.000000 19 H 2.837866 3.206767 3.717774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396223 0.8038030 0.6844669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3072262654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000392 0.000182 0.000272 Rot= 1.000000 -0.000031 -0.000033 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585122859559E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010760 -0.000095243 -0.000142034 2 6 0.000001999 -0.000061844 -0.000032803 3 6 0.000347828 0.000139410 0.000273059 4 6 0.000533005 0.000215170 0.000316078 5 6 0.000306240 0.000087145 0.000048920 6 6 0.000083712 -0.000131345 -0.000138842 7 1 0.000063136 -0.000022457 0.000004700 8 1 -0.000008891 -0.000010969 -0.000022866 9 1 -0.000003421 -0.000008957 -0.000014199 10 6 0.001197593 0.000186202 0.001784548 11 6 0.001665385 0.001153784 0.001448390 12 1 0.000035830 0.000000249 -0.000007858 13 1 -0.000005738 -0.000024876 -0.000028923 14 1 0.000288373 0.000115738 0.000298021 15 8 -0.002649672 -0.000390905 -0.001229713 16 16 -0.001772226 -0.000643116 -0.002447218 17 8 -0.000331801 -0.000592118 -0.000203280 18 1 0.000111712 0.000059031 -0.000097887 19 1 0.000126177 0.000025100 0.000191906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649672 RMS 0.000733731 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 = 0.000001790 at pt 14 Maximum DWI gradient std dev = 0.039875267 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 0.53132 # 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 2.555873 -1.165476 -0.212928 2 6 0 1.471213 -1.395034 0.559134 3 6 0 0.533633 -0.325079 0.910339 4 6 0 0.811617 1.018689 0.380060 5 6 0 1.986395 1.183905 -0.479066 6 6 0 2.821314 0.157741 -0.750240 7 1 0 -1.203040 0.146352 2.101863 8 1 0 3.259196 -1.960040 -0.462009 9 1 0 1.255549 -2.387033 0.955459 10 6 0 -0.602966 -0.607833 1.607699 11 6 0 -0.039771 2.056743 0.579294 12 1 0 2.161139 2.181563 -0.883245 13 1 0 3.702504 0.281900 -1.376235 14 1 0 0.056927 3.000177 0.057107 15 8 0 -1.773843 1.129148 -0.451358 16 16 0 -2.039005 -0.273695 -0.290949 17 8 0 -1.781111 -1.382556 -1.142211 18 1 0 -0.846668 2.055095 1.302723 19 1 0 -0.839967 -1.611406 1.935667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351023 0.000000 3 C 2.461188 1.465334 0.000000 4 C 2.857384 2.508624 1.471116 0.000000 5 C 2.432020 2.827401 2.513562 1.464752 0.000000 6 C 1.452608 2.438923 2.867773 2.461239 1.350421 7 H 4.605277 3.450726 2.158242 2.790057 4.232045 8 H 1.089971 2.135146 3.461955 3.946208 3.391858 9 H 2.132644 1.089792 2.185144 3.482399 3.917090 10 C 3.688348 2.453852 1.363128 2.480668 3.777526 11 C 4.212799 3.768056 2.472137 1.357244 2.446901 12 H 3.436249 3.917716 3.485537 2.183901 1.090513 13 H 2.182416 3.396530 3.954564 3.461886 2.136247 14 H 4.865215 4.644364 3.465917 2.144796 2.703549 15 O 4.905975 4.233554 3.048515 2.718098 3.760739 16 S 4.681267 3.781754 2.839753 3.201024 4.285304 17 O 4.440734 3.670469 3.269444 3.847795 4.606581 18 H 4.924080 4.222427 2.779285 2.162256 3.458322 19 H 4.043148 2.698743 2.143062 3.473477 4.651131 6 7 8 9 10 6 C 0.000000 7 H 4.932550 0.000000 8 H 2.181700 5.560745 0.000000 9 H 3.440481 3.711730 2.491213 0.000000 10 C 4.227490 1.083089 4.585679 2.654251 0.000000 11 C 3.682347 2.705735 5.301136 4.643975 2.911146 12 H 2.132927 4.936664 4.305351 5.007294 4.650355 13 H 1.088016 6.014972 2.461427 4.306690 5.313431 14 H 4.046367 3.729995 5.926868 5.591580 3.982151 15 O 4.706212 2.794753 5.905479 4.849730 2.937307 16 S 4.900998 2.569207 5.562729 4.107775 2.403897 17 O 4.869135 3.632594 5.118678 3.824984 3.090344 18 H 4.611801 2.099744 6.007804 4.926704 2.691391 19 H 4.873291 1.802542 4.761674 2.439999 1.082078 11 12 13 14 15 11 C 0.000000 12 H 2.645488 0.000000 13 H 4.580260 2.495509 0.000000 14 H 1.082635 2.445833 4.767990 0.000000 15 O 2.220288 4.096118 5.618149 2.666646 0.000000 16 S 3.191426 4.901052 5.869535 3.902860 1.436667 17 O 4.221921 5.320840 5.735435 4.901540 2.604993 18 H 1.083713 3.720397 5.569201 1.805886 2.189482 19 H 3.991914 5.598171 5.931892 5.059655 3.752420 16 17 18 19 16 S 0.000000 17 O 1.421523 0.000000 18 H 3.063449 4.320686 0.000000 19 H 2.860940 3.226679 3.720738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304940 0.8000778 0.6820764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9073796615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627691177874E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008007 -0.000141000 -0.000187895 2 6 0.000034408 -0.000057172 -0.000049971 3 6 0.000400884 0.000182939 0.000374085 4 6 0.000631654 0.000320855 0.000415688 5 6 0.000442793 0.000090016 0.000093207 6 6 0.000109619 -0.000149222 -0.000178197 7 1 0.000070897 -0.000003512 0.000018882 8 1 -0.000014640 -0.000016782 -0.000032525 9 1 -0.000005825 -0.000007832 -0.000016983 10 6 0.001493460 0.000302726 0.002087232 11 6 0.002029945 0.001285654 0.001704322 12 1 0.000049094 0.000000984 -0.000002164 13 1 -0.000007008 -0.000031069 -0.000037613 14 1 0.000332818 0.000126373 0.000346459 15 8 -0.003220440 -0.000469759 -0.001407098 16 16 -0.002190300 -0.000766772 -0.003007002 17 8 -0.000412869 -0.000771435 -0.000268486 18 1 0.000110340 0.000064968 -0.000081874 19 1 0.000153176 0.000040039 0.000229931 ------------------------------------------------------------------- Cartesian Forces: Max 0.003220440 RMS 0.000887572 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 = 0.000001224 at pt 14 Maximum DWI gradient std dev = 0.022596010 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.79701 # 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 2.555525 -1.166749 -0.214061 2 6 0 1.471863 -1.395458 0.558550 3 6 0 0.535508 -0.324177 0.913498 4 6 0 0.815164 1.021886 0.383033 5 6 0 1.989957 1.184305 -0.478528 6 6 0 2.821989 0.157118 -0.751503 7 1 0 -1.200387 0.149453 2.103159 8 1 0 3.257877 -1.961594 -0.464795 9 1 0 1.255023 -2.387525 0.954186 10 6 0 -0.591939 -0.605598 1.621353 11 6 0 -0.024991 2.064473 0.590642 12 1 0 2.165309 2.181761 -0.883018 13 1 0 3.702145 0.279430 -1.379406 14 1 0 0.082082 3.013305 0.080726 15 8 0 -1.790225 1.126175 -0.458189 16 16 0 -2.044545 -0.275339 -0.298579 17 8 0 -1.783220 -1.386550 -1.143641 18 1 0 -0.844339 2.057895 1.299436 19 1 0 -0.828735 -1.607960 1.952552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350392 0.000000 3 C 2.462069 1.466421 0.000000 4 C 2.859283 2.511098 1.473596 0.000000 5 C 2.432543 2.828273 2.515686 1.465880 0.000000 6 C 1.453435 2.439175 2.869123 2.462182 1.349780 7 H 4.605298 3.451592 2.157070 2.789699 4.232531 8 H 1.089928 2.134851 3.462963 3.948013 3.391826 9 H 2.132229 1.089837 2.185580 3.484792 3.918005 10 C 3.686484 2.452082 1.360659 2.482354 3.778815 11 C 4.212768 3.769977 2.474681 1.354973 2.444961 12 H 3.436901 3.918607 3.487613 2.184282 1.090541 13 H 2.182705 3.396334 3.955925 3.462960 2.135877 14 H 4.865971 4.647257 3.469567 2.143490 2.701480 15 O 4.919618 4.246599 3.064977 2.739814 3.780683 16 S 4.686405 3.788727 2.850998 3.213304 4.294199 17 O 4.442650 3.673295 3.276730 3.857836 4.613950 18 H 4.924233 4.223665 2.779783 2.160338 3.457968 19 H 4.042536 2.698361 2.142170 3.475901 4.653162 6 7 8 9 10 6 C 0.000000 7 H 4.932409 0.000000 8 H 2.182004 5.561206 0.000000 9 H 3.440926 3.712874 2.491254 0.000000 10 C 4.226948 1.082796 4.583865 2.651724 0.000000 11 C 3.680306 2.708610 5.300979 4.646600 2.917718 12 H 2.132534 4.937149 4.305345 5.008225 4.652275 13 H 1.088070 6.014979 2.460909 4.306589 5.312908 14 H 4.044440 3.733177 5.927300 5.595328 3.990526 15 O 4.722036 2.803997 5.917574 4.859468 2.959633 16 S 4.906660 2.580968 5.566574 4.113137 2.430077 17 O 4.872847 3.638779 5.119001 3.825409 3.110343 18 H 4.610993 2.101164 6.008075 4.928314 2.694723 19 H 4.873931 1.802584 4.761199 2.438546 1.081894 11 12 13 14 15 11 C 0.000000 12 H 2.642508 0.000000 13 H 4.578102 2.495421 0.000000 14 H 1.082479 2.441333 4.765597 0.000000 15 O 2.257542 4.115943 5.633094 2.712420 0.000000 16 S 3.216214 4.909356 5.873704 3.934666 1.433317 17 O 4.243662 5.328382 5.737622 4.933271 2.604551 18 H 1.083403 3.719735 5.568631 1.804527 2.202736 19 H 3.998446 5.600602 5.932374 5.068472 3.769832 16 17 18 19 16 S 0.000000 17 O 1.420285 0.000000 18 H 3.072153 4.326006 0.000000 19 H 2.884729 3.247534 3.723613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214324 0.7962441 0.6796029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5014438429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675785362785E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025610 -0.000170530 -0.000232427 2 6 0.000055086 -0.000038016 -0.000054053 3 6 0.000451852 0.000226057 0.000435127 4 6 0.000711204 0.000375363 0.000483006 5 6 0.000546304 0.000091388 0.000148457 6 6 0.000133380 -0.000166535 -0.000201000 7 1 0.000078497 0.000013625 0.000033515 8 1 -0.000020865 -0.000021705 -0.000041117 9 1 -0.000008075 -0.000005430 -0.000018021 10 6 0.001623133 0.000414342 0.002184299 11 6 0.002162781 0.001290941 0.001794227 12 1 0.000060182 0.000002025 0.000005904 13 1 -0.000007483 -0.000034820 -0.000043009 14 1 0.000345149 0.000122649 0.000362509 15 8 -0.003499514 -0.000481649 -0.001437865 16 16 -0.002422215 -0.000855950 -0.003293970 17 8 -0.000460984 -0.000883693 -0.000314601 18 1 0.000110073 0.000068454 -0.000058734 19 1 0.000167107 0.000053485 0.000247753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499514 RMS 0.000959304 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 = 0.000000839 at pt 33 Maximum DWI gradient std dev = 0.015879737 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.06270 # 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 2.555127 -1.168071 -0.215461 2 6 0 1.472520 -1.395713 0.558034 3 6 0 0.537805 -0.322975 0.916718 4 6 0 0.819198 1.024996 0.386217 5 6 0 1.993870 1.184748 -0.477616 6 6 0 2.822806 0.156334 -0.752813 7 1 0 -1.196796 0.153057 2.105311 8 1 0 3.256155 -1.963426 -0.468090 9 1 0 1.254366 -2.387834 0.952917 10 6 0 -0.581067 -0.602784 1.634755 11 6 0 -0.010682 2.071793 0.601823 12 1 0 2.170081 2.182039 -0.882195 13 1 0 3.701805 0.276822 -1.382771 14 1 0 0.106775 3.025719 0.104142 15 8 0 -1.806807 1.123498 -0.464709 16 16 0 -2.050276 -0.277174 -0.306362 17 8 0 -1.785421 -1.390794 -1.145198 18 1 0 -0.840914 2.061087 1.297368 19 1 0 -0.817164 -1.603833 1.969836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349871 0.000000 3 C 2.462845 1.467350 0.000000 4 C 2.860945 2.513202 1.475682 0.000000 5 C 2.433000 2.828985 2.517444 1.466828 0.000000 6 C 1.454114 2.439353 2.870244 2.463008 1.349260 7 H 4.605246 3.452246 2.155968 2.789228 4.232759 8 H 1.089886 2.134615 3.463842 3.949590 3.391821 9 H 2.131879 1.089875 2.185959 3.486822 3.918754 10 C 3.684910 2.450568 1.358581 2.483798 3.779905 11 C 4.212843 3.771658 2.476875 1.353134 2.443413 12 H 3.437446 3.919332 3.489342 2.184606 1.090562 13 H 2.182934 3.396146 3.957057 3.463886 2.135574 14 H 4.866667 4.649768 3.472725 2.142430 2.699768 15 O 4.933547 4.259861 3.081855 2.762188 3.801193 16 S 4.691662 3.795841 2.862898 3.226328 4.303680 17 O 4.444589 3.676303 3.284678 3.868503 4.621918 18 H 4.924349 4.224697 2.780200 2.158624 3.457534 19 H 4.041999 2.697990 2.141400 3.477969 4.654903 6 7 8 9 10 6 C 0.000000 7 H 4.932148 0.000000 8 H 2.182256 5.561534 0.000000 9 H 3.441266 3.713804 2.491293 0.000000 10 C 4.226475 1.082516 4.582311 2.649551 0.000000 11 C 3.678679 2.710884 5.300937 4.648859 2.923294 12 H 2.132199 4.937390 4.305337 5.008983 4.653933 13 H 1.088119 6.014842 2.460479 4.306482 5.312453 14 H 4.042842 3.735795 5.927699 5.598566 3.997741 15 O 4.738326 2.814049 5.929815 4.869282 2.981650 16 S 4.912655 2.594165 5.570262 4.118414 2.456121 17 O 4.876815 3.646335 5.118971 3.825765 3.130425 18 H 4.610225 2.102380 6.008288 4.929681 2.697695 19 H 4.874463 1.802537 4.760747 2.437215 1.081721 11 12 13 14 15 11 C 0.000000 12 H 2.640112 0.000000 13 H 4.576362 2.495317 0.000000 14 H 1.082339 2.437599 4.763568 0.000000 15 O 2.294083 4.136477 5.648407 2.757505 0.000000 16 S 3.240738 4.918407 5.878095 3.966167 1.430466 17 O 4.265125 5.336694 5.739950 4.964559 2.604840 18 H 1.083136 3.719035 5.568038 1.803446 2.217417 19 H 4.004011 5.602727 5.932783 5.076143 3.787446 16 17 18 19 16 S 0.000000 17 O 1.419135 0.000000 18 H 3.082527 4.332864 0.000000 19 H 2.908895 3.268997 3.726181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125052 0.7923127 0.6770534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0919494967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725785738535E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043775 -0.000188671 -0.000272461 2 6 0.000067179 -0.000013927 -0.000050179 3 6 0.000495852 0.000264080 0.000469745 4 6 0.000771680 0.000397415 0.000525331 5 6 0.000623316 0.000092910 0.000204274 6 6 0.000154105 -0.000179739 -0.000210563 7 1 0.000084665 0.000027993 0.000045452 8 1 -0.000027050 -0.000025573 -0.000048485 9 1 -0.000009909 -0.000002594 -0.000017747 10 6 0.001640585 0.000509867 0.002147532 11 6 0.002151127 0.001223541 0.001776157 12 1 0.000069415 0.000003336 0.000014949 13 1 -0.000007101 -0.000036710 -0.000045437 14 1 0.000335465 0.000111380 0.000355055 15 8 -0.003582993 -0.000465473 -0.001380878 16 16 -0.002518439 -0.000914123 -0.003381040 17 8 -0.000484821 -0.000937340 -0.000346576 18 1 0.000110583 0.000069233 -0.000034889 19 1 0.000170115 0.000064395 0.000249760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582993 RMS 0.000975656 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= -0.0002782162 Current lowest Hessian eigenvalue = 0.0000108873 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012444783 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.32840 # 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 2.554645 -1.169455 -0.217139 2 6 0 1.473188 -1.395808 0.557587 3 6 0 0.540511 -0.321480 0.920042 4 6 0 0.823723 1.028060 0.389625 5 6 0 1.998177 1.185245 -0.476325 6 6 0 2.823773 0.155407 -0.754159 7 1 0 -1.192369 0.157221 2.108179 8 1 0 3.253988 -1.965545 -0.471940 9 1 0 1.253587 -2.387962 0.951678 10 6 0 -0.570364 -0.599395 1.647838 11 6 0 0.003203 2.078708 0.612798 12 1 0 2.175527 2.182430 -0.880709 13 1 0 3.701525 0.274081 -1.386271 14 1 0 0.130720 3.037317 0.127016 15 8 0 -1.823613 1.121016 -0.470915 16 16 0 -2.056186 -0.279190 -0.314253 17 8 0 -1.787713 -1.395225 -1.146895 18 1 0 -0.836494 2.064552 1.296463 19 1 0 -0.805474 -1.599046 1.987236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349438 0.000000 3 C 2.463530 1.468143 0.000000 4 C 2.862398 2.514986 1.477433 0.000000 5 C 2.433402 2.829562 2.518899 1.467624 0.000000 6 C 1.454676 2.439473 2.871177 2.463730 1.348839 7 H 4.605137 3.452743 2.154924 2.788623 4.232739 8 H 1.089846 2.134426 3.464611 3.950969 3.391837 9 H 2.131582 1.089909 2.186282 3.488537 3.919364 10 C 3.683584 2.449291 1.356822 2.484992 3.780795 11 C 4.212981 3.773085 2.478709 1.351636 2.442209 12 H 3.437905 3.919919 3.490780 2.184878 1.090577 13 H 2.183117 3.395968 3.958003 3.464684 2.135326 14 H 4.867318 4.651905 3.475390 2.141573 2.698442 15 O 4.947707 4.273303 3.099134 2.785239 3.822334 16 S 4.696995 3.803081 2.875431 3.240096 4.313780 17 O 4.446514 3.679502 3.293293 3.879794 4.630491 18 H 4.924390 4.225478 2.780464 2.157080 3.457068 19 H 4.041561 2.697685 2.140737 3.479702 4.656379 6 7 8 9 10 6 C 0.000000 7 H 4.931773 0.000000 8 H 2.182469 5.561766 0.000000 9 H 3.441524 3.714586 2.491331 0.000000 10 C 4.226048 1.082253 4.580993 2.647718 0.000000 11 C 3.677400 2.712503 5.300966 4.650746 2.927887 12 H 2.131915 4.937373 4.305331 5.009601 4.655321 13 H 1.088163 6.014569 2.460125 4.306377 5.312044 14 H 4.041585 3.737718 5.928084 5.601299 4.003760 15 O 4.755084 2.824729 5.942129 4.879124 3.003257 16 S 4.918983 2.608604 5.573743 4.123603 2.481934 17 O 4.881035 3.655137 5.118553 3.826100 3.150526 18 H 4.609494 2.103199 6.008409 4.930740 2.700167 19 H 4.874914 1.802440 4.760368 2.436083 1.081560 11 12 13 14 15 11 C 0.000000 12 H 2.638239 0.000000 13 H 4.574991 2.495208 0.000000 14 H 1.082209 2.434661 4.761949 0.000000 15 O 2.329993 4.157842 5.664127 2.801634 0.000000 16 S 3.264995 4.928269 5.882735 3.997061 1.428008 17 O 4.286270 5.345815 5.742440 4.995064 2.605706 18 H 1.082908 3.718365 5.567447 1.802604 2.233447 19 H 4.008605 5.604555 5.933144 5.082593 3.804977 16 17 18 19 16 S 0.000000 17 O 1.418064 0.000000 18 H 3.094379 4.341068 0.000000 19 H 2.933114 3.290762 3.728282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037624 0.7882925 0.6744316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6807012600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775339125852E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062758 -0.000198759 -0.000305592 2 6 0.000073303 0.000009576 -0.000042300 3 6 0.000529164 0.000293831 0.000486941 4 6 0.000812749 0.000400296 0.000548234 5 6 0.000678959 0.000094652 0.000254424 6 6 0.000171140 -0.000186967 -0.000209529 7 1 0.000088400 0.000039610 0.000053860 8 1 -0.000032844 -0.000028303 -0.000054497 9 1 -0.000011272 0.000000191 -0.000016618 10 6 0.001586555 0.000582976 0.002027539 11 6 0.002055924 0.001119403 0.001689120 12 1 0.000076901 0.000004743 0.000023940 13 1 -0.000005981 -0.000037187 -0.000045381 14 1 0.000312235 0.000097296 0.000331721 15 8 -0.003537744 -0.000442744 -0.001276002 16 16 -0.002518939 -0.000945513 -0.003323967 17 8 -0.000490495 -0.000942811 -0.000368819 18 1 0.000109984 0.000067587 -0.000013183 19 1 0.000164720 0.000072123 0.000240108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537744 RMS 0.000955659 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 = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010549101 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.59410 # 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 2.554050 -1.170910 -0.219104 2 6 0 1.473866 -1.395756 0.557207 3 6 0 0.543616 -0.319702 0.923502 4 6 0 0.828740 1.031112 0.393262 5 6 0 2.002912 1.185807 -0.474652 6 6 0 2.824900 0.154358 -0.755523 7 1 0 -1.187200 0.161967 2.111642 8 1 0 3.251340 -1.967952 -0.476383 9 1 0 1.252690 -2.387914 0.950486 10 6 0 -0.559848 -0.595454 1.660545 11 6 0 0.016711 2.085243 0.623519 12 1 0 2.181711 2.182959 -0.878509 13 1 0 3.701350 0.271214 -1.389845 14 1 0 0.153729 3.048066 0.149061 15 8 0 -1.840658 1.118641 -0.476810 16 16 0 -2.062265 -0.281387 -0.322199 17 8 0 -1.790094 -1.399775 -1.148753 18 1 0 -0.831175 2.068207 1.296626 19 1 0 -0.793867 -1.593644 2.004487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349078 0.000000 3 C 2.464132 1.468819 0.000000 4 C 2.863667 2.516497 1.478901 0.000000 5 C 2.433757 2.830034 2.520107 1.468293 0.000000 6 C 1.455143 2.439551 2.871954 2.464358 1.348496 7 H 4.604985 3.453121 2.153928 2.787877 4.232491 8 H 1.089808 2.134275 3.465281 3.952171 3.391868 9 H 2.131332 1.089937 2.186553 3.489982 3.919864 10 C 3.682471 2.448230 1.355324 2.485941 3.781494 11 C 4.213150 3.774262 2.480197 1.350408 2.441303 12 H 3.438297 3.920399 3.491978 2.185104 1.090587 13 H 2.183267 3.395804 3.958793 3.465372 2.135124 14 H 4.867940 4.653698 3.477590 2.140882 2.697500 15 O 4.962047 4.286893 3.116803 2.808981 3.844158 16 S 4.702366 3.810433 2.888572 3.254604 4.324530 17 O 4.448395 3.682900 3.302575 3.891699 4.639671 18 H 4.924334 4.225991 2.780536 2.155679 3.456603 19 H 4.041238 2.697478 2.140167 3.481127 4.657623 6 7 8 9 10 6 C 0.000000 7 H 4.931292 0.000000 8 H 2.182652 5.561930 0.000000 9 H 3.441723 3.715271 2.491370 0.000000 10 C 4.225651 1.082010 4.579887 2.646203 0.000000 11 C 3.676411 2.713467 5.301037 4.652278 2.931550 12 H 2.131675 4.937101 4.305330 5.010107 4.656449 13 H 1.088202 6.014173 2.459834 4.306280 5.311667 14 H 4.040665 3.738901 5.928474 5.603559 4.008618 15 O 4.772311 2.835897 5.954452 4.888957 3.024381 16 S 4.925649 2.624097 5.576977 4.128693 2.507422 17 O 4.885502 3.665065 5.117710 3.826455 3.170582 18 H 4.608799 2.103510 6.008417 4.931463 2.702064 19 H 4.875309 1.802321 4.760097 2.435196 1.081407 11 12 13 14 15 11 C 0.000000 12 H 2.636828 0.000000 13 H 4.573937 2.495103 0.000000 14 H 1.082087 2.432493 4.760752 0.000000 15 O 2.365346 4.180142 5.680284 2.844639 0.000000 16 S 3.288991 4.939009 5.887656 4.027154 1.425865 17 O 4.307069 5.355768 5.745110 5.024546 2.607007 18 H 1.082717 3.717777 5.566876 1.801961 2.250735 19 H 4.012271 5.606108 5.933478 5.087829 3.822184 16 17 18 19 16 S 0.000000 17 O 1.417061 0.000000 18 H 3.107534 4.350438 0.000000 19 H 2.957079 3.312548 3.729827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952415 0.7841921 0.6717392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2690482499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822976585442E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081558 -0.000202845 -0.000330420 2 6 0.000075097 0.000029855 -0.000033225 3 6 0.000550521 0.000314345 0.000491432 4 6 0.000835504 0.000391925 0.000555748 5 6 0.000716802 0.000096233 0.000296063 6 6 0.000184438 -0.000188177 -0.000200121 7 1 0.000089589 0.000048415 0.000058882 8 1 -0.000037984 -0.000029892 -0.000059028 9 1 -0.000012231 0.000002664 -0.000015069 10 6 0.001489409 0.000631486 0.001860555 11 6 0.001916444 0.001002271 0.001560532 12 1 0.000082680 0.000006021 0.000032148 13 1 -0.000004337 -0.000036614 -0.000043421 14 1 0.000282187 0.000083299 0.000299135 15 8 -0.003410311 -0.000422025 -0.001149601 16 16 -0.002455068 -0.000956219 -0.003166130 17 8 -0.000482543 -0.000911609 -0.000384887 18 1 0.000107803 0.000064350 0.000004700 19 1 0.000153557 0.000076517 0.000222707 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410311 RMS 0.000912776 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009168537 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.85981 # 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 2.553320 -1.172440 -0.221357 2 6 0 1.474550 -1.395568 0.556891 3 6 0 0.547105 -0.317653 0.927116 4 6 0 0.834247 1.034182 0.397128 5 6 0 2.008105 1.186445 -0.472592 6 6 0 2.826198 0.153203 -0.756885 7 1 0 -1.181377 0.167291 2.115595 8 1 0 3.248183 -1.970642 -0.481439 9 1 0 1.251675 -2.387700 0.949343 10 6 0 -0.549539 -0.591002 1.672827 11 6 0 0.029885 2.091439 0.633932 12 1 0 2.188687 2.183641 -0.875560 13 1 0 3.701322 0.268228 -1.393430 14 1 0 0.175706 3.057984 0.170052 15 8 0 -1.857952 1.116299 -0.482404 16 16 0 -2.068505 -0.283768 -0.330138 17 8 0 -1.792555 -1.404380 -1.150799 18 1 0 -0.825055 2.072009 1.297732 19 1 0 -0.782516 -1.587690 2.021351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348778 0.000000 3 C 2.464660 1.469395 0.000000 4 C 2.864771 2.517777 1.480134 0.000000 5 C 2.434074 2.830426 2.521114 1.468857 0.000000 6 C 1.455534 2.439601 2.872600 2.464902 1.348217 7 H 4.604800 3.453410 2.152976 2.787001 4.232043 8 H 1.089773 2.134154 3.465865 3.953218 3.391913 9 H 2.131121 1.089962 2.186780 3.491198 3.920281 10 C 3.681540 2.447361 1.354044 2.486664 3.782022 11 C 4.213329 3.775210 2.481370 1.349395 2.440648 12 H 3.438635 3.920796 3.492979 2.185291 1.090592 13 H 2.183389 3.395657 3.959454 3.465963 2.134958 14 H 4.868546 4.655188 3.479369 2.140331 2.696913 15 O 4.976524 4.300602 3.134847 2.833418 3.866706 16 S 4.707743 3.817874 2.902284 3.269844 4.335963 17 O 4.450201 3.686497 3.312509 3.904197 4.649447 18 H 4.924175 4.226242 2.780408 2.154404 3.456164 19 H 4.041036 2.697388 2.139681 3.482274 4.658663 6 7 8 9 10 6 C 0.000000 7 H 4.930720 0.000000 8 H 2.182810 5.562045 0.000000 9 H 3.441878 3.715893 2.491409 0.000000 10 C 4.225275 1.081791 4.578970 2.644981 0.000000 11 C 3.675663 2.713822 5.301132 4.653487 2.934370 12 H 2.131474 4.936599 4.305337 5.010531 4.657339 13 H 1.088238 6.013667 2.459594 4.306195 5.311312 14 H 4.040059 3.739374 5.928882 5.605398 4.012408 15 O 4.790006 2.847450 5.966726 4.898744 3.044970 16 S 4.932665 2.640466 5.579929 4.133666 2.532493 17 O 4.890206 3.676005 5.116418 3.826859 3.190538 18 H 4.608136 2.103288 6.008307 4.931855 2.703375 19 H 4.875666 1.802201 4.759952 2.434574 1.081264 11 12 13 14 15 11 C 0.000000 12 H 2.635810 0.000000 13 H 4.573154 2.495006 0.000000 14 H 1.081970 2.431024 4.759956 0.000000 15 O 2.400215 4.203460 5.696904 2.886452 0.000000 16 S 3.312745 4.950685 5.892894 4.056351 1.423976 17 O 4.327505 5.366557 5.747971 5.052860 2.608611 18 H 1.082558 3.717298 5.566333 1.801480 2.269172 19 H 4.015085 5.607412 5.933798 5.091933 3.838867 16 17 18 19 16 S 0.000000 17 O 1.416123 0.000000 18 H 3.121829 4.360808 0.000000 19 H 2.980516 3.334113 3.730795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869714 0.7800207 0.6689770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8579929305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867843977613E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098740 -0.000202145 -0.000346244 2 6 0.000073479 0.000045984 -0.000025025 3 6 0.000559751 0.000325964 0.000485482 4 6 0.000841673 0.000377037 0.000550847 5 6 0.000739543 0.000097102 0.000328253 6 6 0.000194339 -0.000184231 -0.000184273 7 1 0.000088518 0.000054492 0.000061071 8 1 -0.000042263 -0.000030394 -0.000061967 9 1 -0.000012902 0.000004716 -0.000013462 10 6 0.001368992 0.000656197 0.001671935 11 6 0.001758073 0.000886883 0.001409921 12 1 0.000086804 0.000006972 0.000039145 13 1 -0.000002360 -0.000035291 -0.000040103 14 1 0.000250174 0.000070844 0.000262493 15 8 -0.003233257 -0.000405980 -0.001018168 16 16 -0.002350302 -0.000951799 -0.002941873 17 8 -0.000464596 -0.000854526 -0.000396986 18 1 0.000104086 0.000060378 0.000018075 19 1 0.000138988 0.000077797 0.000200879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233257 RMS 0.000856523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008098447 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.12551 # 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 2.552440 -1.174045 -0.223890 2 6 0 1.475230 -1.395257 0.556626 3 6 0 0.550957 -0.315347 0.930887 4 6 0 0.840231 1.037291 0.401214 5 6 0 2.013777 1.187164 -0.470144 6 6 0 2.827681 0.151958 -0.758216 7 1 0 -1.174987 0.173159 2.119950 8 1 0 3.244506 -1.973605 -0.487105 9 1 0 1.250531 -2.387331 0.948242 10 6 0 -0.539459 -0.586090 1.684643 11 6 0 0.042771 2.097347 0.643983 12 1 0 2.196495 2.184484 -0.871842 13 1 0 3.701481 0.265135 -1.396962 14 1 0 0.196644 3.067132 0.189828 15 8 0 -1.875499 1.113928 -0.487712 16 16 0 -2.074903 -0.286342 -0.338002 17 8 0 -1.795086 -1.408974 -1.153061 18 1 0 -0.818231 2.075950 1.299625 19 1 0 -0.771559 -1.581264 2.037630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348525 0.000000 3 C 2.465118 1.469884 0.000000 4 C 2.865732 2.518862 1.481170 0.000000 5 C 2.434359 2.830757 2.521958 1.469332 0.000000 6 C 1.455865 2.439632 2.873137 2.465370 1.347989 7 H 4.604591 3.453630 2.152067 2.786016 4.231432 8 H 1.089740 2.134056 3.466371 3.954130 3.391967 9 H 2.130944 1.089984 2.186967 3.492224 3.920635 10 C 3.680765 2.446660 1.352944 2.487188 3.782401 11 C 4.213507 3.775957 2.482269 1.348554 2.440200 12 H 3.438933 3.921134 3.493821 2.185446 1.090594 13 H 2.183491 3.395526 3.960005 3.466469 2.134823 14 H 4.869140 4.656419 3.480786 2.139894 2.696631 15 O 4.991098 4.314398 3.153242 2.858540 3.890005 16 S 4.713104 3.825376 2.916515 3.285796 4.348102 17 O 4.451914 3.690283 3.323067 3.917254 4.659802 18 H 4.923920 4.226262 2.780098 2.153242 3.455762 19 H 4.040949 2.697413 2.139269 3.483182 4.659530 6 7 8 9 10 6 C 0.000000 7 H 4.930075 0.000000 8 H 2.182948 5.562126 0.000000 9 H 3.442003 3.716470 2.491450 0.000000 10 C 4.224915 1.081594 4.578218 2.644017 0.000000 11 C 3.675108 2.713653 5.301237 4.654417 2.936460 12 H 2.131307 4.935904 4.305352 5.010893 4.658019 13 H 1.088270 6.013075 2.459395 4.306125 5.310974 14 H 4.039726 3.739228 5.929312 5.606875 4.015265 15 O 4.808165 2.859312 5.978905 4.908446 3.064994 16 S 4.940042 2.657539 5.582580 4.138490 2.557054 17 O 4.895139 3.687854 5.114665 3.827328 3.210342 18 H 4.607507 2.102576 6.008089 4.931950 2.704147 19 H 4.875996 1.802090 4.759937 2.434207 1.081129 11 12 13 14 15 11 C 0.000000 12 H 2.635117 0.000000 13 H 4.572593 2.494921 0.000000 14 H 1.081858 2.430148 4.759514 0.000000 15 O 2.434668 4.227858 5.714008 2.927088 0.000000 16 S 3.336287 4.963347 5.898486 4.084644 1.422297 17 O 4.347571 5.378173 5.751033 5.079948 2.610400 18 H 1.082427 3.716937 5.565826 1.801127 2.288641 19 H 4.017158 5.608496 5.934113 5.095034 3.854879 16 17 18 19 16 S 0.000000 17 O 1.415246 0.000000 18 H 3.137112 4.372026 0.000000 19 H 3.003190 3.355264 3.731225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789745 0.7757876 0.6661450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4483057806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909509003361E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.78D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112942 -0.000197534 -0.000352911 2 6 0.000068966 0.000057972 -0.000019207 3 6 0.000557338 0.000329655 0.000470365 4 6 0.000833360 0.000358538 0.000535800 5 6 0.000749478 0.000096760 0.000351006 6 6 0.000201459 -0.000176271 -0.000163635 7 1 0.000085657 0.000058050 0.000061084 8 1 -0.000045532 -0.000029904 -0.000063252 9 1 -0.000013441 0.000006328 -0.000012080 10 6 0.001239016 0.000660042 0.001478855 11 6 0.001596799 0.000781380 0.001251280 12 1 0.000089352 0.000007462 0.000044709 13 1 -0.000000201 -0.000033457 -0.000035887 14 1 0.000219319 0.000060421 0.000225578 15 8 -0.003029400 -0.000394464 -0.000891242 16 16 -0.002221685 -0.000936601 -0.002678426 17 8 -0.000439668 -0.000781188 -0.000406238 18 1 0.000099179 0.000056335 0.000026969 19 1 0.000122944 0.000076476 0.000177234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029400 RMS 0.000793591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007246228 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.39121 # 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 2.551406 -1.175721 -0.226683 2 6 0 1.475892 -1.394832 0.556393 3 6 0 0.555135 -0.312799 0.934796 4 6 0 0.846671 1.040456 0.405499 5 6 0 2.019943 1.187965 -0.467311 6 6 0 2.829363 0.150638 -0.759484 7 1 0 -1.168110 0.179520 2.124634 8 1 0 3.240316 -1.976821 -0.493349 9 1 0 1.249240 -2.386821 0.947152 10 6 0 -0.529628 -0.580776 1.695959 11 6 0 0.055418 2.103028 0.653619 12 1 0 2.205159 2.185488 -0.867354 13 1 0 3.701871 0.261947 -1.400372 14 1 0 0.216606 3.075598 0.208294 15 8 0 -1.893298 1.111473 -0.492747 16 16 0 -2.081455 -0.289115 -0.345722 17 8 0 -1.797674 -1.413497 -1.155567 18 1 0 -0.810795 2.080049 1.302131 19 1 0 -0.761096 -1.574452 2.053168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348313 0.000000 3 C 2.465515 1.470298 0.000000 4 C 2.866569 2.519785 1.482042 0.000000 5 C 2.434618 2.831042 2.522669 1.469736 0.000000 6 C 1.456147 2.439650 2.873582 2.465772 1.347803 7 H 4.604364 3.453797 2.151201 2.784956 4.230700 8 H 1.089710 2.133977 3.466808 3.954924 3.392028 9 H 2.130796 1.090003 2.187122 3.493090 3.920942 10 C 3.680120 2.446101 1.351996 2.487545 3.782657 11 C 4.213678 3.776536 2.482941 1.347851 2.439914 12 H 3.439196 3.921425 3.494533 2.185576 1.090592 13 H 2.183575 3.395412 3.960465 3.466903 2.134712 14 H 4.869723 4.657436 3.481901 2.139550 2.696594 15 O 5.005741 4.328245 3.171948 2.884323 3.914071 16 S 4.718436 3.832902 2.931193 3.302426 4.360965 17 O 4.453523 3.694238 3.334197 3.930824 4.670707 18 H 4.923587 4.226093 2.779644 2.152184 3.455404 19 H 4.040963 2.697539 2.138923 3.483888 4.660251 6 7 8 9 10 6 C 0.000000 7 H 4.929378 0.000000 8 H 2.183069 5.562181 0.000000 9 H 3.442106 3.717008 2.491491 0.000000 10 C 4.224570 1.081421 4.577607 2.643271 0.000000 11 C 3.674705 2.713077 5.301346 4.655117 2.937951 12 H 2.131169 4.935063 4.305374 5.011210 4.658525 13 H 1.088300 6.012418 2.459228 4.306070 5.310652 14 H 4.039614 3.738591 5.929760 5.608053 4.017348 15 O 4.826788 2.871431 5.990955 4.918020 3.084434 16 S 4.947799 2.675159 5.584925 4.143117 2.581025 17 O 4.900294 3.700510 5.112456 3.827855 3.229948 18 H 4.606912 2.101475 6.007782 4.931803 2.704468 19 H 4.876304 1.801995 4.760036 2.434064 1.081003 11 12 13 14 15 11 C 0.000000 12 H 2.634682 0.000000 13 H 4.572207 2.494848 0.000000 14 H 1.081753 2.429744 4.759360 0.000000 15 O 2.468771 4.253374 5.731614 2.966638 0.000000 16 S 3.359651 4.977030 5.904474 4.112093 1.420798 17 O 4.367271 5.390588 5.754306 5.105822 2.612269 18 H 1.082322 3.716687 5.565355 1.800875 2.309013 19 H 4.018618 5.609391 5.934423 5.097296 3.870111 16 17 18 19 16 S 0.000000 17 O 1.414431 0.000000 18 H 3.153242 4.383957 0.000000 19 H 3.024915 3.375853 3.731207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712694 0.7715028 0.6632431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0406071286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947822795689E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123145 -0.000189706 -0.000350804 2 6 0.000061817 0.000066242 -0.000016736 3 6 0.000544344 0.000326722 0.000447117 4 6 0.000812937 0.000338232 0.000512526 5 6 0.000748638 0.000094909 0.000364791 6 6 0.000206573 -0.000165464 -0.000139577 7 1 0.000081531 0.000059452 0.000059526 8 1 -0.000047701 -0.000028568 -0.000062915 9 1 -0.000013974 0.000007528 -0.000011123 10 6 0.001108715 0.000647185 0.001292364 11 6 0.001442185 0.000689217 0.001094502 12 1 0.000090440 0.000007424 0.000048770 13 1 0.000002050 -0.000031306 -0.000031127 14 1 0.000191343 0.000051959 0.000190873 15 8 -0.002814640 -0.000386272 -0.000773618 16 16 -0.002081111 -0.000913828 -0.002397315 17 8 -0.000410360 -0.000699545 -0.000412841 18 1 0.000093513 0.000052604 0.000031921 19 1 0.000106845 0.000073215 0.000153665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814640 RMS 0.000728620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006575309 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.65692 # 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 2.550224 -1.177458 -0.229705 2 6 0 1.476514 -1.394304 0.556164 3 6 0 0.559598 -0.310026 0.938810 4 6 0 0.853537 1.043688 0.409953 5 6 0 2.026606 1.188847 -0.464101 6 6 0 2.831266 0.149259 -0.760652 7 1 0 -1.160821 0.186315 2.129585 8 1 0 3.235641 -1.980261 -0.500109 9 1 0 1.247768 -2.386183 0.946029 10 6 0 -0.520063 -0.575121 1.706750 11 6 0 0.067874 2.108544 0.662798 12 1 0 2.214688 2.186642 -0.862114 13 1 0 3.702540 0.258676 -1.403587 14 1 0 0.235708 3.083481 0.225414 15 8 0 -1.911346 1.108894 -0.497519 16 16 0 -2.088154 -0.292097 -0.353232 17 8 0 -1.800305 -1.417896 -1.158343 18 1 0 -0.802832 2.084342 1.305077 19 1 0 -0.751192 -1.567339 2.067854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465858 1.470651 0.000000 4 C 2.867298 2.520572 1.482778 0.000000 5 C 2.434854 2.831291 2.523270 1.470079 0.000000 6 C 1.456389 2.439660 2.873950 2.466117 1.347651 7 H 4.604126 3.453918 2.150381 2.783857 4.229890 8 H 1.089682 2.133913 3.467186 3.955617 3.392094 9 H 2.130670 1.090019 2.187249 3.493825 3.921210 10 C 3.679583 2.445655 1.351176 2.487771 3.782817 11 C 4.213838 3.776980 2.483436 1.347261 2.439749 12 H 3.439432 3.921682 3.495139 2.185687 1.090589 13 H 2.183647 3.395314 3.960850 3.467274 2.134620 14 H 4.870289 4.658278 3.482775 2.139280 2.696736 15 O 5.020431 4.342101 3.190914 2.910727 3.938905 16 S 4.723735 3.840407 2.946232 3.319687 4.374556 17 O 4.455029 3.698329 3.345828 3.944849 4.682129 18 H 4.923198 4.225786 2.779094 2.151224 3.455087 19 H 4.041055 2.697744 2.138632 3.484430 4.660849 6 7 8 9 10 6 C 0.000000 7 H 4.928651 0.000000 8 H 2.183176 5.562214 0.000000 9 H 3.442192 3.717506 2.491531 0.000000 10 C 4.224240 1.081270 4.577112 2.642701 0.000000 11 C 3.674417 2.712217 5.301455 4.655635 2.938974 12 H 2.131054 4.934129 4.305400 5.011491 4.658891 13 H 1.088327 6.011724 2.459087 4.306028 5.310348 14 H 4.039667 3.737610 5.930216 5.608990 4.018820 15 O 4.845875 2.883768 6.002862 4.927412 3.103285 16 S 4.955954 2.693178 5.586973 4.147488 2.604332 17 O 4.905669 3.713880 5.109822 3.828409 3.249315 18 H 4.606349 2.100114 6.007409 4.931477 2.704449 19 H 4.876593 1.801918 4.760228 2.434099 1.080885 11 12 13 14 15 11 C 0.000000 12 H 2.634438 0.000000 13 H 4.571953 2.494784 0.000000 14 H 1.081653 2.429691 4.759421 0.000000 15 O 2.502588 4.280026 5.749743 3.005239 0.000000 16 S 3.382876 4.991749 5.910900 4.138803 1.419456 17 O 4.386619 5.403759 5.757807 5.130548 2.614132 18 H 1.082237 3.716532 5.564916 1.800698 2.330161 19 H 4.019598 5.610127 5.934725 5.098890 3.884497 16 17 18 19 16 S 0.000000 17 O 1.413677 0.000000 18 H 3.170095 4.396483 0.000000 19 H 3.045549 3.395780 3.730854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638729 0.7671763 0.6602716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6354392723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982820529885E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128789 -0.000179302 -0.000340842 2 6 0.000052245 0.000071338 -0.000018006 3 6 0.000522359 0.000318535 0.000416974 4 6 0.000782932 0.000317194 0.000482754 5 6 0.000738853 0.000091505 0.000370343 6 6 0.000210474 -0.000152888 -0.000113239 7 1 0.000076595 0.000059154 0.000056908 8 1 -0.000048744 -0.000026560 -0.000061088 9 1 -0.000014603 0.000008374 -0.000010707 10 6 0.000984025 0.000622255 0.001118973 11 6 0.001299308 0.000610828 0.000946284 12 1 0.000090211 0.000006867 0.000051366 13 1 0.000004355 -0.000028992 -0.000026075 14 1 0.000166954 0.000045140 0.000159774 15 8 -0.002599833 -0.000379942 -0.000667051 16 16 -0.001936615 -0.000885620 -0.002115010 17 8 -0.000378843 -0.000615922 -0.000416538 18 1 0.000087494 0.000049328 0.000033756 19 1 0.000091622 0.000068707 0.000131426 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599833 RMS 0.000664730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006075142 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92262 # 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 2.548909 -1.179244 -0.232912 2 6 0 1.477069 -1.393684 0.555900 3 6 0 0.564290 -0.307047 0.942876 4 6 0 0.860792 1.046993 0.414534 5 6 0 2.033765 1.189802 -0.460532 6 6 0 2.833414 0.147834 -0.761677 7 1 0 -1.153186 0.193482 2.134751 8 1 0 3.230531 -1.983892 -0.507295 9 1 0 1.246072 -2.385434 0.944806 10 6 0 -0.510777 -0.569182 1.717002 11 6 0 0.080188 2.113954 0.671487 12 1 0 2.225071 2.187926 -0.856161 13 1 0 3.703542 0.255340 -1.406527 14 1 0 0.254089 3.090884 0.241207 15 8 0 -1.929636 1.106155 -0.502032 16 16 0 -2.094995 -0.295293 -0.360474 17 8 0 -1.802966 -1.422125 -1.161408 18 1 0 -0.794416 2.088868 1.308300 19 1 0 -0.741882 -1.560000 2.081617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466154 1.470950 0.000000 4 C 2.867936 2.521247 1.483403 0.000000 5 C 2.435069 2.831509 2.523780 1.470375 0.000000 6 C 1.456596 2.439665 2.874255 2.466414 1.347525 7 H 4.603881 3.453999 2.149610 2.782757 4.229043 8 H 1.089657 2.133860 3.467513 3.956223 3.392163 9 H 2.130563 1.090034 2.187355 3.494450 3.921447 10 C 3.679133 2.445300 1.350464 2.487900 3.782905 11 C 4.213985 3.777321 2.483798 1.346763 2.439669 12 H 3.439643 3.921907 3.495657 2.185784 1.090584 13 H 2.183708 3.395230 3.961171 3.467594 2.134544 14 H 4.870829 4.658976 3.483460 2.139069 2.696998 15 O 5.035161 4.355922 3.210073 2.937700 3.964501 16 S 4.729005 3.847836 2.961530 3.337521 4.388870 17 O 4.456446 3.702511 3.357874 3.959261 4.694028 18 H 4.922775 4.225390 2.778493 2.150356 3.454807 19 H 4.041203 2.698002 2.138389 3.484845 4.661346 6 7 8 9 10 6 C 0.000000 7 H 4.927917 0.000000 8 H 2.183271 5.562225 0.000000 9 H 3.442265 3.717959 2.491568 0.000000 10 C 4.223929 1.081139 4.576711 2.642267 0.000000 11 C 3.674212 2.711193 5.301559 4.656015 2.939653 12 H 2.130958 4.933152 4.305430 5.011740 4.659150 13 H 1.088352 6.011014 2.458967 4.305997 5.310061 14 H 4.039831 3.736424 5.930667 5.609735 4.019835 15 O 4.865434 2.896287 6.014628 4.936563 3.121543 16 S 4.964529 2.711468 5.588753 4.151527 2.626913 17 O 4.911271 3.727877 5.106813 3.828934 3.268411 18 H 4.605819 2.098625 6.006992 4.931034 2.704204 19 H 4.876860 1.801859 4.760485 2.434263 1.080775 11 12 13 14 15 11 C 0.000000 12 H 2.634332 0.000000 13 H 4.571791 2.494728 0.000000 14 H 1.081561 2.429881 4.759628 0.000000 15 O 2.536178 4.307810 5.768422 3.043059 0.000000 16 S 3.406000 5.007500 5.917808 4.164902 1.418253 17 O 4.405636 5.417632 5.761562 5.154227 2.615918 18 H 1.082170 3.716451 5.564506 1.800579 2.351967 19 H 4.020224 5.610731 5.935015 5.099979 3.897998 16 17 18 19 16 S 0.000000 17 O 1.412985 0.000000 18 H 3.187560 4.409502 0.000000 19 H 3.064997 3.414984 3.730284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568013 0.7628179 0.6572311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2333139575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101465064103E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129779 -0.000166964 -0.000324349 2 6 0.000040553 0.000073814 -0.000022875 3 6 0.000493338 0.000306404 0.000381489 4 6 0.000745838 0.000296132 0.000448174 5 6 0.000721795 0.000086714 0.000368589 6 6 0.000213832 -0.000139454 -0.000085603 7 1 0.000071279 0.000057622 0.000053616 8 1 -0.000048707 -0.000024081 -0.000058021 9 1 -0.000015386 0.000008933 -0.000010867 10 6 0.000868389 0.000589660 0.000961952 11 6 0.001170271 0.000544856 0.000810751 12 1 0.000088830 0.000005854 0.000052603 13 1 0.000006693 -0.000026632 -0.000020922 14 1 0.000146182 0.000039596 0.000132863 15 8 -0.002392091 -0.000374230 -0.000571530 16 16 -0.001793382 -0.000853401 -0.001843602 17 8 -0.000346902 -0.000534880 -0.000416852 18 1 0.000081445 0.000046486 0.000033359 19 1 0.000077802 0.000063572 0.000111225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392091 RMS 0.000603908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005744254 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.18833 # 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 2.547487 -1.181063 -0.236254 2 6 0 1.477522 -1.392983 0.555555 3 6 0 0.569155 -0.303883 0.946935 4 6 0 0.868393 1.050372 0.419192 5 6 0 2.041408 1.190820 -0.456630 6 6 0 2.835837 0.146379 -0.762512 7 1 0 -1.145264 0.200970 2.140086 8 1 0 3.225052 -1.987676 -0.514796 9 1 0 1.244094 -2.384592 0.943403 10 6 0 -0.501779 -0.563006 1.726704 11 6 0 0.092406 2.119309 0.679671 12 1 0 2.236281 2.189316 -0.849555 13 1 0 3.704937 0.251955 -1.409105 14 1 0 0.271899 3.097903 0.255731 15 8 0 -1.948163 1.103234 -0.506285 16 16 0 -2.101968 -0.298707 -0.367398 17 8 0 -1.805645 -1.426153 -1.164771 18 1 0 -0.785607 2.093663 1.311661 19 1 0 -0.733181 -1.552496 2.094423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466411 1.471206 0.000000 4 C 2.868496 2.521827 1.483934 0.000000 5 C 2.435264 2.831700 2.524215 1.470631 0.000000 6 C 1.456776 2.439664 2.874508 2.466671 1.347419 7 H 4.603631 3.454046 2.148888 2.781685 4.228193 8 H 1.089635 2.133817 3.467796 3.956755 3.392231 9 H 2.130471 1.090047 2.187443 3.494985 3.921654 10 C 3.678753 2.445012 1.349846 2.487960 3.782942 11 C 4.214119 3.777584 2.484065 1.346340 2.439647 12 H 3.439832 3.922106 3.496102 2.185871 1.090578 13 H 2.183760 3.395156 3.961440 3.467870 2.134480 14 H 4.871335 4.659558 3.484002 2.138904 2.697329 15 O 5.049931 4.369659 3.229352 2.965180 3.990841 16 S 4.734257 3.855131 2.976978 3.355858 4.403886 17 O 4.457800 3.706725 3.370233 3.973990 4.706361 18 H 4.922336 4.224943 2.777882 2.149575 3.454561 19 H 4.041386 2.698289 2.138187 3.485162 4.661759 6 7 8 9 10 6 C 0.000000 7 H 4.927192 0.000000 8 H 2.183356 5.562215 0.000000 9 H 3.442326 3.718362 2.491602 0.000000 10 C 4.223637 1.081026 4.576383 2.641933 0.000000 11 C 3.674066 2.710103 5.301655 4.656293 2.940093 12 H 2.130877 4.932172 4.305461 5.011962 4.659330 13 H 1.088376 6.010308 2.458866 4.305975 5.309794 14 H 4.040061 3.735153 5.931099 5.610331 4.020521 15 O 4.885477 2.908952 6.026272 4.945405 3.139207 16 S 4.973544 2.729915 5.590303 4.155147 2.648720 17 O 4.917116 3.742420 5.103498 3.829349 3.287205 18 H 4.605320 2.097123 6.006551 4.930524 2.703832 19 H 4.877104 1.801817 4.760779 2.434511 1.080674 11 12 13 14 15 11 C 0.000000 12 H 2.634318 0.000000 13 H 4.571693 2.494677 0.000000 14 H 1.081476 2.430223 4.759921 0.000000 15 O 2.569595 4.336702 5.787685 3.080268 0.000000 16 S 3.429056 5.024255 5.925245 4.190524 1.417174 17 O 4.424349 5.432141 5.765610 5.176978 2.617578 18 H 1.082116 3.716424 5.564121 1.800502 2.374324 19 H 4.020606 5.611227 5.935287 5.100705 3.910597 16 17 18 19 16 S 0.000000 17 O 1.412355 0.000000 18 H 3.205539 4.422929 0.000000 19 H 3.083201 3.433437 3.729603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500709 0.7584373 0.6541228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8347453973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104352524139E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126479 -0.000153339 -0.000302948 2 6 0.000027268 0.000074179 -0.000030742 3 6 0.000459338 0.000291539 0.000342439 4 6 0.000704002 0.000275480 0.000410429 5 6 0.000698994 0.000080870 0.000360693 6 6 0.000217071 -0.000125922 -0.000057592 7 1 0.000065907 0.000055270 0.000049936 8 1 -0.000047688 -0.000021328 -0.000054013 9 1 -0.000016324 0.000009275 -0.000011554 10 6 0.000763500 0.000553090 0.000822345 11 6 0.001055261 0.000489220 0.000689930 12 1 0.000086482 0.000004492 0.000052666 13 1 0.000009060 -0.000024320 -0.000015802 14 1 0.000128702 0.000035001 0.000110155 15 8 -0.002195724 -0.000368210 -0.000486191 16 16 -0.001654651 -0.000818092 -0.001591250 17 8 -0.000315884 -0.000459473 -0.000413378 18 1 0.000075569 0.000043965 0.000031517 19 1 0.000065596 0.000058299 0.000093360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195724 RMS 0.000547299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005574324 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.45403 # 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 2.545991 -1.182899 -0.239676 2 6 0 1.477841 -1.392210 0.555080 3 6 0 0.574132 -0.300554 0.950919 4 6 0 0.876296 1.053820 0.423872 5 6 0 2.049516 1.191891 -0.452429 6 6 0 2.838568 0.144907 -0.763110 7 1 0 -1.137102 0.208737 2.145544 8 1 0 3.219282 -1.991571 -0.522494 9 1 0 1.241774 -2.383677 0.941727 10 6 0 -0.493075 -0.556631 1.735851 11 6 0 0.104565 2.124649 0.687343 12 1 0 2.248276 2.190783 -0.842367 13 1 0 3.706792 0.248538 -1.411228 14 1 0 0.289277 3.104624 0.269071 15 8 0 -1.966919 1.100115 -0.510264 16 16 0 -2.109060 -0.302336 -0.373967 17 8 0 -1.808335 -1.429957 -1.168431 18 1 0 -0.776455 2.098750 1.315050 19 1 0 -0.725086 -1.544870 2.106266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.466632 1.471426 0.000000 4 C 2.868988 2.522328 1.484389 0.000000 5 C 2.435442 2.831866 2.524585 1.470854 0.000000 6 C 1.456933 2.439658 2.874717 2.466893 1.347331 7 H 4.603379 3.454061 2.148216 2.780664 4.227362 8 H 1.089614 2.133780 3.468040 3.957222 3.392298 9 H 2.130390 1.090060 2.187518 3.495445 3.921837 10 C 3.678429 2.444775 1.349306 2.487974 3.782944 11 C 4.214238 3.777788 2.484266 1.345979 2.439663 12 H 3.440000 3.922279 3.496483 2.185950 1.090571 13 H 2.183805 3.395091 3.961666 3.468109 2.134426 14 H 4.871800 4.660044 3.484436 2.138773 2.697694 15 O 5.064754 4.383266 3.248672 2.993097 4.017900 16 S 4.739507 3.862230 2.992466 3.374620 4.419573 17 O 4.459123 3.710912 3.382801 3.988962 4.719084 18 H 4.921894 4.224478 2.777289 2.148874 3.454343 19 H 4.041585 2.698587 2.138018 3.485408 4.662102 6 7 8 9 10 6 C 0.000000 7 H 4.926489 0.000000 8 H 2.183432 5.562182 0.000000 9 H 3.442377 3.718715 2.491633 0.000000 10 C 4.223364 1.080929 4.576109 2.641672 0.000000 11 C 3.673958 2.709023 5.301739 4.656497 2.940375 12 H 2.130806 4.931218 4.305491 5.012158 4.659453 13 H 1.088398 6.009619 2.458780 4.305957 5.309547 14 H 4.040323 3.733882 5.931501 5.610808 4.020983 15 O 4.906023 2.921724 6.037827 4.953867 3.156272 16 S 4.983020 2.748425 5.591673 4.158260 2.669720 17 O 4.923229 3.757433 5.099959 3.829558 3.305671 18 H 4.604850 2.095695 6.006098 4.929987 2.703410 19 H 4.877325 1.801788 4.761089 2.434807 1.080581 11 12 13 14 15 11 C 0.000000 12 H 2.634367 0.000000 13 H 4.571634 2.494631 0.000000 14 H 1.081398 2.430654 4.760256 0.000000 15 O 2.602879 4.366661 5.807574 3.117025 0.000000 16 S 3.452068 5.041967 5.933255 4.215791 1.416209 17 O 4.442781 5.447217 5.770002 5.198924 2.619083 18 H 1.082073 3.716439 5.563756 1.800455 2.397134 19 H 4.020826 5.611633 5.935539 5.101178 3.922286 16 17 18 19 16 S 0.000000 17 O 1.411785 0.000000 18 H 3.223947 4.436691 0.000000 19 H 3.100135 3.451127 3.728892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436982 0.7540438 0.6509485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4402641539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106968617869E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119536 -0.000139038 -0.000278335 2 6 0.000013017 0.000072940 -0.000040715 3 6 0.000422438 0.000274925 0.000301667 4 6 0.000659476 0.000255521 0.000371145 5 6 0.000671878 0.000074375 0.000347977 6 6 0.000220352 -0.000112897 -0.000030068 7 1 0.000060700 0.000052428 0.000046066 8 1 -0.000045845 -0.000018486 -0.000049415 9 1 -0.000017366 0.000009489 -0.000012659 10 6 0.000669790 0.000515274 0.000699773 11 6 0.000953346 0.000441811 0.000584219 12 1 0.000083362 0.000002916 0.000051760 13 1 0.000011400 -0.000022126 -0.000010853 14 1 0.000114025 0.000031095 0.000091327 15 8 -0.002012955 -0.000361360 -0.000409919 16 16 -0.001522367 -0.000780400 -0.001362765 17 8 -0.000286734 -0.000391333 -0.000405931 18 1 0.000069996 0.000041648 0.000028856 19 1 0.000055024 0.000053219 0.000077871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012955 RMS 0.000495439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005555116 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.71974 # 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 2.544456 -1.184735 -0.243122 2 6 0 1.477993 -1.391378 0.554425 3 6 0 0.579165 -0.297080 0.954761 4 6 0 0.884455 1.057333 0.428519 5 6 0 2.058066 1.193000 -0.447965 6 6 0 2.841639 0.143429 -0.763422 7 1 0 -1.128742 0.216751 2.151085 8 1 0 3.213306 -1.995539 -0.530270 9 1 0 1.239050 -2.382708 0.939688 10 6 0 -0.484668 -0.550087 1.744442 11 6 0 0.116695 2.130004 0.694508 12 1 0 2.261003 2.192297 -0.834679 13 1 0 3.709173 0.245107 -1.412808 14 1 0 0.306343 3.111116 0.281326 15 8 0 -1.985897 1.096790 -0.513953 16 16 0 -2.116258 -0.306176 -0.380159 17 8 0 -1.811029 -1.433525 -1.172378 18 1 0 -0.767002 2.104139 1.318381 19 1 0 -0.717587 -1.537153 2.117160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466824 1.471614 0.000000 4 C 2.869421 2.522762 1.484778 0.000000 5 C 2.435603 2.832010 2.524901 1.471052 0.000000 6 C 1.457069 2.439649 2.874890 2.467087 1.347256 7 H 4.603126 3.454051 2.147594 2.779707 4.226566 8 H 1.089594 2.133748 3.468252 3.957632 3.392363 9 H 2.130320 1.090071 2.187582 3.495842 3.921996 10 C 3.678149 2.444576 1.348833 2.487960 3.782921 11 C 4.214341 3.777947 2.484421 1.345670 2.439701 12 H 3.440150 3.922429 3.496809 2.186024 1.090563 13 H 2.183845 3.395033 3.961855 3.468318 2.134380 14 H 4.872220 4.660450 3.484788 2.138668 2.698067 15 O 5.079646 4.396697 3.267956 3.021378 4.045645 16 S 4.744776 3.869077 3.007890 3.393729 4.435889 17 O 4.460455 3.715008 3.395475 4.004107 4.732156 18 H 4.921458 4.224012 2.776732 2.148247 3.454152 19 H 4.041789 2.698882 2.137877 3.485599 4.662387 6 7 8 9 10 6 C 0.000000 7 H 4.925815 0.000000 8 H 2.183501 5.562128 0.000000 9 H 3.442418 3.719019 2.491659 0.000000 10 C 4.223111 1.080846 4.575878 2.641464 0.000000 11 C 3.673875 2.708000 5.301809 4.656646 2.940558 12 H 2.130745 4.930309 4.305521 5.012328 4.659533 13 H 1.088418 6.008956 2.458709 4.305944 5.309318 14 H 4.040593 3.732668 5.931866 5.611192 4.021294 15 O 4.927092 2.934554 6.049336 4.961880 3.172733 16 S 4.992974 2.766918 5.592918 4.160778 2.689890 17 O 4.929640 3.772841 5.096283 3.829457 3.323783 18 H 4.604409 2.094394 6.005641 4.929447 2.702990 19 H 4.877520 1.801770 4.761399 2.435125 1.080495 11 12 13 14 15 11 C 0.000000 12 H 2.634455 0.000000 13 H 4.571598 2.494590 0.000000 14 H 1.081326 2.431130 4.760604 0.000000 15 O 2.636058 4.397632 5.828132 3.153464 0.000000 16 S 3.475048 5.060571 5.941879 4.240807 1.415347 17 O 4.460955 5.462790 5.774793 5.220180 2.620419 18 H 1.082039 3.716485 5.563410 1.800432 2.420310 19 H 4.020945 5.611965 5.935767 5.101482 3.933067 16 17 18 19 16 S 0.000000 17 O 1.411273 0.000000 18 H 3.242707 4.450723 0.000000 19 H 3.115796 3.468056 3.728203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376990 0.7496460 0.6477108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0504143673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109338256326E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109822 -0.000124601 -0.000252153 2 6 -0.000001414 0.000070564 -0.000051735 3 6 0.000384453 0.000257410 0.000260882 4 6 0.000613989 0.000236417 0.000331789 5 6 0.000641733 0.000067636 0.000331868 6 6 0.000223549 -0.000100828 -0.000003864 7 1 0.000055792 0.000049323 0.000042137 8 1 -0.000043364 -0.000015698 -0.000044544 9 1 -0.000018431 0.000009652 -0.000014046 10 6 0.000586928 0.000477989 0.000593075 11 6 0.000863069 0.000400765 0.000492877 12 1 0.000079670 0.000001251 0.000050135 13 1 0.000013648 -0.000020102 -0.000006183 14 1 0.000101649 0.000027696 0.000075883 15 8 -0.001844513 -0.000353450 -0.000341657 16 16 -0.001397683 -0.000740823 -0.001160184 17 8 -0.000259992 -0.000331148 -0.000394686 18 1 0.000064763 0.000039433 0.000025798 19 1 0.000045977 0.000048513 0.000064610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844513 RMS 0.000448437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005665904 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 3.98544 # 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 2.542918 -1.186558 -0.246544 2 6 0 1.477949 -1.390496 0.553544 3 6 0 0.584201 -0.293483 0.958399 4 6 0 0.892826 1.060901 0.433081 5 6 0 2.067032 1.194136 -0.443274 6 6 0 2.845082 0.141957 -0.763406 7 1 0 -1.120217 0.224988 2.156666 8 1 0 3.207205 -1.999543 -0.538014 9 1 0 1.235866 -2.381699 0.937199 10 6 0 -0.476558 -0.543396 1.752479 11 6 0 0.128817 2.135390 0.701176 12 1 0 2.274404 2.193831 -0.826569 13 1 0 3.712140 0.241676 -1.413763 14 1 0 0.323193 3.117432 0.292599 15 8 0 -2.005085 1.093259 -0.517326 16 16 0 -2.123547 -0.310216 -0.385961 17 8 0 -1.813725 -1.436855 -1.176592 18 1 0 -0.757290 2.109826 1.321585 19 1 0 -0.710669 -1.529362 2.127130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.466991 1.471777 0.000000 4 C 2.869802 2.523138 1.485114 0.000000 5 C 2.435749 2.832134 2.525170 1.471227 0.000000 6 C 1.457190 2.439636 2.875031 2.467255 1.347192 7 H 4.602873 3.454020 2.147021 2.778820 4.225813 8 H 1.089576 2.133722 3.468435 3.957991 3.392426 9 H 2.130257 1.090082 2.187639 3.496185 3.922134 10 C 3.677905 2.444406 1.348418 2.487929 3.782882 11 C 4.214427 3.778071 2.484544 1.345403 2.439755 12 H 3.440284 3.922557 3.497089 2.186094 1.090555 13 H 2.183880 3.394981 3.962013 3.468500 2.134340 14 H 4.872595 4.660790 3.485076 2.138583 2.698435 15 O 5.094627 4.409912 3.287129 3.049951 4.074040 16 S 4.750085 3.875622 3.023157 3.413106 4.452787 17 O 4.461836 3.718956 3.408157 4.019358 4.745539 18 H 4.921031 4.223557 2.776220 2.147688 3.453985 19 H 4.041989 2.699167 2.137760 3.485751 4.662621 6 7 8 9 10 6 C 0.000000 7 H 4.925172 0.000000 8 H 2.183565 5.562052 0.000000 9 H 3.442452 3.719281 2.491681 0.000000 10 C 4.222876 1.080777 4.575679 2.641295 0.000000 11 C 3.673809 2.707060 5.301861 4.656754 2.940682 12 H 2.130692 4.929451 4.305550 5.012476 4.659581 13 H 1.088437 6.008320 2.458649 4.305932 5.309107 14 H 4.040857 3.731543 5.932190 5.611500 4.021507 15 O 4.948702 2.947391 6.060843 4.969380 3.188581 16 S 5.003419 2.785330 5.594092 4.162625 2.709219 17 O 4.936380 3.788572 5.092557 3.828949 3.341517 18 H 4.603996 2.093249 6.005185 4.928917 2.702604 19 H 4.877691 1.801762 4.761702 2.435449 1.080417 11 12 13 14 15 11 C 0.000000 12 H 2.634571 0.000000 13 H 4.571577 2.494551 0.000000 14 H 1.081261 2.431626 4.760946 0.000000 15 O 2.669142 4.429551 5.849397 3.189692 0.000000 16 S 3.497998 5.079996 5.951151 4.265647 1.414578 17 O 4.478885 5.478795 5.780043 5.240846 2.621588 18 H 1.082010 3.716557 5.563085 1.800424 2.443767 19 H 4.021006 5.612234 5.935970 5.101673 3.942943 16 17 18 19 16 S 0.000000 17 O 1.410816 0.000000 18 H 3.261744 4.464962 0.000000 19 H 3.130202 3.484231 3.727569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320881 0.7452520 0.6444128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6657428290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000040 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111485646821E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098293 -0.000110479 -0.000225806 2 6 -0.000015249 0.000067477 -0.000062801 3 6 0.000346890 0.000239638 0.000221540 4 6 0.000568888 0.000218292 0.000293605 5 6 0.000609746 0.000061000 0.000313754 6 6 0.000226354 -0.000090001 0.000020295 7 1 0.000051243 0.000046098 0.000038238 8 1 -0.000040443 -0.000013064 -0.000039676 9 1 -0.000019405 0.000009840 -0.000015551 10 6 0.000514119 0.000442215 0.000500693 11 6 0.000782791 0.000364626 0.000414467 12 1 0.000075602 -0.000000394 0.000048036 13 1 0.000015715 -0.000018279 -0.000001883 14 1 0.000091105 0.000024674 0.000063267 15 8 -0.001690094 -0.000344465 -0.000280549 16 16 -0.001281227 -0.000699891 -0.000983518 17 8 -0.000235901 -0.000278795 -0.000380049 18 1 0.000059861 0.000037253 0.000022587 19 1 0.000038299 0.000044256 0.000053350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690094 RMS 0.000406127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005885906 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 4.25115 # 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 2.541414 -1.188353 -0.249897 2 6 0 1.477687 -1.389570 0.552403 3 6 0 0.589196 -0.289781 0.961781 4 6 0 0.901369 1.064514 0.437511 5 6 0 2.076388 1.195286 -0.438388 6 6 0 2.848921 0.140498 -0.763029 7 1 0 -1.111562 0.233427 2.162244 8 1 0 3.201058 -2.003552 -0.545636 9 1 0 1.232183 -2.380664 0.934192 10 6 0 -0.468746 -0.536579 1.759963 11 6 0 0.140939 2.140814 0.707354 12 1 0 2.288422 2.195360 -0.818106 13 1 0 3.715744 0.238258 -1.414026 14 1 0 0.339897 3.123613 0.302981 15 8 0 -2.024470 1.089525 -0.520357 16 16 0 -2.130910 -0.314441 -0.391372 17 8 0 -1.816423 -1.439948 -1.181047 18 1 0 -0.747360 2.115795 1.324603 19 1 0 -0.704313 -1.521512 2.136206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467134 1.471919 0.000000 4 C 2.870138 2.523465 1.485404 0.000000 5 C 2.435881 2.832242 2.525399 1.471384 0.000000 6 C 1.457296 2.439621 2.875146 2.467400 1.347137 7 H 4.602621 3.453972 2.146494 2.778003 4.225102 8 H 1.089560 2.133698 3.468593 3.958305 3.392485 9 H 2.130201 1.090093 2.187690 3.496482 3.922254 10 C 3.677691 2.444258 1.348052 2.487889 3.782831 11 C 4.214495 3.778164 2.484645 1.345173 2.439818 12 H 3.440404 3.922666 3.497326 2.186162 1.090546 13 H 2.183911 3.394932 3.962144 3.468660 2.134306 14 H 4.872925 4.661073 3.485315 2.138512 2.698791 15 O 5.109713 4.422876 3.306126 3.078744 4.103040 16 S 4.755455 3.881828 3.038192 3.432678 4.470218 17 O 4.463304 3.722708 3.420761 4.034657 4.759200 18 H 4.920618 4.223116 2.775755 2.147191 3.453842 19 H 4.042180 2.699438 2.137663 3.485873 4.662813 6 7 8 9 10 6 C 0.000000 7 H 4.924559 0.000000 8 H 2.183623 5.561958 0.000000 9 H 3.442478 3.719506 2.491701 0.000000 10 C 4.222657 1.080718 4.575506 2.641156 0.000000 11 C 3.673753 2.706213 5.301895 4.656827 2.940771 12 H 2.130645 4.928647 4.305578 5.012602 4.659603 13 H 1.088456 6.007713 2.458600 4.305921 5.308911 14 H 4.041108 3.730519 5.932471 5.611743 4.021654 15 O 4.970863 2.960178 6.072389 4.976315 3.203802 16 S 5.014362 2.803602 5.595246 4.163748 2.727705 17 O 4.943480 3.804551 5.088862 3.827948 3.358846 18 H 4.603612 2.092270 6.004733 4.928403 2.702267 19 H 4.877839 1.801761 4.761991 2.435774 1.080345 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571565 2.494517 0.000000 14 H 1.081201 2.432126 4.761274 0.000000 15 O 2.702124 4.462349 5.871401 3.225775 0.000000 16 S 3.520906 5.100167 5.961096 4.290365 1.413892 17 O 4.496575 5.495175 5.785804 5.261002 2.622600 18 H 1.081987 3.716652 5.562781 1.800427 2.467410 19 H 4.021033 5.612446 5.936147 5.101791 3.951918 16 17 18 19 16 S 0.000000 17 O 1.410410 0.000000 18 H 3.280979 4.479340 0.000000 19 H 3.143382 3.499658 3.727003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268778 0.7408688 0.6410584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2867821359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113433432666E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085873 -0.000097012 -0.000200380 2 6 -0.000027785 0.000064031 -0.000073085 3 6 0.000310899 0.000222091 0.000184752 4 6 0.000525181 0.000201188 0.000257550 5 6 0.000576941 0.000054704 0.000294868 6 6 0.000228370 -0.000080523 0.000041838 7 1 0.000047069 0.000042834 0.000034430 8 1 -0.000037272 -0.000010644 -0.000035014 9 1 -0.000020189 0.000010110 -0.000017036 10 6 0.000450358 0.000408392 0.000420980 11 6 0.000710901 0.000332304 0.000347226 12 1 0.000071328 -0.000001951 0.000045684 13 1 0.000017513 -0.000016669 0.000001982 14 1 0.000082005 0.000021944 0.000052948 15 8 -0.001548764 -0.000334523 -0.000225923 16 16 -0.001173279 -0.000658107 -0.000831357 17 8 -0.000214470 -0.000233691 -0.000362645 18 1 0.000055255 0.000035074 0.000019353 19 1 0.000031811 0.000040447 0.000043829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548764 RMS 0.000368178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006206123 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 4.51685 # 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 2.539972 -1.190112 -0.253151 2 6 0 1.477198 -1.388608 0.550975 3 6 0 0.594116 -0.285991 0.964868 4 6 0 0.910048 1.068163 0.441776 5 6 0 2.086109 1.196443 -0.433332 6 6 0 2.853175 0.139058 -0.762263 7 1 0 -1.102808 0.242046 2.167776 8 1 0 3.194929 -2.007541 -0.553065 9 1 0 1.227976 -2.379609 0.930619 10 6 0 -0.461228 -0.529652 1.766897 11 6 0 0.153058 2.146277 0.713049 12 1 0 2.303005 2.196865 -0.809340 13 1 0 3.720022 0.234860 -1.413549 14 1 0 0.356501 3.129683 0.312550 15 8 0 -2.044032 1.085597 -0.523019 16 16 0 -2.138335 -0.318836 -0.396400 17 8 0 -1.819127 -1.442813 -1.185713 18 1 0 -0.737264 2.122018 1.327374 19 1 0 -0.698498 -1.513614 2.144420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467258 1.472041 0.000000 4 C 2.870433 2.523749 1.485655 0.000000 5 C 2.436002 2.832335 2.525592 1.471526 0.000000 6 C 1.457390 2.439605 2.875238 2.467527 1.347090 7 H 4.602370 3.453912 2.146011 2.777254 4.224432 8 H 1.089544 2.133678 3.468729 3.958579 3.392541 9 H 2.130152 1.090103 2.187736 3.496739 3.922359 10 C 3.677500 2.444129 1.347729 2.487842 3.782769 11 C 4.214546 3.778231 2.484728 1.344973 2.439889 12 H 3.440511 3.922759 3.497526 2.186227 1.090537 13 H 2.183939 3.394888 3.962251 3.468800 2.134277 14 H 4.873213 4.661305 3.485514 2.138452 2.699130 15 O 5.124917 4.435562 3.324889 3.107688 4.132602 16 S 4.760903 3.887674 3.052936 3.452383 4.488136 17 O 4.464893 3.726228 3.433217 4.049953 4.773114 18 H 4.920218 4.222692 2.775336 2.146749 3.453724 19 H 4.042362 2.699694 2.137582 3.485971 4.662966 6 7 8 9 10 6 C 0.000000 7 H 4.923976 0.000000 8 H 2.183677 5.561849 0.000000 9 H 3.442500 3.719702 2.491718 0.000000 10 C 4.222451 1.080669 4.575354 2.641044 0.000000 11 C 3.673705 2.705462 5.301908 4.656869 2.940840 12 H 2.130605 4.927890 4.305606 5.012710 4.659601 13 H 1.088473 6.007131 2.458560 4.305910 5.308725 14 H 4.041343 3.729597 5.932710 5.611932 4.021758 15 O 4.993577 2.972854 6.084006 4.982645 3.218386 16 S 5.025804 2.821685 5.596426 4.164111 2.745356 17 O 4.950963 3.820701 5.085265 3.826393 3.375745 18 H 4.603256 2.091457 6.004286 4.927903 2.701986 19 H 4.877962 1.801764 4.762265 2.436096 1.080279 11 12 13 14 15 11 C 0.000000 12 H 2.634863 0.000000 13 H 4.571560 2.494488 0.000000 14 H 1.081146 2.432626 4.761585 0.000000 15 O 2.734979 4.495957 5.894159 3.261751 0.000000 16 S 3.543747 5.121013 5.971727 4.314986 1.413279 17 O 4.514020 5.511886 5.792121 5.280708 2.623472 18 H 1.081969 3.716771 5.562501 1.800438 2.491137 19 H 4.021041 5.612609 5.936297 5.101861 3.959999 16 17 18 19 16 S 0.000000 17 O 1.410048 0.000000 18 H 3.300327 4.493779 0.000000 19 H 3.155375 3.514344 3.726511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220782 0.7365028 0.6376520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9140335630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115202226399E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073344 -0.000084415 -0.000176624 2 6 -0.000038482 0.000060483 -0.000082003 3 6 0.000277257 0.000205107 0.000151252 4 6 0.000483529 0.000185109 0.000224240 5 6 0.000544152 0.000048890 0.000276162 6 6 0.000229249 -0.000072373 0.000060450 7 1 0.000043253 0.000039582 0.000030760 8 1 -0.000034024 -0.000008460 -0.000030700 9 1 -0.000020703 0.000010494 -0.000018390 10 6 0.000394608 0.000376614 0.000352352 11 6 0.000645968 0.000303007 0.000289381 12 1 0.000066991 -0.000003385 0.000043269 13 1 0.000018966 -0.000015274 0.000005374 14 1 0.000074025 0.000019449 0.000044445 15 8 -0.001419256 -0.000323782 -0.000177244 16 16 -0.001073860 -0.000615969 -0.000701440 17 8 -0.000195566 -0.000195008 -0.000343210 18 1 0.000050894 0.000032880 0.000016135 19 1 0.000026344 0.000037051 0.000035793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419256 RMS 0.000334171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006618895 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 4.78256 # 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 2.538618 -1.191827 -0.256282 2 6 0 1.476477 -1.387613 0.549244 3 6 0 0.598936 -0.282129 0.967630 4 6 0 0.918834 1.071839 0.445847 5 6 0 2.096175 1.197599 -0.428120 6 6 0 2.857855 0.137641 -0.761093 7 1 0 -1.093984 0.250823 2.173222 8 1 0 3.188874 -2.011488 -0.560255 9 1 0 1.223240 -2.378536 0.926452 10 6 0 -0.454002 -0.522634 1.773286 11 6 0 0.165161 2.151770 0.718259 12 1 0 2.318111 2.198336 -0.800304 13 1 0 3.724994 0.231490 -1.412300 14 1 0 0.373025 3.135659 0.321367 15 8 0 -2.063748 1.081485 -0.525284 16 16 0 -2.145811 -0.323381 -0.401056 17 8 0 -1.821840 -1.445457 -1.190559 18 1 0 -0.727060 2.128462 1.329832 19 1 0 -0.693203 -1.505679 2.151806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467363 1.472148 0.000000 4 C 2.870691 2.523996 1.485873 0.000000 5 C 2.436112 2.832417 2.525755 1.471653 0.000000 6 C 1.457474 2.439587 2.875310 2.467637 1.347049 7 H 4.602122 3.453845 2.145568 2.776567 4.223798 8 H 1.089530 2.133661 3.468847 3.958816 3.392594 9 H 2.130108 1.090112 2.187779 3.496960 3.922451 10 C 3.677328 2.444017 1.347443 2.487793 3.782696 11 C 4.214579 3.778273 2.484796 1.344799 2.439967 12 H 3.440608 3.922837 3.497693 2.186290 1.090528 13 H 2.183964 3.394846 3.962337 3.468924 2.134252 14 H 4.873459 4.661493 3.485680 2.138400 2.699454 15 O 5.140242 4.447948 3.343370 3.136716 4.162677 16 S 4.766450 3.893152 3.067351 3.472165 4.506502 17 O 4.466632 3.729498 3.445471 4.065206 4.787264 18 H 4.919830 4.222283 2.774959 2.146357 3.453629 19 H 4.042532 2.699936 2.137515 3.486051 4.663084 6 7 8 9 10 6 C 0.000000 7 H 4.923418 0.000000 8 H 2.183727 5.561728 0.000000 9 H 3.442517 3.719877 2.491734 0.000000 10 C 4.222254 1.080630 4.575221 2.640955 0.000000 11 C 3.673663 2.704804 5.301901 4.656882 2.940898 12 H 2.130569 4.927175 4.305632 5.012802 4.659576 13 H 1.088490 6.006571 2.458528 4.305900 5.308547 14 H 4.041560 3.728775 5.932907 5.612071 4.021834 15 O 5.016834 2.985360 6.095715 4.988344 3.232322 16 S 5.037742 2.839535 5.597671 4.163706 2.762188 17 O 4.958849 3.836947 5.081823 3.824250 3.392192 18 H 4.602928 2.090805 6.003845 4.927414 2.701762 19 H 4.878062 1.801772 4.762524 2.436416 1.080218 11 12 13 14 15 11 C 0.000000 12 H 2.635032 0.000000 13 H 4.571561 2.494462 0.000000 14 H 1.081096 2.433121 4.761879 0.000000 15 O 2.767661 4.530307 5.917671 3.297622 0.000000 16 S 3.566487 5.142476 5.983047 4.339514 1.412732 17 O 4.531204 5.528899 5.799025 5.299998 2.624223 18 H 1.081953 3.716911 5.562246 1.800454 2.514826 19 H 4.021042 5.612725 5.936419 5.101898 3.967193 16 17 18 19 16 S 0.000000 17 O 1.409726 0.000000 18 H 3.319693 4.508194 0.000000 19 H 3.166229 3.528293 3.726092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176968 0.7321590 0.6341985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5479512877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116810417722E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061295 -0.000072790 -0.000154983 2 6 -0.000047034 0.000057015 -0.000089224 3 6 0.000246438 0.000188868 0.000121409 4 6 0.000444316 0.000170010 0.000193989 5 6 0.000511995 0.000043611 0.000258309 6 6 0.000228756 -0.000065438 0.000076039 7 1 0.000039762 0.000036376 0.000027269 8 1 -0.000030828 -0.000006507 -0.000026804 9 1 -0.000020901 0.000010998 -0.000019544 10 6 0.000345875 0.000346821 0.000293371 11 6 0.000586757 0.000276163 0.000239263 12 1 0.000062693 -0.000004693 0.000040924 13 1 0.000020026 -0.000014075 0.000008291 14 1 0.000066922 0.000017149 0.000037374 15 8 -0.001300212 -0.000312402 -0.000134041 16 16 -0.000982788 -0.000573953 -0.000591132 17 8 -0.000178968 -0.000161839 -0.000322475 18 1 0.000046741 0.000030672 0.000012946 19 1 0.000021748 0.000034014 0.000029018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300212 RMS 0.000303665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007137750 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 5.04826 # 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 2.537372 -1.193492 -0.259280 2 6 0 1.475531 -1.386585 0.547204 3 6 0 0.603639 -0.278208 0.970053 4 6 0 0.927700 1.075530 0.449706 5 6 0 2.106568 1.198750 -0.422757 6 6 0 2.862964 0.136249 -0.759510 7 1 0 -1.085119 0.259732 2.178541 8 1 0 3.182931 -2.015379 -0.567180 9 1 0 1.217984 -2.377444 0.921680 10 6 0 -0.447061 -0.515542 1.779137 11 6 0 0.177225 2.157281 0.722974 12 1 0 2.333708 2.199763 -0.791008 13 1 0 3.730671 0.228151 -1.410265 14 1 0 0.389472 3.141544 0.329469 15 8 0 -2.083590 1.077199 -0.527128 16 16 0 -2.153332 -0.328056 -0.405358 17 8 0 -1.824569 -1.447888 -1.195556 18 1 0 -0.716817 2.135086 1.331900 19 1 0 -0.688404 -1.497718 2.158393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467454 1.472242 0.000000 4 C 2.870917 2.524210 1.486063 0.000000 5 C 2.436213 2.832488 2.525890 1.471769 0.000000 6 C 1.457549 2.439568 2.875363 2.467732 1.347013 7 H 4.601877 3.453773 2.145164 2.775939 4.223195 8 H 1.089517 2.133647 3.468947 3.959020 3.392644 9 H 2.130070 1.090122 2.187819 3.497150 3.922532 10 C 3.677173 2.443918 1.347188 2.487743 3.782612 11 C 4.214594 3.778291 2.484851 1.344647 2.440051 12 H 3.440697 3.922904 3.497831 2.186351 1.090518 13 H 2.183987 3.394807 3.962404 3.469033 2.134232 14 H 4.873668 4.661640 3.485817 2.138354 2.699762 15 O 5.155683 4.460018 3.361529 3.165766 4.193219 16 S 4.772109 3.898270 3.081416 3.491983 4.525283 17 O 4.468542 3.732510 3.457485 4.080382 4.801640 18 H 4.919454 4.221884 2.774621 2.146011 3.453557 19 H 4.042688 2.700166 2.137459 3.486116 4.663169 6 7 8 9 10 6 C 0.000000 7 H 4.922881 0.000000 8 H 2.183774 5.561598 0.000000 9 H 3.442530 3.720038 2.491750 0.000000 10 C 4.222064 1.080597 4.575102 2.640888 0.000000 11 C 3.673626 2.704235 5.301873 4.656866 2.940952 12 H 2.130539 4.926493 4.305659 5.012881 4.659528 13 H 1.088506 6.006027 2.458503 4.305891 5.308372 14 H 4.041761 3.728047 5.933064 5.612163 4.021890 15 O 5.040613 2.997639 6.107526 4.993395 3.245598 16 S 5.050170 2.857115 5.599013 4.162546 2.778224 17 O 4.967151 3.853217 5.078578 3.821504 3.408166 18 H 4.602627 2.090311 6.003407 4.926932 2.701595 19 H 4.878137 1.801781 4.762768 2.436738 1.080163 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571568 2.494441 0.000000 14 H 1.081049 2.433614 4.762158 0.000000 15 O 2.800110 4.565337 5.941922 3.333364 0.000000 16 S 3.589084 5.164506 5.995056 4.363937 1.412244 17 O 4.548096 5.546196 5.806539 5.318887 2.624871 18 H 1.081940 3.717073 5.562016 1.800473 2.538342 19 H 4.021040 5.612798 5.936512 5.101914 3.973507 16 17 18 19 16 S 0.000000 17 O 1.409440 0.000000 18 H 3.338968 4.522483 0.000000 19 H 3.175995 3.541515 3.725742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137386 0.7278413 0.6307030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1889334363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118274182450E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050088 -0.000062160 -0.000135608 2 6 -0.000053348 0.000053711 -0.000094670 3 6 0.000218615 0.000173467 0.000095293 4 6 0.000407701 0.000155836 0.000166846 5 6 0.000480881 0.000038863 0.000241708 6 6 0.000226793 -0.000059559 0.000088711 7 1 0.000036570 0.000033238 0.000023968 8 1 -0.000027778 -0.000004763 -0.000023353 9 1 -0.000020772 0.000011616 -0.000020468 10 6 0.000303289 0.000318887 0.000242803 11 6 0.000532273 0.000251361 0.000195443 12 1 0.000058499 -0.000005891 0.000038745 13 1 0.000020688 -0.000013054 0.000010763 14 1 0.000060498 0.000015021 0.000031417 15 8 -0.001190347 -0.000300490 -0.000095855 16 16 -0.000899689 -0.000532508 -0.000497745 17 8 -0.000164447 -0.000133316 -0.000301096 18 1 0.000042770 0.000028456 0.000009792 19 1 0.000017894 0.000031285 0.000023306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190347 RMS 0.000276228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007780116 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 5.31397 # 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 2.536250 -1.195103 -0.262137 2 6 0 1.474373 -1.385527 0.544856 3 6 0 0.608217 -0.274242 0.972128 4 6 0 0.936626 1.079229 0.453343 5 6 0 2.117278 1.199891 -0.417241 6 6 0 2.868502 0.134883 -0.757511 7 1 0 -1.076240 0.268746 2.183699 8 1 0 3.177132 -2.019200 -0.573833 9 1 0 1.212231 -2.376330 0.916307 10 6 0 -0.440396 -0.508394 1.784460 11 6 0 0.189218 2.162794 0.727174 12 1 0 2.349776 2.201144 -0.781447 13 1 0 3.737052 0.224845 -1.407437 14 1 0 0.405827 3.147337 0.336876 15 8 0 -2.103523 1.072752 -0.528527 16 16 0 -2.160893 -0.332842 -0.409323 17 8 0 -1.827322 -1.450111 -1.200677 18 1 0 -0.706614 2.141845 1.333490 19 1 0 -0.684075 -1.489744 2.164215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467530 1.472325 0.000000 4 C 2.871114 2.524394 1.486228 0.000000 5 C 2.436307 2.832551 2.526001 1.471875 0.000000 6 C 1.457618 2.439550 2.875400 2.467813 1.346983 7 H 4.601636 3.453701 2.144793 2.775364 4.222616 8 H 1.089505 2.133634 3.469034 3.959194 3.392692 9 H 2.130036 1.090131 2.187857 3.497310 3.922603 10 C 3.677030 2.443833 1.346960 2.487692 3.782516 11 C 4.214590 3.778286 2.484896 1.344513 2.440140 12 H 3.440777 3.922960 3.497941 2.186411 1.090508 13 H 2.184008 3.394770 3.962453 3.469130 2.134215 14 H 4.873838 4.661748 3.485930 2.138312 2.700056 15 O 5.171230 4.471759 3.379333 3.194780 4.224182 16 S 4.777898 3.903045 3.095126 3.511803 4.544456 17 O 4.470642 3.735270 3.469235 4.095455 4.816238 18 H 4.919087 4.221492 2.774318 2.145705 3.453506 19 H 4.042832 2.700386 2.137413 3.486169 4.663221 6 7 8 9 10 6 C 0.000000 7 H 4.922360 0.000000 8 H 2.183819 5.561461 0.000000 9 H 3.442541 3.720189 2.491765 0.000000 10 C 4.221875 1.080572 4.574996 2.640843 0.000000 11 C 3.673591 2.703751 5.301823 4.656820 2.941006 12 H 2.130513 4.925834 4.305685 5.012948 4.659457 13 H 1.088521 6.005495 2.458484 4.305882 5.308194 14 H 4.041946 3.727407 5.933180 5.612211 4.021935 15 O 5.064885 3.009636 6.119439 4.997793 3.258209 16 S 5.063084 2.874394 5.600480 4.160661 2.793494 17 O 4.975878 3.869443 5.075564 3.818165 3.423658 18 H 4.602351 2.089972 6.002971 4.926450 2.701484 19 H 4.878186 1.801793 4.762998 2.437065 1.080111 11 12 13 14 15 11 C 0.000000 12 H 2.635416 0.000000 13 H 4.571580 2.494426 0.000000 14 H 1.081007 2.434104 4.762421 0.000000 15 O 2.832250 4.600990 5.966888 3.368926 0.000000 16 S 3.611488 5.187070 6.007745 4.388224 1.411806 17 O 4.564661 5.563772 5.814678 5.337372 2.625435 18 H 1.081930 3.717256 5.561811 1.800494 2.561528 19 H 4.021040 5.612827 5.936572 5.101918 3.978954 16 17 18 19 16 S 0.000000 17 O 1.409184 0.000000 18 H 3.358035 4.536534 0.000000 19 H 3.184731 3.554023 3.725459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102074 0.7235522 0.6271706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8373213062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 -0.000015 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119607635248E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039911 -0.000052480 -0.000118481 2 6 -0.000057500 0.000050603 -0.000098439 3 6 0.000193760 0.000158917 0.000072753 4 6 0.000373662 0.000142505 0.000142658 5 6 0.000451047 0.000034614 0.000226543 6 6 0.000223435 -0.000054562 0.000098752 7 1 0.000033645 0.000030191 0.000020892 8 1 -0.000024925 -0.000003199 -0.000020332 9 1 -0.000020333 0.000012326 -0.000021154 10 6 0.000266092 0.000292668 0.000199545 11 6 0.000481746 0.000228295 0.000156749 12 1 0.000054445 -0.000007007 0.000036777 13 1 0.000020963 -0.000012187 0.000012835 14 1 0.000054617 0.000013047 0.000026329 15 8 -0.001088535 -0.000288138 -0.000062228 16 16 -0.000824076 -0.000492022 -0.000418733 17 8 -0.000151774 -0.000108636 -0.000279630 18 1 0.000038963 0.000026246 0.000006661 19 1 0.000014678 0.000028817 0.000018503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088535 RMS 0.000251469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008561875 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.57967 # 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 2.535262 -1.196657 -0.264857 2 6 0 1.473019 -1.384437 0.542205 3 6 0 0.612667 -0.270243 0.973854 4 6 0 0.945592 1.082926 0.456749 5 6 0 2.128299 1.201023 -0.411560 6 6 0 2.874468 0.133546 -0.755093 7 1 0 -1.067367 0.277837 2.188668 8 1 0 3.171499 -2.022942 -0.580216 9 1 0 1.206012 -2.375187 0.910341 10 6 0 -0.433997 -0.501210 1.789267 11 6 0 0.201103 2.168289 0.730832 12 1 0 2.366302 2.202480 -0.771597 13 1 0 3.744134 0.221574 -1.403815 14 1 0 0.422061 3.153029 0.343591 15 8 0 -2.123512 1.068158 -0.529458 16 16 0 -2.168496 -0.337720 -0.412968 17 8 0 -1.830108 -1.452129 -1.205898 18 1 0 -0.696536 2.148692 1.334500 19 1 0 -0.680186 -1.481770 2.169305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472398 0.000000 4 C 2.871283 2.524552 1.486372 0.000000 5 C 2.436393 2.832607 2.526091 1.471972 0.000000 6 C 1.457680 2.439531 2.875421 2.467883 1.346956 7 H 4.601397 3.453630 2.144453 2.774837 4.222054 8 H 1.089493 2.133624 3.469108 3.959340 3.392737 9 H 2.130007 1.090139 2.187895 3.497444 3.922667 10 C 3.676897 2.443760 1.346756 2.487641 3.782406 11 C 4.214565 3.778255 2.484931 1.344395 2.440235 12 H 3.440852 3.923009 3.498026 2.186469 1.090498 13 H 2.184028 3.394736 3.962484 3.469216 2.134201 14 H 4.873971 4.661819 3.486022 2.138274 2.700338 15 O 5.186866 4.483159 3.396754 3.223697 4.255519 16 S 4.783833 3.907506 3.108488 3.531598 4.564009 17 O 4.472950 3.737792 3.480708 4.110403 4.831063 18 H 4.918722 4.221102 2.774045 2.145435 3.453476 19 H 4.042962 2.700596 2.137375 3.486211 4.663242 6 7 8 9 10 6 C 0.000000 7 H 4.921851 0.000000 8 H 2.183861 5.561321 0.000000 9 H 3.442551 3.720337 2.491782 0.000000 10 C 4.221685 1.080552 4.574901 2.640820 0.000000 11 C 3.673559 2.703352 5.301746 4.656742 2.941065 12 H 2.130491 4.925191 4.305712 5.013005 4.659360 13 H 1.088535 6.004968 2.458471 4.305874 5.308010 14 H 4.042114 3.726853 5.933254 5.612215 4.021974 15 O 5.089618 3.021301 6.131444 5.001537 3.270147 16 S 5.076478 2.891350 5.602097 4.158092 2.808034 17 O 4.985041 3.885568 5.072807 3.814253 3.438661 18 H 4.602096 2.089789 6.002530 4.925960 2.701429 19 H 4.878208 1.801805 4.763214 2.437402 1.080063 11 12 13 14 15 11 C 0.000000 12 H 2.635630 0.000000 13 H 4.571595 2.494415 0.000000 14 H 1.080967 2.434597 4.762670 0.000000 15 O 2.863993 4.637213 5.992534 3.404239 0.000000 16 S 3.633642 5.210146 6.021111 4.412334 1.411412 17 O 4.580848 5.581634 5.823455 5.355433 2.625929 18 H 1.081922 3.717461 5.561628 1.800515 2.584212 19 H 4.021045 5.612814 5.936596 5.101915 3.983547 16 17 18 19 16 S 0.000000 17 O 1.408955 0.000000 18 H 3.376767 4.550222 0.000000 19 H 3.192499 3.565837 3.725241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071067 0.7192934 0.6236060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4934088143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 -0.000010 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120823077349E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030778 -0.000043673 -0.000103433 2 6 -0.000059707 0.000047668 -0.000100750 3 6 0.000171715 0.000145202 0.000053503 4 6 0.000342093 0.000129959 0.000121140 5 6 0.000422578 0.000030817 0.000212846 6 6 0.000218852 -0.000050284 0.000106531 7 1 0.000030965 0.000027256 0.000018058 8 1 -0.000022292 -0.000001789 -0.000017709 9 1 -0.000019619 0.000013100 -0.000021630 10 6 0.000233643 0.000268038 0.000162657 11 6 0.000434577 0.000206731 0.000122224 12 1 0.000050542 -0.000008076 0.000035042 13 1 0.000020892 -0.000011452 0.000014571 14 1 0.000049177 0.000011216 0.000021930 15 8 -0.000993874 -0.000275402 -0.000032701 16 16 -0.000755354 -0.000452829 -0.000351830 17 8 -0.000140753 -0.000087116 -0.000258483 18 1 0.000035334 0.000024059 0.000003564 19 1 0.000012008 0.000026573 0.000014471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993874 RMS 0.000229045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009509551 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.84538 # 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 2.534422 -1.198152 -0.267441 2 6 0 1.471488 -1.383317 0.539254 3 6 0 0.616991 -0.266222 0.975234 4 6 0 0.954582 1.086611 0.459916 5 6 0 2.139625 1.202144 -0.405699 6 6 0 2.880862 0.132238 -0.752252 7 1 0 -1.058516 0.286976 2.193425 8 1 0 3.166050 -2.026596 -0.586342 9 1 0 1.199361 -2.374013 0.903792 10 6 0 -0.427849 -0.494008 1.793573 11 6 0 0.212833 2.173743 0.733906 12 1 0 2.383280 2.203771 -0.761426 13 1 0 3.751913 0.218343 -1.399395 14 1 0 0.438133 3.158607 0.349597 15 8 0 -2.143516 1.063430 -0.529897 16 16 0 -2.176145 -0.342671 -0.416309 17 8 0 -1.832940 -1.453943 -1.211202 18 1 0 -0.686680 2.155577 1.334814 19 1 0 -0.676703 -1.473811 2.173697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467646 1.472462 0.000000 4 C 2.871426 2.524684 1.486498 0.000000 5 C 2.436473 2.832658 2.526160 1.472061 0.000000 6 C 1.457737 2.439514 2.875428 2.467941 1.346934 7 H 4.601160 3.453561 2.144142 2.774353 4.221503 8 H 1.089482 2.133616 3.469170 3.959458 3.392779 9 H 2.129983 1.090147 2.187931 3.497551 3.922724 10 C 3.676771 2.443700 1.346572 2.487591 3.782281 11 C 4.214517 3.778198 2.484957 1.344291 2.440334 12 H 3.440921 3.923051 3.498089 2.186527 1.090488 13 H 2.184046 3.394703 3.962499 3.469292 2.134190 14 H 4.874066 4.661853 3.486096 2.138237 2.700610 15 O 5.202571 4.494208 3.413765 3.252458 4.287186 16 S 4.789933 3.911684 3.121514 3.551348 4.583932 17 O 4.475485 3.740097 3.491898 4.125207 4.846123 18 H 4.918355 4.220708 2.773800 2.145198 3.453465 19 H 4.043077 2.700800 2.137343 3.486245 4.663232 6 7 8 9 10 6 C 0.000000 7 H 4.921347 0.000000 8 H 2.183901 5.561177 0.000000 9 H 3.442560 3.720487 2.491800 0.000000 10 C 4.221489 1.080537 4.574815 2.640822 0.000000 11 C 3.673525 2.703038 5.301641 4.656628 2.941133 12 H 2.130474 4.924551 4.305739 5.013055 4.659235 13 H 1.088548 6.004439 2.458463 4.305868 5.307814 14 H 4.042265 3.726382 5.933283 5.612173 4.022013 15 O 5.114776 3.032587 6.143528 5.004628 3.281407 16 S 5.090355 2.907965 5.603888 4.154884 2.821882 17 O 4.994650 3.901541 5.070334 3.809800 3.453176 18 H 4.601858 2.089771 6.002078 4.925455 2.701435 19 H 4.878201 1.801817 4.763417 2.437753 1.080018 11 12 13 14 15 11 C 0.000000 12 H 2.635861 0.000000 13 H 4.571613 2.494410 0.000000 14 H 1.080931 2.435094 4.762905 0.000000 15 O 2.895233 4.673957 6.018827 3.439213 0.000000 16 S 3.655482 5.233720 6.035152 4.436215 1.411058 17 O 4.596601 5.599793 5.832884 5.373033 2.626367 18 H 1.081917 3.717687 5.561464 1.800535 2.606205 19 H 4.021061 5.612758 5.936583 5.101912 3.987299 16 17 18 19 16 S 0.000000 17 O 1.408748 0.000000 18 H 3.395023 4.563414 0.000000 19 H 3.199365 3.576985 3.725088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044408 0.7150654 0.6200143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1574624090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.121931292246E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.25D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022626 -0.000035637 -0.000090249 2 6 -0.000060235 0.000044871 -0.000101864 3 6 0.000152224 0.000132256 0.000037159 4 6 0.000312820 0.000118159 0.000101964 5 6 0.000395485 0.000027440 0.000200565 6 6 0.000213291 -0.000046617 0.000112451 7 1 0.000028512 0.000024447 0.000015475 8 1 -0.000019873 -0.000000508 -0.000015437 9 1 -0.000018673 0.000013924 -0.000021932 10 6 0.000205398 0.000244891 0.000131318 11 6 0.000390358 0.000186491 0.000091131 12 1 0.000046785 -0.000009121 0.000033545 13 1 0.000020523 -0.000010832 0.000016041 14 1 0.000044101 0.000009517 0.000018076 15 8 -0.000905669 -0.000262328 -0.000006822 16 16 -0.000692924 -0.000415169 -0.000295037 17 8 -0.000131208 -0.000068211 -0.000237986 18 1 0.000031901 0.000021908 0.000000499 19 1 0.000009810 0.000024518 0.000011103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905669 RMS 0.000208676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010647886 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.11108 # 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 2.533742 -1.199585 -0.269895 2 6 0 1.469801 -1.382168 0.536008 3 6 0 0.621193 -0.262192 0.976271 4 6 0 0.963577 1.090274 0.462838 5 6 0 2.151257 1.203254 -0.399635 6 6 0 2.887684 0.130962 -0.748980 7 1 0 -1.049698 0.296134 2.197955 8 1 0 3.160805 -2.030154 -0.592225 9 1 0 1.192313 -2.372804 0.896667 10 6 0 -0.421934 -0.486807 1.797394 11 6 0 0.224355 2.179132 0.736347 12 1 0 2.400710 2.205020 -0.750890 13 1 0 3.760390 0.215156 -1.394163 14 1 0 0.453989 3.164055 0.354860 15 8 0 -2.163494 1.058583 -0.529817 16 16 0 -2.183845 -0.347677 -0.419360 17 8 0 -1.835832 -1.455550 -1.216573 18 1 0 -0.677146 2.162445 1.334306 19 1 0 -0.673590 -1.465883 2.177429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467687 1.472520 0.000000 4 C 2.871544 2.524793 1.486608 0.000000 5 C 2.436548 2.832705 2.526212 1.472143 0.000000 6 C 1.457791 2.439497 2.875421 2.467989 1.346914 7 H 4.600923 3.453497 2.143855 2.773908 4.220953 8 H 1.089472 2.133609 3.469222 3.959550 3.392818 9 H 2.129962 1.090154 2.187967 3.497633 3.922775 10 C 3.676650 2.443650 1.346406 2.487542 3.782136 11 C 4.214441 3.778111 2.484976 1.344198 2.440439 12 H 3.440987 3.923087 3.498129 2.186584 1.090478 13 H 2.184064 3.394672 3.962496 3.469358 2.134182 14 H 4.874120 4.661848 3.486154 2.138202 2.700874 15 O 5.218324 4.504895 3.430339 3.280997 4.319137 16 S 4.796219 3.915614 3.134220 3.571029 4.604225 17 O 4.478268 3.742210 3.502804 4.139846 4.861430 18 H 4.917978 4.220301 2.773578 2.144990 3.453471 19 H 4.043178 2.701000 2.137316 3.486270 4.663188 6 7 8 9 10 6 C 0.000000 7 H 4.920842 0.000000 8 H 2.183939 5.561030 0.000000 9 H 3.442569 3.720645 2.491820 0.000000 10 C 4.221283 1.080525 4.574736 2.640849 0.000000 11 C 3.673489 2.702811 5.301503 4.656476 2.941214 12 H 2.130461 4.923906 4.305766 5.013097 4.659078 13 H 1.088561 6.003900 2.458460 4.305863 5.307600 14 H 4.042399 3.725995 5.933265 5.612084 4.022056 15 O 5.140322 3.043453 6.155676 5.007066 3.291986 16 S 5.104719 2.924230 5.605881 4.151086 2.835082 17 O 5.004724 3.917321 5.068171 3.804839 3.467213 18 H 4.601632 2.089928 6.001606 4.924925 2.701504 19 H 4.878162 1.801828 4.763609 2.438125 1.079976 11 12 13 14 15 11 C 0.000000 12 H 2.636109 0.000000 13 H 4.571632 2.494411 0.000000 14 H 1.080896 2.435602 4.763126 0.000000 15 O 2.925854 4.711173 6.045731 3.473741 0.000000 16 S 3.676935 5.257787 6.049873 4.459804 1.410738 17 O 4.611852 5.618267 5.842987 5.390123 2.626759 18 H 1.081914 3.717937 5.561313 1.800556 2.627298 19 H 4.021089 5.612657 5.936527 5.101913 3.990228 16 17 18 19 16 S 0.000000 17 O 1.408561 0.000000 18 H 3.412654 4.575962 0.000000 19 H 3.205397 3.587501 3.725002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022158 0.7108684 0.6164000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8297481222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122941850060E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015335 -0.000028274 -0.000078674 2 6 -0.000059370 0.000042170 -0.000102068 3 6 0.000135014 0.000120025 0.000023326 4 6 0.000285667 0.000107089 0.000084791 5 6 0.000369717 0.000024451 0.000189615 6 6 0.000207033 -0.000043472 0.000116923 7 1 0.000026278 0.000021775 0.000013149 8 1 -0.000017649 0.000000665 -0.000013470 9 1 -0.000017541 0.000014786 -0.000022105 10 6 0.000180888 0.000223134 0.000104807 11 6 0.000348785 0.000167423 0.000062886 12 1 0.000043160 -0.000010170 0.000032271 13 1 0.000019896 -0.000010315 0.000017310 14 1 0.000039344 0.000007948 0.000014667 15 8 -0.000823423 -0.000248979 0.000015823 16 16 -0.000636195 -0.000379216 -0.000246660 17 8 -0.000122987 -0.000051470 -0.000218360 18 1 0.000028701 0.000019804 -0.000002535 19 1 0.000008017 0.000022625 0.000008303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823423 RMS 0.000190136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012009807 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.37678 # 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 2.533236 -1.200953 -0.272221 2 6 0 1.467980 -1.380992 0.532466 3 6 0 0.625276 -0.258167 0.976967 4 6 0 0.972558 1.093900 0.465501 5 6 0 2.163194 1.204354 -0.393345 6 6 0 2.894941 0.129722 -0.745265 7 1 0 -1.040916 0.305279 2.202248 8 1 0 3.155784 -2.033606 -0.597877 9 1 0 1.184904 -2.371560 0.888965 10 6 0 -0.416232 -0.479631 1.800749 11 6 0 0.235609 2.184426 0.738092 12 1 0 2.418592 2.206232 -0.739944 13 1 0 3.769575 0.212023 -1.388097 14 1 0 0.469564 3.169349 0.359332 15 8 0 -2.183397 1.053635 -0.529190 16 16 0 -2.191604 -0.352721 -0.422131 17 8 0 -1.838800 -1.456941 -1.221998 18 1 0 -0.668044 2.169242 1.332834 19 1 0 -0.670806 -1.458004 2.180538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467717 1.472572 0.000000 4 C 2.871637 2.524880 1.486704 0.000000 5 C 2.436617 2.832748 2.526245 1.472220 0.000000 6 C 1.457841 2.439482 2.875399 2.468025 1.346898 7 H 4.600684 3.453439 2.143590 2.773498 4.220398 8 H 1.089463 2.133604 3.469264 3.959614 3.392853 9 H 2.129946 1.090160 2.188004 3.497689 3.922822 10 C 3.676529 2.443613 1.346254 2.487494 3.781969 11 C 4.214334 3.777992 2.484987 1.344116 2.440548 12 H 3.441049 3.923120 3.498146 2.186640 1.090467 13 H 2.184082 3.394643 3.962477 3.469414 2.134177 14 H 4.874130 4.661804 3.486199 2.138168 2.701132 15 O 5.234103 4.515205 3.446445 3.309243 4.351325 16 S 4.802716 3.919331 3.146622 3.590617 4.624887 17 O 4.481328 3.744156 3.513428 4.154297 4.876998 18 H 4.917581 4.219875 2.773378 2.144808 3.453493 19 H 4.043264 2.701199 2.137293 3.486289 4.663108 6 7 8 9 10 6 C 0.000000 7 H 4.920328 0.000000 8 H 2.183976 5.560879 0.000000 9 H 3.442579 3.720814 2.491843 0.000000 10 C 4.221062 1.080517 4.574663 2.640905 0.000000 11 C 3.673446 2.702676 5.301324 4.656279 2.941315 12 H 2.130453 4.923242 4.305794 5.013134 4.658885 13 H 1.088573 6.003340 2.458462 4.305861 5.307363 14 H 4.042514 3.725693 5.933192 5.611942 4.022111 15 O 5.166219 3.053859 6.167871 5.008850 3.301878 16 S 5.119581 2.940138 5.608103 4.146744 2.847674 17 O 5.015284 3.932874 5.066353 3.799404 3.480781 18 H 4.601412 2.090280 6.001103 4.924359 2.701644 19 H 4.878089 1.801839 4.763790 2.438525 1.079936 11 12 13 14 15 11 C 0.000000 12 H 2.636377 0.000000 13 H 4.571648 2.494419 0.000000 14 H 1.080865 2.436126 4.763334 0.000000 15 O 2.955721 4.748811 6.073212 3.507695 0.000000 16 S 3.697918 5.282344 6.065285 4.483022 1.410449 17 O 4.626520 5.637074 5.853793 5.406636 2.627114 18 H 1.081913 3.718212 5.561171 1.800576 2.647265 19 H 4.021136 5.612506 5.936424 5.101925 3.992354 16 17 18 19 16 S 0.000000 17 O 1.408390 0.000000 18 H 3.429495 4.587706 0.000000 19 H 3.210664 3.597425 3.724986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004411 0.7067023 0.6127679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5105644682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000007 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123863392382E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008776 -0.000021496 -0.000068460 2 6 -0.000057370 0.000039527 -0.000101633 3 6 0.000119827 0.000108464 0.000011654 4 6 0.000260452 0.000096771 0.000069314 5 6 0.000345213 0.000021839 0.000179906 6 6 0.000200350 -0.000040800 0.000120300 7 1 0.000024248 0.000019245 0.000011069 8 1 -0.000015603 0.000001736 -0.000011770 9 1 -0.000016260 0.000015680 -0.000022195 10 6 0.000159685 0.000202701 0.000082460 11 6 0.000309663 0.000149383 0.000037022 12 1 0.000039653 -0.000011235 0.000031214 13 1 0.000019052 -0.000009893 0.000018451 14 1 0.000034871 0.000006505 0.000011621 15 8 -0.000746786 -0.000235402 0.000035624 16 16 -0.000584620 -0.000345132 -0.000205296 17 8 -0.000115964 -0.000036520 -0.000199742 18 1 0.000025786 0.000017754 -0.000005538 19 1 0.000006579 0.000020872 0.000005997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746786 RMS 0.000173250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013629445 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.64248 # 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 2.532922 -1.202253 -0.274420 2 6 0 1.466044 -1.379794 0.528628 3 6 0 0.629244 -0.254163 0.977322 4 6 0 0.981501 1.097477 0.467891 5 6 0 2.175436 1.205442 -0.386804 6 6 0 2.902641 0.128524 -0.741086 7 1 0 -1.032172 0.314377 2.206301 8 1 0 3.151013 -2.036941 -0.603311 9 1 0 1.177165 -2.370283 0.880678 10 6 0 -0.410722 -0.472503 1.803656 11 6 0 0.246525 2.189594 0.739067 12 1 0 2.436925 2.207409 -0.728534 13 1 0 3.779481 0.208955 -1.381162 14 1 0 0.484782 3.174465 0.362947 15 8 0 -2.203177 1.048607 -0.527985 16 16 0 -2.199428 -0.357783 -0.424627 17 8 0 -1.841862 -1.458106 -1.227468 18 1 0 -0.659491 2.175906 1.330245 19 1 0 -0.668305 -1.450196 2.183061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871705 2.524944 1.486787 0.000000 5 C 2.436682 2.832789 2.526261 1.472291 0.000000 6 C 1.457888 2.439469 2.875363 2.468051 1.346883 7 H 4.600440 3.453388 2.143346 2.773120 4.219827 8 H 1.089454 2.133600 3.469296 3.959650 3.392885 9 H 2.129935 1.090165 2.188041 3.497719 3.922864 10 C 3.676408 2.443588 1.346116 2.487447 3.781775 11 C 4.214190 3.777835 2.484992 1.344041 2.440664 12 H 3.441110 3.923148 3.498141 2.186696 1.090456 13 H 2.184101 3.394615 3.962439 3.469461 2.134173 14 H 4.874092 4.661716 3.486232 2.138135 2.701387 15 O 5.249886 4.525124 3.462046 3.337114 4.383694 16 S 4.809452 3.922868 3.158731 3.610080 4.645916 17 O 4.484696 3.745965 3.523768 4.168528 4.892841 18 H 4.917155 4.219419 2.773199 2.144649 3.453530 19 H 4.043334 2.701398 2.137273 3.486303 4.662990 6 7 8 9 10 6 C 0.000000 7 H 4.919796 0.000000 8 H 2.184012 5.560724 0.000000 9 H 3.442590 3.721001 2.491870 0.000000 10 C 4.220820 1.080511 4.574594 2.640993 0.000000 11 C 3.673393 2.702643 5.301097 4.656031 2.941442 12 H 2.130449 4.922546 4.305823 5.013165 4.658649 13 H 1.088584 6.002750 2.458469 4.305861 5.307094 14 H 4.042609 3.725480 5.933059 5.611744 4.022181 15 O 5.192431 3.063767 6.180100 5.009975 3.311076 16 S 5.134954 2.955683 5.610590 4.141903 2.859698 17 O 5.026358 3.948172 5.064921 3.793530 3.493893 18 H 4.601193 2.090851 6.000555 4.923744 2.701866 19 H 4.877976 1.801848 4.763962 2.438960 1.079898 11 12 13 14 15 11 C 0.000000 12 H 2.636668 0.000000 13 H 4.571661 2.494434 0.000000 14 H 1.080835 2.436676 4.763529 0.000000 15 O 2.984679 4.786813 6.101240 3.540925 0.000000 16 S 3.718332 5.307385 6.081407 4.505777 1.410188 17 O 4.640511 5.656232 5.865341 5.422491 2.627439 18 H 1.081917 3.718515 5.561034 1.800595 2.665856 19 H 4.021206 5.612300 5.936267 5.101951 3.993698 16 17 18 19 16 S 0.000000 17 O 1.408233 0.000000 18 H 3.445368 4.598473 0.000000 19 H 3.215236 3.606801 3.725049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991294 0.7025675 0.6091234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2002798660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124703879909E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002834 -0.000015222 -0.000059382 2 6 -0.000054453 0.000036905 -0.000100802 3 6 0.000106399 0.000097521 0.000001784 4 6 0.000237033 0.000087269 0.000055264 5 6 0.000321905 0.000019608 0.000171377 6 6 0.000193482 -0.000038574 0.000122886 7 1 0.000022417 0.000016863 0.000009225 8 1 -0.000013701 0.000002719 -0.000010291 9 1 -0.000014863 0.000016613 -0.000022240 10 6 0.000141431 0.000183539 0.000063713 11 6 0.000272884 0.000132235 0.000013193 12 1 0.000036244 -0.000012330 0.000030360 13 1 0.000018014 -0.000009565 0.000019524 14 1 0.000030657 0.000005183 0.000008876 15 8 -0.000675524 -0.000221658 0.000052929 16 16 -0.000537711 -0.000313025 -0.000169771 17 8 -0.000110032 -0.000023072 -0.000182224 18 1 0.000023215 0.000015757 -0.000008531 19 1 0.000005439 0.000019235 0.000004109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675524 RMS 0.000157889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015556627 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 6.90818 # 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 2.532823 -1.203480 -0.276492 2 6 0 1.464017 -1.378580 0.524487 3 6 0 0.633099 -0.250201 0.977331 4 6 0 0.990377 1.100985 0.469985 5 6 0 2.187980 1.206518 -0.379984 6 6 0 2.910798 0.127375 -0.736417 7 1 0 -1.023464 0.323387 2.210113 8 1 0 3.146527 -2.040145 -0.608532 9 1 0 1.169131 -2.368979 0.871791 10 6 0 -0.405382 -0.465453 1.806132 11 6 0 0.257024 2.194598 0.739185 12 1 0 2.455701 2.208556 -0.716607 13 1 0 3.790132 0.205967 -1.373309 14 1 0 0.499549 3.179369 0.365624 15 8 0 -2.222774 1.043522 -0.526167 16 16 0 -2.207321 -0.362841 -0.426850 17 8 0 -1.845040 -1.459029 -1.232974 18 1 0 -0.651613 2.182374 1.326373 19 1 0 -0.666040 -1.442484 2.185037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467745 1.472661 0.000000 4 C 2.871747 2.524985 1.486860 0.000000 5 C 2.436744 2.832829 2.526259 1.472357 0.000000 6 C 1.457934 2.439458 2.875311 2.468064 1.346871 7 H 4.600186 3.453345 2.143118 2.772771 4.219229 8 H 1.089445 2.133597 3.469320 3.959656 3.392914 9 H 2.129929 1.090169 2.188079 3.497722 3.922904 10 C 3.676283 2.443576 1.345989 2.487401 3.781549 11 C 4.214000 3.777635 2.484992 1.343973 2.440785 12 H 3.441169 3.923174 3.498112 2.186753 1.090445 13 H 2.184119 3.394588 3.962380 3.469498 2.134172 14 H 4.874001 4.661581 3.486255 2.138103 2.701642 15 O 5.265649 4.534631 3.477102 3.364515 4.416185 16 S 4.816457 3.926257 3.170552 3.629377 4.667307 17 O 4.488413 3.747666 3.533821 4.182503 4.908970 18 H 4.916687 4.218921 2.773037 2.144512 3.453582 19 H 4.043386 2.701602 2.137254 3.486311 4.662829 6 7 8 9 10 6 C 0.000000 7 H 4.919236 0.000000 8 H 2.184047 5.560563 0.000000 9 H 3.442604 3.721212 2.491903 0.000000 10 C 4.220551 1.080507 4.574528 2.641116 0.000000 11 C 3.673327 2.702722 5.300812 4.655723 2.941603 12 H 2.130451 4.921803 4.305854 5.013192 4.658362 13 H 1.088594 6.002117 2.458481 4.305864 5.306787 14 H 4.042683 3.725365 5.932857 5.611481 4.022275 15 O 5.218917 3.073136 6.192348 5.010436 3.319569 16 S 5.150854 2.970859 5.613381 4.136604 2.871189 17 O 5.037981 3.963186 5.063928 3.787251 3.506562 18 H 4.600967 2.091674 5.999948 4.923065 2.702182 19 H 4.877820 1.801856 4.764125 2.439439 1.079862 11 12 13 14 15 11 C 0.000000 12 H 2.636989 0.000000 13 H 4.571667 2.494459 0.000000 14 H 1.080806 2.437259 4.763711 0.000000 15 O 3.012555 4.825112 6.129779 3.573259 0.000000 16 S 3.738064 5.332900 6.098260 4.527959 1.409950 17 O 4.653716 5.675755 5.877676 5.437587 2.627741 18 H 1.081923 3.718851 5.560896 1.800614 2.682803 19 H 4.021306 5.612032 5.936050 5.101999 3.994280 16 17 18 19 16 S 0.000000 17 O 1.408088 0.000000 18 H 3.460077 4.608073 0.000000 19 H 3.219182 3.615676 3.725199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982976 0.6984650 0.6054725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8993681029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125470794401E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002584 -0.000009393 -0.000051244 2 6 -0.000050792 0.000034301 -0.000099775 3 6 0.000094541 0.000087185 -0.000006567 4 6 0.000215272 0.000078674 0.000042433 5 6 0.000299703 0.000017754 0.000163960 6 6 0.000186655 -0.000036778 0.000124954 7 1 0.000020770 0.000014631 0.000007597 8 1 -0.000011928 0.000003607 -0.000009009 9 1 -0.000013373 0.000017585 -0.000022279 10 6 0.000125779 0.000165601 0.000048044 11 6 0.000238392 0.000115826 -0.000008904 12 1 0.000032921 -0.000013458 0.000029704 13 1 0.000016795 -0.000009325 0.000020584 14 1 0.000026692 0.000003980 0.000006384 15 8 -0.000609465 -0.000207807 0.000068055 16 16 -0.000495078 -0.000282973 -0.000139115 17 8 -0.000105082 -0.000010913 -0.000165872 18 1 0.000021056 0.000013807 -0.000011534 19 1 0.000004555 0.000017694 0.000002582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609465 RMS 0.000143958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017852961 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.17386 # 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 2.532965 -1.204629 -0.278430 2 6 0 1.461921 -1.377358 0.520036 3 6 0 0.636843 -0.246303 0.976990 4 6 0 0.999151 1.104406 0.471757 5 6 0 2.200817 1.207582 -0.372857 6 6 0 2.919425 0.126283 -0.731227 7 1 0 -1.014788 0.332266 2.213687 8 1 0 3.142366 -2.043201 -0.613540 9 1 0 1.160838 -2.367656 0.862284 10 6 0 -0.400189 -0.458515 1.808194 11 6 0 0.267015 2.199395 0.738349 12 1 0 2.474908 2.209675 -0.704110 13 1 0 3.801553 0.203080 -1.364479 14 1 0 0.513759 3.184026 0.367263 15 8 0 -2.242124 1.038409 -0.523697 16 16 0 -2.215286 -0.367871 -0.428797 17 8 0 -1.848355 -1.459691 -1.238504 18 1 0 -0.644543 2.188571 1.321038 19 1 0 -0.663961 -1.434903 2.186502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467741 1.472701 0.000000 4 C 2.871760 2.525003 1.486923 0.000000 5 C 2.436802 2.832868 2.526239 1.472420 0.000000 6 C 1.457980 2.439449 2.875240 2.468065 1.346861 7 H 4.599918 3.453311 2.142906 2.772448 4.218590 8 H 1.089436 2.133596 3.469333 3.959629 3.392938 9 H 2.129928 1.090172 2.188120 3.497695 3.922940 10 C 3.676150 2.443579 1.345871 2.487355 3.781282 11 C 4.213758 3.777384 2.484987 1.343911 2.440914 12 H 3.441227 3.923197 3.498057 2.186811 1.090433 13 H 2.184139 3.394563 3.962299 3.469526 2.134173 14 H 4.873849 4.661392 3.486269 2.138070 2.701901 15 O 5.281368 4.543705 3.491561 3.391334 4.448718 16 S 4.823761 3.929530 3.182084 3.648453 4.689046 17 O 4.492524 3.749290 3.543577 4.196175 4.925392 18 H 4.916164 4.218370 2.772892 2.144394 3.453650 19 H 4.043421 2.701814 2.137237 3.486314 4.662618 6 7 8 9 10 6 C 0.000000 7 H 4.918636 0.000000 8 H 2.184082 5.560394 0.000000 9 H 3.442621 3.721454 2.491943 0.000000 10 C 4.220247 1.080505 4.574464 2.641282 0.000000 11 C 3.673245 2.702927 5.300459 4.655346 2.941805 12 H 2.130458 4.920993 4.305886 5.013215 4.658013 13 H 1.088603 6.001425 2.458498 4.305872 5.306430 14 H 4.042734 3.725355 5.932575 5.611143 4.022398 15 O 5.245630 3.081925 6.204605 5.010227 3.327344 16 S 5.167293 2.985651 5.616520 4.130890 2.882173 17 O 5.050186 3.977885 5.063434 3.780603 3.518793 18 H 4.600728 2.092790 5.999264 4.922303 2.702609 19 H 4.877613 1.801861 4.764283 2.439975 1.079827 11 12 13 14 15 11 C 0.000000 12 H 2.637344 0.000000 13 H 4.571665 2.494493 0.000000 14 H 1.080779 2.437889 4.763880 0.000000 15 O 3.039149 4.863620 6.158792 3.604493 0.000000 16 S 3.756981 5.358868 6.115868 4.549436 1.409734 17 O 4.666011 5.695650 5.890853 5.451805 2.628023 18 H 1.081935 3.719226 5.560751 1.800634 2.697811 19 H 4.021441 5.611692 5.935762 5.102074 3.994127 16 17 18 19 16 S 0.000000 17 O 1.407954 0.000000 18 H 3.473406 4.616301 0.000000 19 H 3.222570 3.624096 3.725449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979665 0.6943975 0.6018227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6084476371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 0.000025 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126171295711E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007546 -0.000003953 -0.000043868 2 6 -0.000046507 0.000031681 -0.000098744 3 6 0.000084045 0.000077446 -0.000013646 4 6 0.000195056 0.000071126 0.000030642 5 6 0.000278555 0.000016315 0.000157646 6 6 0.000180034 -0.000035404 0.000126692 7 1 0.000019297 0.000012552 0.000006166 8 1 -0.000010257 0.000004403 -0.000007889 9 1 -0.000011803 0.000018600 -0.000022333 10 6 0.000112429 0.000148858 0.000034990 11 6 0.000206186 0.000099982 -0.000029506 12 1 0.000029665 -0.000014620 0.000029234 13 1 0.000015393 -0.000009178 0.000021684 14 1 0.000022971 0.000002894 0.000004104 15 8 -0.000548474 -0.000193946 0.000081297 16 16 -0.000456367 -0.000255046 -0.000112563 17 8 -0.000101041 0.000000168 -0.000150691 18 1 0.000019388 0.000011888 -0.000014578 19 1 0.000003884 0.000016235 0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548474 RMS 0.000131392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020598561 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.43954 # 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 2.533379 -1.205693 -0.280225 2 6 0 1.459783 -1.376140 0.515267 3 6 0 0.640474 -0.242497 0.976289 4 6 0 1.007782 1.107713 0.473177 5 6 0 2.213931 1.208633 -0.365401 6 6 0 2.928535 0.125261 -0.725479 7 1 0 -1.006143 0.340960 2.217024 8 1 0 3.138581 -2.046089 -0.618330 9 1 0 1.152328 -2.366326 0.852138 10 6 0 -0.395123 -0.451730 1.809855 11 6 0 0.276400 2.203939 0.736451 12 1 0 2.494515 2.210769 -0.690993 13 1 0 3.813769 0.200317 -1.354606 14 1 0 0.527290 3.188391 0.367756 15 8 0 -2.261148 1.033303 -0.520538 16 16 0 -2.223320 -0.372846 -0.430463 17 8 0 -1.851829 -1.460069 -1.244049 18 1 0 -0.638423 2.194418 1.314057 19 1 0 -0.662016 -1.427492 2.187493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467724 1.472737 0.000000 4 C 2.871743 2.524995 1.486978 0.000000 5 C 2.436856 2.832907 2.526198 1.472479 0.000000 6 C 1.458025 2.439444 2.875149 2.468052 1.346852 7 H 4.599631 3.453288 2.142707 2.772148 4.217896 8 H 1.089427 2.133597 3.469336 3.959566 3.392958 9 H 2.129934 1.090174 2.188163 3.497635 3.922975 10 C 3.676007 2.443598 1.345762 2.487311 3.780967 11 C 4.213451 3.777073 2.484978 1.343854 2.441053 12 H 3.441286 3.923219 3.497972 2.186870 1.090420 13 H 2.184160 3.394538 3.962191 3.469542 2.134176 14 H 4.873627 4.661142 3.486275 2.138038 2.702169 15 O 5.297012 4.552321 3.505362 3.417442 4.481198 16 S 4.831397 3.932716 3.193314 3.667239 4.711105 17 O 4.497079 3.750868 3.553020 4.209483 4.942105 18 H 4.915569 4.217750 2.772763 2.144294 3.453733 19 H 4.043437 2.702038 2.137220 3.486312 4.662349 6 7 8 9 10 6 C 0.000000 7 H 4.917981 0.000000 8 H 2.184116 5.560213 0.000000 9 H 3.442643 3.721734 2.491993 0.000000 10 C 4.219899 1.080504 4.574400 2.641497 0.000000 11 C 3.673141 2.703276 5.300023 4.654884 2.942060 12 H 2.130471 4.920097 4.305920 5.013234 4.657591 13 H 1.088611 6.000656 2.458521 4.305884 5.306011 14 H 4.042760 3.725462 5.932199 5.610720 4.022558 15 O 5.272508 3.090085 6.216855 5.009344 3.334382 16 S 5.184280 3.000037 5.620055 4.124807 2.892672 17 O 5.063010 3.992232 5.063510 3.773627 3.530590 18 H 4.600468 2.094247 5.998481 4.921437 2.703166 19 H 4.877346 1.801865 4.764435 2.440579 1.079793 11 12 13 14 15 11 C 0.000000 12 H 2.637741 0.000000 13 H 4.571652 2.494540 0.000000 14 H 1.080753 2.438579 4.764038 0.000000 15 O 3.064239 4.902225 6.188226 3.634399 0.000000 16 S 3.774931 5.385250 6.134248 4.570056 1.409538 17 O 4.677253 5.715911 5.904922 5.465007 2.628291 18 H 1.081952 3.719649 5.560595 1.800654 2.710566 19 H 4.021621 5.611267 5.935392 5.102183 3.993265 16 17 18 19 16 S 0.000000 17 O 1.407829 0.000000 18 H 3.485125 4.622936 0.000000 19 H 3.225468 3.632106 3.725813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981598 0.6903697 0.5981836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3283098812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126812334437E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012084 0.000001116 -0.000037105 2 6 -0.000041665 0.000029051 -0.000097836 3 6 0.000074750 0.000068324 -0.000019670 4 6 0.000176272 0.000064789 0.000019751 5 6 0.000258378 0.000015299 0.000152416 6 6 0.000173768 -0.000034423 0.000128266 7 1 0.000017986 0.000010633 0.000004910 8 1 -0.000008675 0.000005094 -0.000006917 9 1 -0.000010173 0.000019646 -0.000022422 10 6 0.000101097 0.000133277 0.000024132 11 6 0.000176306 0.000084510 -0.000048807 12 1 0.000026459 -0.000015804 0.000028938 13 1 0.000013800 -0.000009120 0.000022865 14 1 0.000019494 0.000001920 0.000002006 15 8 -0.000492413 -0.000180180 0.000092942 16 16 -0.000421319 -0.000229256 -0.000089480 17 8 -0.000097825 0.000010305 -0.000136695 18 1 0.000018290 0.000009978 -0.000017698 19 1 0.000003387 0.000014840 0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492413 RMS 0.000120144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023885691 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.70521 # 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 2.534098 -1.206663 -0.281866 2 6 0 1.457631 -1.374937 0.510176 3 6 0 0.643988 -0.238814 0.975218 4 6 0 1.016218 1.110881 0.474209 5 6 0 2.227294 1.209669 -0.357594 6 6 0 2.938134 0.124321 -0.719139 7 1 0 -0.997532 0.349410 2.220124 8 1 0 3.135230 -2.048788 -0.622888 9 1 0 1.143651 -2.365001 0.841336 10 6 0 -0.390167 -0.445145 1.811130 11 6 0 0.285070 2.208173 0.733382 12 1 0 2.514475 2.211843 -0.677215 13 1 0 3.826797 0.197707 -1.343624 14 1 0 0.540005 3.192416 0.366983 15 8 0 -2.279755 1.028243 -0.516653 16 16 0 -2.231414 -0.377733 -0.431837 17 8 0 -1.855482 -1.460139 -1.249593 18 1 0 -0.633392 2.199827 1.305246 19 1 0 -0.660151 -1.420300 2.188045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467693 1.472772 0.000000 4 C 2.871693 2.524962 1.487025 0.000000 5 C 2.436909 2.832948 2.526134 1.472536 0.000000 6 C 1.458071 2.439442 2.875034 2.468024 1.346844 7 H 4.599318 3.453277 2.142519 2.771867 4.217130 8 H 1.089417 2.133599 3.469328 3.959462 3.392974 9 H 2.129947 1.090174 2.188209 3.497539 3.923007 10 C 3.675849 2.443635 1.345658 2.487266 3.780592 11 C 4.213070 3.776691 2.484965 1.343799 2.441203 12 H 3.441347 3.923240 3.497854 2.186932 1.090405 13 H 2.184183 3.394514 3.962052 3.469548 2.134182 14 H 4.873327 4.660822 3.486274 2.138005 2.702452 15 O 5.312543 4.560450 3.518435 3.442684 4.513503 16 S 4.839392 3.935842 3.204222 3.685648 4.733438 17 O 4.502129 3.752435 3.562130 4.222357 4.959093 18 H 4.914884 4.217043 2.772650 2.144210 3.453835 19 H 4.043430 2.702278 2.137203 3.486305 4.662012 6 7 8 9 10 6 C 0.000000 7 H 4.917256 0.000000 8 H 2.184150 5.560018 0.000000 9 H 3.442670 3.722063 2.492054 0.000000 10 C 4.219495 1.080503 4.574335 2.641769 0.000000 11 C 3.673011 2.703788 5.299490 4.654325 2.942377 12 H 2.130492 4.919088 4.305957 5.013249 4.657080 13 H 1.088618 5.999789 2.458549 4.305902 5.305517 14 H 4.042759 3.725699 5.931717 5.610195 4.022764 15 O 5.299475 3.097557 6.229082 5.007789 3.340657 16 S 5.201810 3.013983 5.624037 4.118406 2.902694 17 O 5.076480 4.006180 5.064235 3.766373 3.541946 18 H 4.600180 2.096102 5.997578 4.920442 2.703877 19 H 4.877011 1.801867 4.764584 2.441268 1.079761 11 12 13 14 15 11 C 0.000000 12 H 2.638190 0.000000 13 H 4.571626 2.494601 0.000000 14 H 1.080729 2.439346 4.764186 0.000000 15 O 3.087580 4.940783 6.218010 3.662718 0.000000 16 S 3.791745 5.411984 6.153406 4.589645 1.409361 17 O 4.687287 5.736514 5.919932 5.477038 2.628545 18 H 1.081975 3.720129 5.560421 1.800675 2.720743 19 H 4.021853 5.610743 5.934925 5.102332 3.991725 16 17 18 19 16 S 0.000000 17 O 1.407711 0.000000 18 H 3.494989 4.627749 0.000000 19 H 3.227939 3.639747 3.726307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989030 0.6863889 0.5945671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0599405854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127400722071E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016250 0.000005833 -0.000030809 2 6 -0.000036361 0.000026430 -0.000097155 3 6 0.000066553 0.000059818 -0.000024827 4 6 0.000158780 0.000059844 0.000009681 5 6 0.000239107 0.000014713 0.000148257 6 6 0.000167935 -0.000033790 0.000129772 7 1 0.000016811 0.000008879 0.000003803 8 1 -0.000007169 0.000005674 -0.000006067 9 1 -0.000008491 0.000020708 -0.000022555 10 6 0.000091505 0.000118836 0.000015101 11 6 0.000148836 0.000069190 -0.000066990 12 1 0.000023311 -0.000016982 0.000028810 13 1 0.000012009 -0.000009140 0.000024155 14 1 0.000016266 0.000001045 0.000000058 15 8 -0.000441129 -0.000166560 0.000103249 16 16 -0.000389733 -0.000205640 -0.000069312 17 8 -0.000095350 0.000019586 -0.000123912 18 1 0.000017835 0.000008057 -0.000020924 19 1 0.000003035 0.000013497 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441129 RMS 0.000110182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027809822 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.97086 # 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 2.535156 -1.207531 -0.283335 2 6 0 1.455499 -1.373765 0.504762 3 6 0 0.647378 -0.235291 0.973771 4 6 0 1.024402 1.113879 0.474817 5 6 0 2.240862 1.210690 -0.349425 6 6 0 2.948219 0.123477 -0.712177 7 1 0 -0.988969 0.357547 2.222983 8 1 0 3.132380 -2.051270 -0.627194 9 1 0 1.134868 -2.363701 0.829873 10 6 0 -0.385307 -0.438815 1.812026 11 6 0 0.292912 2.212039 0.729032 12 1 0 2.534715 2.212900 -0.662751 13 1 0 3.840641 0.195280 -1.331473 14 1 0 0.551759 3.196049 0.364828 15 8 0 -2.297840 1.023275 -0.512009 16 16 0 -2.239551 -0.382497 -0.432908 17 8 0 -1.859334 -1.459875 -1.255120 18 1 0 -0.629587 2.204703 1.294433 19 1 0 -0.658317 -1.413382 2.188192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871605 2.524899 1.487065 0.000000 5 C 2.436959 2.832991 2.526044 1.472590 0.000000 6 C 1.458118 2.439444 2.874891 2.467979 1.346838 7 H 4.598973 3.453281 2.142340 2.771603 4.216271 8 H 1.089408 2.133603 3.469308 3.959313 3.392984 9 H 2.129968 1.090171 2.188259 3.497403 3.923039 10 C 3.675672 2.443694 1.345560 2.487221 3.780146 11 C 4.212601 3.776228 2.484948 1.343748 2.441368 12 H 3.441411 3.923259 3.497697 2.186996 1.090389 13 H 2.184208 3.394490 3.961877 3.469540 2.134190 14 H 4.872936 4.660422 3.486266 2.137972 2.702754 15 O 5.327912 4.568061 3.530700 3.466891 4.545479 16 S 4.847772 3.938939 3.214775 3.703579 4.755977 17 O 4.507725 3.754026 3.570877 4.234716 4.976324 18 H 4.914091 4.216230 2.772550 2.144143 3.453956 19 H 4.043401 2.702541 2.137184 3.486294 4.661597 6 7 8 9 10 6 C 0.000000 7 H 4.916442 0.000000 8 H 2.184184 5.559804 0.000000 9 H 3.442704 3.722449 2.492129 0.000000 10 C 4.219024 1.080502 4.574267 2.642109 0.000000 11 C 3.672850 2.704487 5.298842 4.653649 2.942768 12 H 2.130521 4.917941 4.305997 5.013260 4.656463 13 H 1.088624 5.998802 2.458583 4.305927 5.304932 14 H 4.042729 3.726081 5.931110 5.609554 4.023023 15 O 5.326428 3.104274 6.241264 5.005571 3.346137 16 S 5.219862 3.027438 5.628516 4.111750 2.912237 17 O 5.090614 4.019671 5.065692 3.758901 3.552844 18 H 4.599856 2.098415 5.996528 4.919291 2.704766 19 H 4.876594 1.801868 4.764733 2.442059 1.079729 11 12 13 14 15 11 C 0.000000 12 H 2.638701 0.000000 13 H 4.571584 2.494679 0.000000 14 H 1.080705 2.440208 4.764326 0.000000 15 O 3.108913 4.979108 6.248044 3.689174 0.000000 16 S 3.807242 5.438983 6.173329 4.608013 1.409201 17 O 4.695952 5.757416 5.935914 5.487734 2.628789 18 H 1.082006 3.720678 5.560225 1.800698 2.728017 19 H 4.022146 5.610102 5.934346 5.102528 3.989538 16 17 18 19 16 S 0.000000 17 O 1.407601 0.000000 18 H 3.502756 4.630510 0.000000 19 H 3.230045 3.647053 3.726951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002205 0.6824655 0.5909882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8045160836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 0.000045 0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127943159902E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020047 0.000010189 -0.000024875 2 6 -0.000030622 0.000023821 -0.000096771 3 6 0.000059316 0.000051972 -0.000029271 4 6 0.000142454 0.000056473 0.000000365 5 6 0.000220680 0.000014554 0.000145131 6 6 0.000162622 -0.000033430 0.000131310 7 1 0.000015754 0.000007300 0.000002829 8 1 -0.000005730 0.000006125 -0.000005319 9 1 -0.000006777 0.000021751 -0.000022726 10 6 0.000083407 0.000105508 0.000007550 11 6 0.000123874 0.000053807 -0.000084195 12 1 0.000020214 -0.000018119 0.000028822 13 1 0.000010014 -0.000009223 0.000025573 14 1 0.000013294 0.000000259 -0.000001766 15 8 -0.000394429 -0.000153202 0.000112479 16 16 -0.000361439 -0.000184173 -0.000051635 17 8 -0.000093553 0.000028104 -0.000112327 18 1 0.000018082 0.000006090 -0.000024278 19 1 0.000002792 0.000012195 -0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394429 RMS 0.000101483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032464278 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.23650 # 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 2.536587 -1.208288 -0.284613 2 6 0 1.453424 -1.372640 0.499035 3 6 0 0.650636 -0.231967 0.971940 4 6 0 1.032271 1.116675 0.474966 5 6 0 2.254574 1.211693 -0.340893 6 6 0 2.958772 0.122746 -0.704569 7 1 0 -0.980475 0.365298 2.225590 8 1 0 3.130098 -2.053508 -0.631219 9 1 0 1.126054 -2.362441 0.817759 10 6 0 -0.380537 -0.432799 1.812553 11 6 0 0.299818 2.215475 0.723309 12 1 0 2.555133 2.213944 -0.647595 13 1 0 3.855283 0.193071 -1.318111 14 1 0 0.562407 3.199235 0.361180 15 8 0 -2.315284 1.018450 -0.506583 16 16 0 -2.247710 -0.387098 -0.433666 17 8 0 -1.863397 -1.459253 -1.260608 18 1 0 -0.627127 2.208948 1.281475 19 1 0 -0.656468 -1.406800 2.187964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467578 1.472835 0.000000 4 C 2.871477 2.524805 1.487099 0.000000 5 C 2.437008 2.833037 2.525926 1.472643 0.000000 6 C 1.458168 2.439450 2.874716 2.467914 1.346834 7 H 4.598589 3.453301 2.142169 2.771353 4.215301 8 H 1.089398 2.133610 3.469274 3.959114 3.392988 9 H 2.129999 1.090166 2.188313 3.497221 3.923069 10 C 3.675473 2.443776 1.345467 2.487174 3.779615 11 C 4.212030 3.775670 2.484928 1.343698 2.441552 12 H 3.441479 3.923278 3.497497 2.187065 1.090371 13 H 2.184236 3.394466 3.961661 3.469519 2.134202 14 H 4.872443 4.659932 3.486253 2.137938 2.703083 15 O 5.343059 4.575121 3.542069 3.489872 4.576941 16 S 4.856550 3.942033 3.224935 3.720917 4.778630 17 O 4.513913 3.755682 3.579226 4.246471 4.993747 18 H 4.913169 4.215292 2.772464 2.144090 3.454099 19 H 4.043346 2.702831 2.137163 3.486277 4.661093 6 7 8 9 10 6 C 0.000000 7 H 4.915519 0.000000 8 H 2.184219 5.559568 0.000000 9 H 3.442745 3.722904 2.492222 0.000000 10 C 4.218473 1.080502 4.574197 2.642527 0.000000 11 C 3.672654 2.705394 5.298061 4.652839 2.943245 12 H 2.130559 4.916626 4.306042 5.013266 4.655721 13 H 1.088629 5.997669 2.458624 4.305958 5.304238 14 H 4.042669 3.726622 5.930363 5.608780 4.023344 15 O 5.353237 3.110159 6.253370 5.002711 3.350785 16 S 5.238395 3.040333 5.633540 4.104916 2.921288 17 O 5.105410 4.032631 5.067964 3.751290 3.563257 18 H 4.599487 2.101250 5.995304 4.917955 2.705860 19 H 4.876086 1.801867 4.764883 2.442969 1.079699 11 12 13 14 15 11 C 0.000000 12 H 2.639285 0.000000 13 H 4.571525 2.494777 0.000000 14 H 1.080682 2.441184 4.764459 0.000000 15 O 3.127980 5.016976 6.278194 3.713481 0.000000 16 S 3.821240 5.466122 6.193978 4.624968 1.409059 17 O 4.703090 5.778544 5.952880 5.496929 2.629024 18 H 1.082044 3.721306 5.560001 1.800723 2.732089 19 H 4.022509 5.609328 5.933637 5.102779 3.986739 16 17 18 19 16 S 0.000000 17 O 1.407496 0.000000 18 H 3.508198 4.631009 0.000000 19 H 3.231840 3.654050 3.727763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021330 0.6786131 0.5874644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5633627669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 0.000052 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128446223450E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023496 0.000014135 -0.000019177 2 6 -0.000024494 0.000021252 -0.000096715 3 6 0.000052946 0.000044822 -0.000033153 4 6 0.000127138 0.000054788 -0.000008264 5 6 0.000203055 0.000014793 0.000142985 6 6 0.000157863 -0.000033207 0.000132919 7 1 0.000014789 0.000005906 0.000001966 8 1 -0.000004358 0.000006436 -0.000004656 9 1 -0.000005052 0.000022714 -0.000022921 10 6 0.000076545 0.000093252 0.000001168 11 6 0.000101519 0.000038182 -0.000100526 12 1 0.000017193 -0.000019157 0.000028940 13 1 0.000007824 -0.000009343 0.000027116 14 1 0.000010593 -0.000000459 -0.000003484 15 8 -0.000352089 -0.000140218 0.000120870 16 16 -0.000336295 -0.000164804 -0.000036071 17 8 -0.000092363 0.000035924 -0.000101939 18 1 0.000019051 0.000004058 -0.000027745 19 1 0.000002638 0.000010928 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352089 RMS 0.000094021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037892046 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.50212 # 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 2.538420 -1.208924 -0.285678 2 6 0 1.451447 -1.371578 0.493016 3 6 0 0.653749 -0.228880 0.969726 4 6 0 1.039758 1.119238 0.474626 5 6 0 2.268348 1.212678 -0.332012 6 6 0 2.969756 0.122143 -0.696310 7 1 0 -0.972088 0.372589 2.227926 8 1 0 3.128454 -2.055474 -0.634930 9 1 0 1.117298 -2.361243 0.805031 10 6 0 -0.375859 -0.427157 1.812714 11 6 0 0.305692 2.218423 0.716143 12 1 0 2.575598 2.214980 -0.631771 13 1 0 3.870675 0.191114 -1.303523 14 1 0 0.571816 3.201922 0.355958 15 8 0 -2.331958 1.013819 -0.500364 16 16 0 -2.255860 -0.391496 -0.434102 17 8 0 -1.867679 -1.458255 -1.266032 18 1 0 -0.626102 2.212468 1.266277 19 1 0 -0.654565 -1.400617 2.187392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467490 1.472865 0.000000 4 C 2.871304 2.524676 1.487128 0.000000 5 C 2.437056 2.833087 2.525776 1.472695 0.000000 6 C 1.458221 2.439460 2.874505 2.467829 1.346830 7 H 4.598158 3.453339 2.142003 2.771113 4.214197 8 H 1.089387 2.133619 3.469226 3.958858 3.392987 9 H 2.130041 1.090158 2.188372 3.496988 3.923098 10 C 3.675246 2.443886 1.345376 2.487125 3.778987 11 C 4.211345 3.775003 2.484903 1.343649 2.441755 12 H 3.441552 3.923297 3.497248 2.187137 1.090351 13 H 2.184266 3.394440 3.961397 3.469484 2.134216 14 H 4.871837 4.659340 3.486234 2.137902 2.703445 15 O 5.357916 4.581602 3.552452 3.511437 4.607678 16 S 4.865731 3.945153 3.234656 3.737540 4.801276 17 O 4.520727 3.757441 3.587141 4.257529 5.011287 18 H 4.912096 4.214206 2.772390 2.144051 3.454266 19 H 4.043263 2.703154 2.137140 3.486254 4.660486 6 7 8 9 10 6 C 0.000000 7 H 4.914469 0.000000 8 H 2.184255 5.559305 0.000000 9 H 3.442794 3.723439 2.492335 0.000000 10 C 4.217828 1.080501 4.574121 2.643034 0.000000 11 C 3.672417 2.706532 5.297129 4.651875 2.943820 12 H 2.130608 4.915113 4.306092 5.013267 4.654835 13 H 1.088632 5.996366 2.458671 4.305997 5.303418 14 H 4.042576 3.727336 5.929458 5.607854 4.023735 15 O 5.379744 3.115122 6.265362 4.999246 3.354558 16 S 5.257342 3.052587 5.639148 4.097993 2.929822 17 O 5.120842 4.044974 5.071125 3.743632 3.573146 18 H 4.599065 2.104669 5.993881 4.916404 2.707182 19 H 4.875473 1.801867 4.765037 2.444018 1.079669 11 12 13 14 15 11 C 0.000000 12 H 2.639953 0.000000 13 H 4.571447 2.494896 0.000000 14 H 1.080660 2.442295 4.764590 0.000000 15 O 3.144544 5.054123 6.308293 3.735370 0.000000 16 S 3.833574 5.493248 6.215284 4.640323 1.408933 17 O 4.708559 5.799798 5.970806 5.504475 2.629250 18 H 1.082093 3.722026 5.559744 1.800752 2.732714 19 H 4.022949 5.608402 5.932781 5.103090 3.983362 16 17 18 19 16 S 0.000000 17 O 1.407398 0.000000 18 H 3.511129 4.629073 0.000000 19 H 3.233372 3.660752 3.728760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046536 0.6748478 0.5840158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3378639346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128916298888E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026626 0.000017634 -0.000013639 2 6 -0.000018030 0.000018735 -0.000096962 3 6 0.000047340 0.000038397 -0.000036604 4 6 0.000112693 0.000054820 -0.000016226 5 6 0.000186244 0.000015373 0.000141687 6 6 0.000153653 -0.000032975 0.000134617 7 1 0.000013886 0.000004708 0.000001203 8 1 -0.000003050 0.000006595 -0.000004048 9 1 -0.000003350 0.000023527 -0.000023109 10 6 0.000070687 0.000082024 -0.000004329 11 6 0.000081849 0.000022212 -0.000116044 12 1 0.000014281 -0.000020029 0.000029118 13 1 0.000005475 -0.000009464 0.000028753 14 1 0.000008173 -0.000001134 -0.000005111 15 8 -0.000313846 -0.000127741 0.000128635 16 16 -0.000314152 -0.000147418 -0.000022301 17 8 -0.000091721 0.000043089 -0.000092731 18 1 0.000020700 0.000001951 -0.000031284 19 1 0.000002544 0.000009695 -0.000001625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314152 RMS 0.000087767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044255754 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.76773 # 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 2.540678 -1.209430 -0.286509 2 6 0 1.449611 -1.370595 0.486738 3 6 0 0.656707 -0.226067 0.967133 4 6 0 1.046802 1.121540 0.473776 5 6 0 2.282089 1.213644 -0.322816 6 6 0 2.981116 0.121684 -0.687411 7 1 0 -0.963857 0.379350 2.229960 8 1 0 3.127512 -2.057142 -0.638287 9 1 0 1.108700 -2.360123 0.791752 10 6 0 -0.371285 -0.421947 1.812510 11 6 0 0.310466 2.220830 0.707504 12 1 0 2.595954 2.216010 -0.615334 13 1 0 3.886737 0.189439 -1.287731 14 1 0 0.579881 3.204067 0.349118 15 8 0 -2.347735 1.009433 -0.493359 16 16 0 -2.263965 -0.395653 -0.434211 17 8 0 -1.872182 -1.456869 -1.271368 18 1 0 -0.626553 2.215180 1.248812 19 1 0 -0.652585 -1.394895 2.186496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467380 1.472895 0.000000 4 C 2.871083 2.524512 1.487152 0.000000 5 C 2.437104 2.833142 2.525590 1.472745 0.000000 6 C 1.458278 2.439474 2.874252 2.467720 1.346828 7 H 4.597673 3.453397 2.141842 2.770879 4.212941 8 H 1.089375 2.133631 3.469162 3.958542 3.392979 9 H 2.130094 1.090146 2.188435 3.496701 3.923126 10 C 3.674988 2.444026 1.345287 2.487072 3.778249 11 C 4.210533 3.774218 2.484874 1.343599 2.441983 12 H 3.441631 3.923315 3.496945 2.187213 1.090328 13 H 2.184298 3.394412 3.961080 3.469431 2.134233 14 H 4.871108 4.658637 3.486210 2.137866 2.703847 15 O 5.372404 4.587479 3.561765 3.531402 4.637463 16 S 4.875309 3.948329 3.243894 3.753330 4.823780 17 O 4.528190 3.759346 3.594585 4.267808 5.028853 18 H 4.910856 4.212955 2.772325 2.144025 3.454459 19 H 4.043152 2.703515 2.137113 3.486226 4.659768 6 7 8 9 10 6 C 0.000000 7 H 4.913274 0.000000 8 H 2.184291 5.559013 0.000000 9 H 3.442853 3.724062 2.492471 0.000000 10 C 4.217076 1.080501 4.574040 2.643639 0.000000 11 C 3.672135 2.707918 5.296031 4.650743 2.944502 12 H 2.130668 4.913377 4.306148 5.013263 4.653789 13 H 1.088634 5.994871 2.458725 4.306043 5.302456 14 H 4.042450 3.728233 5.928381 5.606762 4.024202 15 O 5.405776 3.119068 6.277198 4.995233 3.357415 16 S 5.276611 3.064101 5.645371 4.091087 2.937802 17 O 5.136861 4.056605 5.075239 3.736038 3.582465 18 H 4.598583 2.108719 5.992234 4.914611 2.708755 19 H 4.874745 1.801866 4.765197 2.445220 1.079641 11 12 13 14 15 11 C 0.000000 12 H 2.640716 0.000000 13 H 4.571348 2.495040 0.000000 14 H 1.080638 2.443557 4.764719 0.000000 15 O 3.158416 5.090262 6.338143 3.754614 0.000000 16 S 3.844111 5.520181 6.237144 4.653928 1.408823 17 O 4.712256 5.821053 5.989636 5.510255 2.629467 18 H 1.082151 3.722847 5.559448 1.800786 2.729735 19 H 4.023475 5.607307 5.931763 5.103467 3.979440 16 17 18 19 16 S 0.000000 17 O 1.407304 0.000000 18 H 3.511428 4.624591 0.000000 19 H 3.234677 3.667162 3.729955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077839 0.6711871 0.5806631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1293150891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000065 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129359471844E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029485 0.000020617 -0.000008183 2 6 -0.000011324 0.000016319 -0.000097444 3 6 0.000042440 0.000032701 -0.000039738 4 6 0.000099011 0.000056414 -0.000023556 5 6 0.000170282 0.000016193 0.000141059 6 6 0.000149984 -0.000032534 0.000136413 7 1 0.000013010 0.000003710 0.000000516 8 1 -0.000001813 0.000006602 -0.000003478 9 1 -0.000001707 0.000024107 -0.000023255 10 6 0.000065579 0.000071754 -0.000009215 11 6 0.000064882 0.000005954 -0.000130748 12 1 0.000011520 -0.000020662 0.000029290 13 1 0.000003029 -0.000009543 0.000030428 14 1 0.000006036 -0.000001788 -0.000006662 15 8 -0.000279403 -0.000115960 0.000135946 16 16 -0.000294864 -0.000131837 -0.000010068 17 8 -0.000091564 0.000049665 -0.000084652 18 1 0.000022920 -0.000000215 -0.000034793 19 1 0.000002497 0.000008505 -0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294864 RMS 0.000082673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051060473 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.03332 # 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 2.543373 -1.209799 -0.287080 2 6 0 1.447960 -1.369702 0.480251 3 6 0 0.659498 -0.223557 0.964176 4 6 0 1.053348 1.123560 0.472409 5 6 0 2.295691 1.214592 -0.313352 6 6 0 2.992780 0.121381 -0.677907 7 1 0 -0.955847 0.385523 2.231650 8 1 0 3.127323 -2.058492 -0.641244 9 1 0 1.100366 -2.359097 0.778013 10 6 0 -0.366837 -0.417215 1.811936 11 6 0 0.314106 2.222658 0.697411 12 1 0 2.616029 2.217041 -0.598376 13 1 0 3.903361 0.188074 -1.270796 14 1 0 0.586540 3.205637 0.340666 15 8 0 -2.362503 1.005334 -0.485595 16 16 0 -2.271988 -0.399537 -0.433997 17 8 0 -1.876897 -1.455093 -1.276589 18 1 0 -0.628466 2.217019 1.229131 19 1 0 -0.650518 -1.389683 2.185294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467246 1.472924 0.000000 4 C 2.870812 2.524309 1.487171 0.000000 5 C 2.437151 2.833201 2.525367 1.472794 0.000000 6 C 1.458338 2.439492 2.873956 2.467587 1.346827 7 H 4.597128 3.453476 2.141683 2.770648 4.211518 8 H 1.089363 2.133645 3.469081 3.958163 3.392964 9 H 2.130159 1.090131 2.188504 3.496356 3.923153 10 C 3.674695 2.444199 1.345200 2.487016 3.777393 11 C 4.209586 3.773306 2.484840 1.343548 2.442236 12 H 3.441716 3.923333 3.496584 2.187293 1.090302 13 H 2.184333 3.394381 3.960705 3.469362 2.134254 14 H 4.870249 4.657816 3.486181 2.137828 2.704292 15 O 5.386450 4.592743 3.569943 3.549617 4.666072 16 S 4.885265 3.951593 3.252609 3.768190 4.845994 17 O 4.536307 3.761442 3.601528 4.277240 5.046338 18 H 4.909434 4.211524 2.772267 2.144010 3.454679 19 H 4.043011 2.703920 2.137082 3.486191 4.658930 6 7 8 9 10 6 C 0.000000 7 H 4.911918 0.000000 8 H 2.184329 5.558687 0.000000 9 H 3.442920 3.724783 2.492631 0.000000 10 C 4.216210 1.080500 4.573952 2.644350 0.000000 11 C 3.671805 2.709564 5.294755 4.649428 2.945298 12 H 2.130741 4.911395 4.306210 5.013254 4.652569 13 H 1.088634 5.993163 2.458786 4.306097 5.301339 14 H 4.042291 3.729319 5.927122 5.605492 4.024751 15 O 5.431152 3.121901 6.288835 4.990747 3.359312 16 S 5.296096 3.074772 5.652225 4.084313 2.945188 17 O 5.153391 4.067424 5.080351 3.728632 3.591164 18 H 4.598033 2.113434 5.990347 4.912556 2.710591 19 H 4.873895 1.801868 4.765366 2.446589 1.079613 11 12 13 14 15 11 C 0.000000 12 H 2.641579 0.000000 13 H 4.571227 2.495211 0.000000 14 H 1.080617 2.444984 4.764850 0.000000 15 O 3.169482 5.125108 6.367535 3.771059 0.000000 16 S 3.852775 5.546730 6.259429 4.665679 1.408729 17 O 4.714130 5.842167 6.009277 5.514203 2.629675 18 H 1.082220 3.723778 5.559110 1.800825 2.723113 19 H 4.024091 5.606033 5.930572 5.103913 3.975002 16 17 18 19 16 S 0.000000 17 O 1.407216 0.000000 18 H 3.509063 4.617534 0.000000 19 H 3.235775 3.673270 3.731358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115130 0.6676478 0.5774257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9387502785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129781377120E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032134 0.000023030 -0.000002751 2 6 -0.000004451 0.000014029 -0.000098033 3 6 0.000038174 0.000027732 -0.000042670 4 6 0.000086057 0.000059239 -0.000030278 5 6 0.000155251 0.000017127 0.000140841 6 6 0.000146788 -0.000031702 0.000138259 7 1 0.000012132 0.000002914 -0.000000103 8 1 -0.000000656 0.000006463 -0.000002921 9 1 -0.000000166 0.000024380 -0.000023320 10 6 0.000060992 0.000062358 -0.000013726 11 6 0.000050547 -0.000010366 -0.000144565 12 1 0.000008974 -0.000020990 0.000029393 13 1 0.000000577 -0.000009539 0.000032067 14 1 0.000004190 -0.000002440 -0.000008127 15 8 -0.000248460 -0.000105007 0.000142895 16 16 -0.000278250 -0.000117840 0.000000906 17 8 -0.000091823 0.000055645 -0.000077678 18 1 0.000025516 -0.000002400 -0.000038133 19 1 0.000002473 0.000007367 -0.000002056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278250 RMS 0.000078662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058084732 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.29892 # 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 2.546512 -1.210026 -0.287372 2 6 0 1.446537 -1.368909 0.473611 3 6 0 0.662113 -0.221370 0.960873 4 6 0 1.059361 1.125286 0.470529 5 6 0 2.309047 1.215523 -0.303684 6 6 0 3.004661 0.121242 -0.667849 7 1 0 -0.948131 0.391067 2.232943 8 1 0 3.127928 -2.059512 -0.643758 9 1 0 1.092403 -2.358176 0.763928 10 6 0 -0.362544 -0.412996 1.810985 11 6 0 0.316626 2.223886 0.685932 12 1 0 2.635650 2.218076 -0.581014 13 1 0 3.920415 0.187034 -1.252816 14 1 0 0.591784 3.206618 0.330665 15 8 0 -2.376176 1.001554 -0.477117 16 16 0 -2.279898 -0.403126 -0.433468 17 8 0 -1.881812 -1.452935 -1.281674 18 1 0 -0.631763 2.217952 1.207370 19 1 0 -0.648373 -1.385018 2.183790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467086 1.472953 0.000000 4 C 2.870490 2.524069 1.487187 0.000000 5 C 2.437200 2.833266 2.525105 1.472842 0.000000 6 C 1.458403 2.439515 2.873613 2.467428 1.346828 7 H 4.596522 3.453578 2.141524 2.770416 4.209918 8 H 1.089349 2.133664 3.468984 3.957719 3.392944 9 H 2.130237 1.090111 2.188578 3.495952 3.923179 10 C 3.674366 2.444404 1.345114 2.486955 3.776413 11 C 4.208499 3.772261 2.484800 1.343494 2.442514 12 H 3.441810 3.923351 3.496164 2.187377 1.090273 13 H 2.184369 3.394345 3.960271 3.469274 2.134278 14 H 4.869258 4.656875 3.486146 2.137787 2.704783 15 O 5.399995 4.597403 3.576949 3.565986 4.693312 16 S 4.895576 3.954977 3.260775 3.782050 4.867780 17 O 4.545074 3.763774 3.607954 4.285784 5.063639 18 H 4.907822 4.209906 2.772214 2.144004 3.454925 19 H 4.042840 2.704370 2.137048 3.486150 4.657968 6 7 8 9 10 6 C 0.000000 7 H 4.910394 0.000000 8 H 2.184368 5.558327 0.000000 9 H 3.442997 3.725603 2.492817 0.000000 10 C 4.215222 1.080499 4.573857 2.645170 0.000000 11 C 3.671426 2.711472 5.293297 4.647925 2.946212 12 H 2.130827 4.909154 4.306278 5.013238 4.651168 13 H 1.088632 5.991233 2.458853 4.306158 5.300061 14 H 4.042098 3.730593 5.925677 5.604040 4.025382 15 O 5.455707 3.123529 6.300243 4.985882 3.360220 16 S 5.315681 3.084492 5.659719 4.077793 2.951934 17 O 5.170342 4.077332 5.086489 3.721546 3.599193 18 H 4.597414 2.118820 5.988209 4.910227 2.712696 19 H 4.872917 1.801874 4.765545 2.448131 1.079587 11 12 13 14 15 11 C 0.000000 12 H 2.642547 0.000000 13 H 4.571083 2.495409 0.000000 14 H 1.080597 2.446581 4.764984 0.000000 15 O 3.177729 5.158402 6.396265 3.784654 0.000000 16 S 3.859558 5.572708 6.281997 4.675543 1.408652 17 O 4.714194 5.862995 6.029608 5.516317 2.629872 18 H 1.082301 3.724822 5.558728 1.800872 2.712950 19 H 4.024797 5.604572 5.929201 5.104428 3.970070 16 17 18 19 16 S 0.000000 17 O 1.407134 0.000000 18 H 3.504104 4.607969 0.000000 19 H 3.236669 3.679053 3.732970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158164 0.6642430 0.5743191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7667506740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000439 0.000133 -0.000153 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130187026739E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034654 0.000024846 0.000002671 2 6 0.000002483 0.000011901 -0.000098562 3 6 0.000034504 0.000023439 -0.000045487 4 6 0.000073860 0.000062803 -0.000036430 5 6 0.000141255 0.000018034 0.000140737 6 6 0.000143973 -0.000030342 0.000140084 7 1 0.000011223 0.000002313 -0.000000668 8 1 0.000000418 0.000006201 -0.000002349 9 1 0.000001240 0.000024298 -0.000023265 10 6 0.000056699 0.000053748 -0.000018070 11 6 0.000038696 -0.000026344 -0.000157331 12 1 0.000006700 -0.000020971 0.000029373 13 1 -0.000001775 -0.000009414 0.000033585 14 1 0.000002622 -0.000003100 -0.000009498 15 8 -0.000220726 -0.000095101 0.000149501 16 16 -0.000264075 -0.000105168 0.000010774 17 8 -0.000092459 0.000061096 -0.000071683 18 1 0.000028255 -0.000004529 -0.000041135 19 1 0.000002452 0.000006291 -0.000002247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264075 RMS 0.000075620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064798870 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.56452 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550092 -1.210111 -0.287363 2 6 0 1.445381 -1.368220 0.466885 3 6 0 0.664551 -0.219515 0.957250 4 6 0 1.064827 1.126714 0.468158 5 6 0 2.322064 1.216438 -0.293883 6 6 0 3.016676 0.121272 -0.657305 7 1 0 -0.940788 0.395965 2.233775 8 1 0 3.129349 -2.060198 -0.645782 9 1 0 1.084912 -2.357367 0.749627 10 6 0 -0.358442 -0.409305 1.809639 11 6 0 0.318086 2.224514 0.673182 12 1 0 2.654660 2.219120 -0.563385 13 1 0 3.937760 0.186330 -1.233918 14 1 0 0.595666 3.207017 0.319229 15 8 0 -2.388711 0.998108 -0.467989 16 16 0 -2.287667 -0.406409 -0.432642 17 8 0 -1.886914 -1.450415 -1.286608 18 1 0 -0.636305 2.217976 1.183740 19 1 0 -0.646173 -1.380916 2.181979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870118 2.523791 1.487201 0.000000 5 C 2.437248 2.833337 2.524806 1.472889 0.000000 6 C 1.458471 2.439541 2.873224 2.467245 1.346830 7 H 4.595852 3.453701 2.141365 2.770179 4.208139 8 H 1.089335 2.133685 3.468870 3.957212 3.392917 9 H 2.130327 1.090087 2.188657 3.495490 3.923205 10 C 3.674000 2.444643 1.345029 2.486890 3.775309 11 C 4.207274 3.771087 2.484756 1.343437 2.442819 12 H 3.441911 3.923369 3.495684 2.187464 1.090240 13 H 2.184407 3.394305 3.959775 3.469168 2.134306 14 H 4.868137 4.655815 3.486107 2.137745 2.705321 15 O 5.413006 4.601495 3.582781 3.580480 4.719045 16 S 4.906215 3.958519 3.268381 3.794881 4.889018 17 O 4.554477 3.766389 3.613860 4.293434 5.080660 18 H 4.906022 4.208099 2.772163 2.144006 3.455198 19 H 4.042640 2.704867 2.137010 3.486103 4.656884 6 7 8 9 10 6 C 0.000000 7 H 4.908699 0.000000 8 H 2.184408 5.557932 0.000000 9 H 3.443082 3.726526 2.493030 0.000000 10 C 4.214113 1.080499 4.573754 2.646099 0.000000 11 C 3.670997 2.713633 5.291657 4.646235 2.947241 12 H 2.130926 4.906653 4.306354 5.013216 4.649586 13 H 1.088627 5.989079 2.458927 4.306226 5.298619 14 H 4.041873 3.732049 5.924049 5.602408 4.026094 15 O 5.479315 3.123873 6.311406 4.980749 3.360118 16 S 5.335258 3.093164 5.667849 4.071644 2.957996 17 O 5.187622 4.086242 5.093662 3.714912 3.606506 18 H 4.596726 2.124854 5.985823 4.907627 2.715062 19 H 4.871814 1.801884 4.765735 2.449846 1.079562 11 12 13 14 15 11 C 0.000000 12 H 2.643617 0.000000 13 H 4.570915 2.495635 0.000000 14 H 1.080576 2.448348 4.765124 0.000000 15 O 3.183252 5.189949 6.424163 3.795458 0.000000 16 S 3.864525 5.597955 6.304706 4.683564 1.408591 17 O 4.712527 5.883404 6.050499 5.516665 2.630057 18 H 1.082393 3.725977 5.558302 1.800926 2.699484 19 H 4.025592 5.602926 5.927651 5.105010 3.964659 16 17 18 19 16 S 0.000000 17 O 1.407057 0.000000 18 H 3.496725 4.596056 0.000000 19 H 3.237345 3.684476 3.734782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206582 0.6609807 0.5713528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6133101403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130580638073E-01 A.U. after 14 cycles NFock= 13 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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037118 0.000026075 0.000008102 2 6 0.000009390 0.000009974 -0.000098853 3 6 0.000031401 0.000019743 -0.000048257 4 6 0.000062549 0.000066504 -0.000042046 5 6 0.000128389 0.000018775 0.000140437 6 6 0.000141437 -0.000028371 0.000141818 7 1 0.000010268 0.000001877 -0.000001200 8 1 0.000001399 0.000005845 -0.000001751 9 1 0.000002486 0.000023847 -0.000023066 10 6 0.000052492 0.000045836 -0.000022422 11 6 0.000029118 -0.000041446 -0.000168810 12 1 0.000004725 -0.000020601 0.000029166 13 1 -0.000003939 -0.000009149 0.000034894 14 1 0.000001325 -0.000003755 -0.000010753 15 8 -0.000195953 -0.000086370 0.000155684 16 16 -0.000252088 -0.000093580 0.000019694 17 8 -0.000093407 0.000066019 -0.000066562 18 1 0.000030868 -0.000006521 -0.000043623 19 1 0.000002424 0.000005299 -0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252088 RMS 0.000073393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070725448 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.83013 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557507 -1.160442 -0.210808 2 6 0 1.468519 -1.391575 0.562262 3 6 0 0.530967 -0.325632 0.897295 4 6 0 0.802514 1.003963 0.369946 5 6 0 1.974702 1.182645 -0.477596 6 6 0 2.819902 0.158079 -0.745741 7 1 0 -1.202017 0.136829 2.108327 8 1 0 3.261247 -1.956378 -0.455128 9 1 0 1.256190 -2.383494 0.959845 10 6 0 -0.648558 -0.611489 1.552338 11 6 0 -0.104737 2.022375 0.532827 12 1 0 2.148895 2.180879 -0.880040 13 1 0 3.703278 0.290278 -1.366524 14 1 0 -0.039581 2.945354 -0.031293 15 8 0 -1.709872 1.146737 -0.421511 16 16 0 -2.019276 -0.269595 -0.262573 17 8 0 -1.773480 -1.370227 -1.137760 18 1 0 -0.842606 2.051524 1.328219 19 1 0 -0.876831 -1.618754 1.878000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355343 0.000000 3 C 2.455945 1.458591 0.000000 4 C 2.846388 2.493822 1.455904 0.000000 5 C 2.429175 2.822079 2.499920 1.457492 0.000000 6 C 1.446894 2.436911 2.858806 2.455633 1.354990 7 H 4.603838 3.443559 2.164186 2.791421 4.227562 8 H 1.090164 2.137278 3.455838 3.935700 3.392517 9 H 2.135348 1.089522 2.182809 3.468236 3.911501 10 C 3.699849 2.463900 1.379156 2.472517 3.771080 11 C 4.215550 3.759130 2.459694 1.373608 2.459709 12 H 3.432093 3.912234 3.472638 2.181820 1.090310 13 H 2.180151 3.397498 3.945603 3.455301 2.138804 14 H 4.861548 4.629862 3.447775 2.153861 2.713608 15 O 4.855717 4.184854 2.988055 2.637967 3.685176 16 S 4.662964 3.755517 2.802173 3.159830 4.255243 17 O 4.434039 3.660750 3.247015 3.813883 4.582777 18 H 4.924033 4.216980 2.779077 2.173037 3.457332 19 H 4.045719 2.698786 2.148450 3.460212 4.639817 6 7 8 9 10 6 C 0.000000 7 H 4.931733 0.000000 8 H 2.179489 5.556397 0.000000 9 H 3.437122 3.703217 2.490950 0.000000 10 C 4.231266 1.084168 4.596218 2.668167 0.000000 11 C 3.696464 2.691005 5.304374 4.630998 2.876175 12 H 2.135417 4.933264 4.305204 5.001560 4.641069 13 H 1.087751 6.013323 2.464447 4.306888 5.317087 14 H 4.056597 3.717128 5.924701 5.572970 3.940795 15 O 4.647733 2.770904 5.860246 4.813335 2.848477 16 S 4.882008 2.540523 5.546733 4.085530 2.299927 17 O 4.856806 3.624205 5.114494 3.821722 3.012932 18 H 4.615236 2.098524 6.007097 4.920368 2.679463 19 H 4.868982 1.800240 4.762475 2.444916 1.082934 11 12 13 14 15 11 C 0.000000 12 H 2.664615 0.000000 13 H 4.594417 2.495425 0.000000 14 H 1.083682 2.468647 4.779253 0.000000 15 O 2.062513 4.021167 5.561363 2.485390 0.000000 16 S 3.090509 4.874396 5.854894 3.782668 1.458419 17 O 4.133438 5.297340 5.727521 4.780682 2.617664 18 H 1.085333 3.720513 5.570340 1.814402 2.152289 19 H 3.957706 5.585607 5.928637 5.017715 3.691834 16 17 18 19 16 S 0.000000 17 O 1.427501 0.000000 18 H 3.050044 4.319255 0.000000 19 H 2.776232 3.156034 3.711383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663663 0.8141830 0.6910062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4319197516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= -0.018724 -0.009106 -0.006765 Rot= 0.999990 0.002502 -0.001692 -0.003143 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558053917683E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148530 0.000236902 -0.000063247 2 6 -0.000202981 0.000174716 0.000192081 3 6 0.000370691 0.000151151 -0.000567544 4 6 0.000162741 -0.000775930 -0.000282584 5 6 -0.000409220 0.000043924 0.000199546 6 6 0.000026193 -0.000192030 0.000126260 7 1 0.000100484 -0.000087956 0.000050542 8 1 -0.000001703 0.000005542 0.000007609 9 1 -0.000001815 0.000008205 0.000005223 10 6 -0.001616144 0.000010083 -0.001419598 11 6 -0.002416728 -0.000873801 -0.001287339 12 1 -0.000022689 -0.000003704 0.000007590 13 1 -0.000003149 0.000014573 0.000013853 14 1 -0.000158516 -0.000121249 -0.000120749 15 8 0.002419189 0.001285916 0.001140878 16 16 0.001193796 -0.000226094 0.001940122 17 8 0.000260711 0.000296717 0.000118506 18 1 0.000188906 0.000064719 0.000007054 19 1 -0.000038295 -0.000011686 -0.000068201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002419189 RMS 0.000711721 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 = 0.000003674 at pt 38 Maximum DWI gradient std dev = 0.078022724 at pt 40 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.26567 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.558161 -1.159082 -0.210866 2 6 0 1.467774 -1.390287 0.563308 3 6 0 0.531820 -0.325044 0.893767 4 6 0 0.801716 0.999552 0.367795 5 6 0 1.972227 1.182452 -0.476328 6 6 0 2.819865 0.157452 -0.744760 7 1 0 -1.198186 0.134596 2.113655 8 1 0 3.261078 -1.956067 -0.454372 9 1 0 1.255980 -2.382348 0.960562 10 6 0 -0.660254 -0.611284 1.538960 11 6 0 -0.122746 2.013214 0.521066 12 1 0 2.146664 2.180589 -0.878693 13 1 0 3.703120 0.291938 -1.365102 14 1 0 -0.060375 2.932620 -0.049945 15 8 0 -1.694228 1.153368 -0.413633 16 16 0 -2.015202 -0.269419 -0.256194 17 8 0 -1.771761 -1.368329 -1.137049 18 1 0 -0.837561 2.053523 1.337543 19 1 0 -0.882930 -1.619163 1.867469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357109 0.000000 3 C 2.453954 1.456007 0.000000 4 C 2.842473 2.488612 1.450533 0.000000 5 C 2.428286 2.820337 2.494890 1.454680 0.000000 6 C 1.444574 2.436121 2.855297 2.453535 1.356897 7 H 4.602949 3.440376 2.166175 2.792093 4.225818 8 H 1.090216 2.138157 3.453485 3.931934 3.392922 9 H 2.136422 1.089428 2.182056 3.463376 3.909663 10 C 3.704075 2.467235 1.385369 2.470582 3.769461 11 C 4.217399 3.757041 2.456586 1.380447 2.464524 12 H 3.430558 3.910424 3.468073 2.181161 1.090231 13 H 2.179141 3.397855 3.942119 3.452795 2.139842 14 H 4.860521 4.625889 3.442915 2.157420 2.715947 15 O 4.844724 4.174069 2.974943 2.619928 3.667107 16 S 4.659314 3.749540 2.795143 3.151932 4.249233 17 O 4.432812 3.658727 3.243322 3.807125 4.578262 18 H 4.924361 4.215902 2.780238 2.176808 3.455981 19 H 4.046265 2.697968 2.150432 3.456114 4.636200 6 7 8 9 10 6 C 0.000000 7 H 4.931104 0.000000 8 H 2.178522 5.554337 0.000000 9 H 3.435759 3.699670 2.490817 0.000000 10 C 4.232914 1.084426 4.599854 2.672670 0.000000 11 C 3.702044 2.687399 5.306311 4.627635 2.865835 12 H 2.136404 4.932368 4.305101 4.999657 4.638792 13 H 1.087682 6.012430 2.465433 4.306857 5.318686 14 H 4.059570 3.715470 5.924093 5.568016 3.929851 15 O 4.634493 2.769682 5.850239 4.805562 2.827670 16 S 4.878400 2.539079 5.542850 4.079901 2.274936 17 O 4.854372 3.626961 5.112821 3.820395 2.994927 18 H 4.616040 2.101114 6.007213 4.919550 2.678283 19 H 4.867318 1.798794 4.762064 2.445377 1.083200 11 12 13 14 15 11 C 0.000000 12 H 2.671622 0.000000 13 H 4.599748 2.495226 0.000000 14 H 1.084090 2.474550 4.781918 0.000000 15 O 2.020533 4.002988 5.547857 2.442843 0.000000 16 S 3.065279 4.869412 5.851838 3.757252 1.467015 17 O 4.111378 5.292979 5.725628 4.754871 2.624557 18 H 1.085918 3.719334 5.570032 1.817127 2.147271 19 H 3.947764 5.581931 5.927367 5.007175 3.680836 16 17 18 19 16 S 0.000000 17 O 1.429256 0.000000 18 H 3.053341 4.324974 0.000000 19 H 2.759309 3.143256 3.710997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746063 0.8172842 0.6928973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7644593050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= -0.000218 -0.000119 -0.000107 Rot= 1.000000 0.000021 0.000001 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620581846528E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-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 0.000292963 0.000485635 -0.000112244 2 6 -0.000357788 0.000409285 0.000398743 3 6 0.000609539 0.000240904 -0.001197931 4 6 0.000144198 -0.001577146 -0.000675267 5 6 -0.000833928 0.000042750 0.000469691 6 6 0.000044749 -0.000358860 0.000292010 7 1 0.000171558 -0.000135774 0.000109610 8 1 -0.000007016 0.000008649 0.000014574 9 1 -0.000005612 0.000023823 0.000013776 10 6 -0.003645078 0.000088145 -0.003618075 11 6 -0.005663298 -0.002427463 -0.003259235 12 1 -0.000051731 -0.000007625 0.000027525 13 1 -0.000005784 0.000036346 0.000029549 14 1 -0.000437018 -0.000273620 -0.000374963 15 8 0.005988133 0.003006086 0.002960793 16 16 0.002927231 -0.000324897 0.004749461 17 8 0.000642775 0.000670306 0.000279139 18 1 0.000307135 0.000101591 0.000106521 19 1 -0.000121029 -0.000008135 -0.000213677 ------------------------------------------------------------------- Cartesian Forces: Max 0.005988133 RMS 0.001717845 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 = 0.000004406 at pt 68 Maximum DWI gradient std dev = 0.039496534 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 0.53128 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.558961 -1.157623 -0.211106 2 6 0 1.466933 -1.388912 0.564473 3 6 0 0.533263 -0.324337 0.890059 4 6 0 0.801502 0.994833 0.365643 5 6 0 1.969798 1.182367 -0.474800 6 6 0 2.819934 0.156521 -0.743792 7 1 0 -1.193210 0.132106 2.120028 8 1 0 3.260740 -1.955906 -0.453861 9 1 0 1.255677 -2.381229 0.961089 10 6 0 -0.672049 -0.610883 1.526023 11 6 0 -0.141372 2.004151 0.509367 12 1 0 2.144613 2.180244 -0.877398 13 1 0 3.702832 0.293451 -1.364006 14 1 0 -0.079102 2.921028 -0.066667 15 8 0 -1.678730 1.161015 -0.405788 16 16 0 -2.011467 -0.269652 -0.250064 17 8 0 -1.770078 -1.366837 -1.136453 18 1 0 -0.830819 2.056886 1.347475 19 1 0 -0.887923 -1.619280 1.858401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359243 0.000000 3 C 2.451608 1.452951 0.000000 4 C 2.838022 2.482855 1.444705 0.000000 5 C 2.427387 2.818588 2.489303 1.451354 0.000000 6 C 1.441817 2.435268 2.851238 2.451057 1.359209 7 H 4.601780 3.436511 2.168380 2.793034 4.223837 8 H 1.090266 2.139212 3.450691 3.927633 3.393484 9 H 2.137709 1.089324 2.181223 3.458125 3.907808 10 C 3.708904 2.470860 1.392600 2.469039 3.768075 11 C 4.219917 3.755338 2.453959 1.388665 2.470010 12 H 3.428847 3.908595 3.463132 2.180436 1.090139 13 H 2.177897 3.398326 3.938101 3.449832 2.141090 14 H 4.859593 4.622137 3.438417 2.161616 2.717997 15 O 4.834461 4.163980 2.962837 2.602743 3.649243 16 S 4.656052 3.743725 2.788999 3.144965 4.243741 17 O 4.431773 3.656758 3.240206 3.800894 4.574155 18 H 4.924719 4.215007 2.782117 2.180923 3.453827 19 H 4.046850 2.696788 2.152750 3.451966 4.632453 6 7 8 9 10 6 C 0.000000 7 H 4.930252 0.000000 8 H 2.177319 5.551790 0.000000 9 H 3.434194 3.695544 2.490634 0.000000 10 C 4.234963 1.084658 4.603896 2.677575 0.000000 11 C 3.708568 2.684240 5.308882 4.624647 2.855453 12 H 2.137607 4.931582 4.304981 4.997728 4.636853 13 H 1.087623 6.011302 2.466459 4.306802 5.320683 14 H 4.062685 3.714964 5.923593 5.563439 3.919521 15 O 4.621821 2.770222 5.840880 4.798604 2.808011 16 S 4.875225 2.539348 5.539057 4.074295 2.250548 17 O 4.852114 3.631016 5.110974 3.818883 2.977569 18 H 4.616577 2.105456 6.007343 4.919312 2.678447 19 H 4.865499 1.796943 4.761436 2.445559 1.083486 11 12 13 14 15 11 C 0.000000 12 H 2.679525 0.000000 13 H 4.605857 2.494959 0.000000 14 H 1.084600 2.480112 4.784378 0.000000 15 O 1.977842 3.984871 5.534623 2.402386 0.000000 16 S 3.040423 4.865032 5.849031 3.734717 1.477083 17 O 4.089618 5.289017 5.723729 4.731768 2.632917 18 H 1.086528 3.717321 5.569185 1.819785 2.143705 19 H 3.937828 5.578284 5.926000 4.997447 3.671780 16 17 18 19 16 S 0.000000 17 O 1.431003 0.000000 18 H 3.059222 4.332896 0.000000 19 H 2.743987 3.132263 3.711941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823201 0.8202105 0.6946269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0716783756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= -0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000009 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.746771678297E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.82D-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 0.000529836 0.000842459 -0.000225523 2 6 -0.000575512 0.000760430 0.000708019 3 6 0.001083584 0.000370994 -0.002072772 4 6 0.000248534 -0.002682170 -0.001197762 5 6 -0.001370852 0.000058126 0.000918010 6 6 0.000096458 -0.000665143 0.000511062 7 1 0.000293199 -0.000189647 0.000243337 8 1 -0.000019496 0.000007967 0.000017260 9 1 -0.000013774 0.000045130 0.000019560 10 6 -0.006373718 0.000263414 -0.006505293 11 6 -0.010231254 -0.004581172 -0.005975064 12 1 -0.000087135 -0.000015592 0.000053599 13 1 -0.000014097 0.000062320 0.000040232 14 1 -0.000760598 -0.000468999 -0.000662442 15 8 0.010800136 0.005814779 0.005440563 16 16 0.004948782 -0.000775628 0.008353277 17 8 0.001154594 0.000965251 0.000418916 18 1 0.000487850 0.000189389 0.000279037 19 1 -0.000196537 -0.000001907 -0.000364018 ------------------------------------------------------------------- Cartesian Forces: Max 0.010800136 RMS 0.003089011 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 = 0.000004739 at pt 68 Maximum DWI gradient std dev = 0.017380168 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.79694 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.559907 -1.156080 -0.211503 2 6 0 1.466002 -1.387479 0.565753 3 6 0 0.535204 -0.323635 0.886242 4 6 0 0.801800 0.989934 0.363446 5 6 0 1.967405 1.182404 -0.473046 6 6 0 2.820097 0.155319 -0.742833 7 1 0 -1.187368 0.129379 2.127044 8 1 0 3.260262 -1.955875 -0.453560 9 1 0 1.255334 -2.380172 0.961454 10 6 0 -0.683836 -0.610352 1.513581 11 6 0 -0.160519 1.995192 0.497729 12 1 0 2.142729 2.179868 -0.876171 13 1 0 3.702426 0.294840 -1.363210 14 1 0 -0.096014 2.910514 -0.081666 15 8 0 -1.663364 1.169552 -0.397986 16 16 0 -2.008058 -0.270240 -0.244174 17 8 0 -1.768428 -1.365670 -1.135949 18 1 0 -0.822664 2.061363 1.357510 19 1 0 -0.892052 -1.619213 1.850505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361726 0.000000 3 C 2.448966 1.449436 0.000000 4 C 2.833175 2.476729 1.438698 0.000000 5 C 2.426514 2.816879 2.483348 1.447549 0.000000 6 C 1.438672 2.434378 2.846756 2.448256 1.361900 7 H 4.600356 3.432035 2.170729 2.794212 4.221601 8 H 1.090304 2.140430 3.447495 3.922923 3.394209 9 H 2.139191 1.089219 2.180273 3.452668 3.905992 10 C 3.714243 2.474693 1.400649 2.467963 3.766927 11 C 4.223061 3.754020 2.451924 1.398083 2.476104 12 H 3.427006 3.906798 3.458000 2.179606 1.090038 13 H 2.176453 3.398924 3.933680 3.446465 2.142535 14 H 4.858802 4.618635 3.434385 2.166292 2.719787 15 O 4.824868 4.154532 2.951702 2.586324 3.631567 16 S 4.653180 3.738088 2.783680 3.138876 4.238734 17 O 4.430915 3.654832 3.237562 3.795145 4.570401 18 H 4.924990 4.214189 2.784621 2.185179 3.450795 19 H 4.047516 2.695312 2.155315 3.447917 4.628654 6 7 8 9 10 6 C 0.000000 7 H 4.929162 0.000000 8 H 2.175905 5.548803 0.000000 9 H 3.432461 3.690967 2.490387 0.000000 10 C 4.237358 1.084935 4.608252 2.682813 0.000000 11 C 3.715939 2.681481 5.312027 4.622066 2.845115 12 H 2.139020 4.930856 4.304864 4.995828 4.635268 13 H 1.087583 6.009936 2.467527 4.306739 5.323024 14 H 4.065949 3.715395 5.923229 5.559280 3.909840 15 O 4.609665 2.772058 5.832107 4.792433 2.789556 16 S 4.872457 2.540847 5.535378 4.068793 2.226869 17 O 4.850000 3.635921 5.108984 3.817256 2.960887 18 H 4.616725 2.111340 6.007368 4.919570 2.679869 19 H 4.863580 1.794787 4.760648 2.445554 1.083823 11 12 13 14 15 11 C 0.000000 12 H 2.688244 0.000000 13 H 4.612660 2.494633 0.000000 14 H 1.085207 2.485367 4.786674 0.000000 15 O 1.934562 3.966830 5.521637 2.363809 0.000000 16 S 3.015958 4.861222 5.846468 3.714771 1.488447 17 O 4.068128 5.285401 5.721816 4.711075 2.642532 18 H 1.087215 3.714421 5.567706 1.822170 2.140997 19 H 3.927985 5.574735 5.924591 4.988526 3.664402 16 17 18 19 16 S 0.000000 17 O 1.432708 0.000000 18 H 3.067071 4.342391 0.000000 19 H 2.729996 3.122695 3.714095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895166 0.8229689 0.6962017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3562887263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= -0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955532028115E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000879417 0.001314359 -0.000411241 2 6 -0.000865262 0.001202175 0.001132299 3 6 0.001804693 0.000460836 -0.003167901 4 6 0.000521583 -0.004035746 -0.001891106 5 6 -0.002009676 0.000126922 0.001547527 6 6 0.000189459 -0.001136980 0.000786198 7 1 0.000465274 -0.000262254 0.000429968 8 1 -0.000039342 0.000002919 0.000014615 9 1 -0.000024156 0.000068308 0.000020813 10 6 -0.009693500 0.000505109 -0.009885814 11 6 -0.016063182 -0.007241112 -0.009348361 12 1 -0.000126966 -0.000026916 0.000081225 13 1 -0.000029155 0.000091195 0.000043524 14 1 -0.001092493 -0.000677694 -0.000950988 15 8 0.016715376 0.009829121 0.008470279 16 16 0.007095644 -0.001734250 0.012606195 17 8 0.001784708 0.001166274 0.000538802 18 1 0.000750542 0.000340152 0.000497621 19 1 -0.000262962 0.000007581 -0.000513653 ------------------------------------------------------------------- Cartesian Forces: Max 0.016715376 RMS 0.004788840 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 = 0.000003858 at pt 69 Maximum DWI gradient std dev = 0.009312545 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.06262 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.560982 -1.154477 -0.212013 2 6 0 1.465004 -1.386023 0.567129 3 6 0 0.537462 -0.323078 0.882390 4 6 0 0.802457 0.985034 0.361143 5 6 0 1.965050 1.182560 -0.471116 6 6 0 2.820334 0.153906 -0.741873 7 1 0 -1.180993 0.126428 2.134250 8 1 0 3.259674 -1.955946 -0.453423 9 1 0 1.254994 -2.379201 0.961687 10 6 0 -0.695506 -0.609752 1.501596 11 6 0 -0.180064 1.986283 0.486132 12 1 0 2.140974 2.179479 -0.875032 13 1 0 3.701920 0.296137 -1.362666 14 1 0 -0.111350 2.900954 -0.095143 15 8 0 -1.648091 1.178858 -0.390231 16 16 0 -2.004928 -0.271123 -0.238469 17 8 0 -1.766791 -1.364743 -1.135511 18 1 0 -0.813356 2.066718 1.367180 19 1 0 -0.895605 -1.619062 1.843403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364494 0.000000 3 C 2.446135 1.445536 0.000000 4 C 2.828149 2.470487 1.432857 0.000000 5 C 2.425698 2.815247 2.477283 1.443363 0.000000 6 C 1.435229 2.433473 2.842050 2.445250 1.364898 7 H 4.598700 3.427050 2.173085 2.795566 4.219116 8 H 1.090322 2.141771 3.443994 3.918009 3.395082 9 H 2.140824 1.089120 2.179170 3.447248 3.904260 10 C 3.719932 2.478634 1.409187 2.467361 3.765971 11 C 4.226714 3.753032 2.450513 1.408357 2.482702 12 H 3.425093 3.905069 3.452908 2.178636 1.089929 13 H 2.174862 3.399642 3.929058 3.442816 2.144137 14 H 4.858141 4.615372 3.430876 2.171172 2.721336 15 O 4.815860 4.145661 2.941431 2.570470 3.614048 16 S 4.650650 3.732615 2.778987 3.133508 4.234152 17 O 4.430201 3.652935 3.235208 3.789784 4.566926 18 H 4.925049 4.213362 2.787626 2.189293 3.446826 19 H 4.048280 2.693632 2.157963 3.444100 4.624871 6 7 8 9 10 6 C 0.000000 7 H 4.927825 0.000000 8 H 2.174327 5.545436 0.000000 9 H 3.430604 3.686070 2.490066 0.000000 10 C 4.239984 1.085315 4.612785 2.688290 0.000000 11 C 3.723975 2.679032 5.315612 4.619848 2.834827 12 H 2.140609 4.930138 4.304763 4.994003 4.633982 13 H 1.087569 6.008333 2.468639 4.306681 5.325598 14 H 4.069312 3.716493 5.922975 5.555521 3.900752 15 O 4.597934 2.774670 5.823843 4.787000 2.772283 16 S 4.870033 2.542972 5.531805 4.063429 2.203878 17 O 4.847986 3.641165 5.106870 3.815566 2.944825 18 H 4.616347 2.118556 6.007162 4.920233 2.682433 19 H 4.861613 1.792421 4.759753 2.445467 1.084241 11 12 13 14 15 11 C 0.000000 12 H 2.697649 0.000000 13 H 4.620005 2.494257 0.000000 14 H 1.085921 2.490324 4.788811 0.000000 15 O 1.890780 3.948833 5.508851 2.326857 0.000000 16 S 2.991831 4.857898 5.844118 3.697060 1.500937 17 O 4.046826 5.282044 5.719871 4.692443 2.653194 18 H 1.088014 3.710565 5.565495 1.824047 2.138590 19 H 3.918252 5.571321 5.923184 4.980317 3.658376 16 17 18 19 16 S 0.000000 17 O 1.434363 0.000000 18 H 3.076272 4.352864 0.000000 19 H 2.716933 3.114092 3.717328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962460 0.8255873 0.6976399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6231939393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126076934412E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001318930 0.001847538 -0.000637360 2 6 -0.001195921 0.001668800 0.001637067 3 6 0.002626211 0.000381080 -0.004349481 4 6 0.000879817 -0.005400339 -0.002762160 5 6 -0.002684561 0.000265659 0.002294249 6 6 0.000315207 -0.001716628 0.001102362 7 1 0.000656581 -0.000350179 0.000621459 8 1 -0.000063947 -0.000006164 0.000007637 9 1 -0.000032144 0.000088299 0.000018159 10 6 -0.013222400 0.000757644 -0.013414948 11 6 -0.022614421 -0.010202503 -0.013087987 12 1 -0.000166980 -0.000038791 0.000106657 13 1 -0.000049974 0.000121446 0.000039543 14 1 -0.001399290 -0.000873427 -0.001210231 15 8 0.023219886 0.014710718 0.011770270 16 16 0.009179347 -0.003113602 0.017169776 17 8 0.002492961 0.001310407 0.000654612 18 1 0.001069117 0.000535125 0.000705207 19 1 -0.000328417 0.000014918 -0.000664831 ------------------------------------------------------------------- Cartesian Forces: Max 0.023219886 RMS 0.006667345 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 = 0.000001566 at pt 71 Maximum DWI gradient std dev = 0.005943204 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.32832 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.562161 -1.152850 -0.212583 2 6 0 1.463974 -1.384579 0.568578 3 6 0 0.539819 -0.322795 0.878573 4 6 0 0.803271 0.980320 0.358680 5 6 0 1.962748 1.182824 -0.469065 6 6 0 2.820624 0.152366 -0.740899 7 1 0 -1.174439 0.123279 2.141203 8 1 0 3.259007 -1.956093 -0.453399 9 1 0 1.254700 -2.378335 0.961827 10 6 0 -0.706963 -0.609129 1.489969 11 6 0 -0.199874 1.977319 0.474528 12 1 0 2.139318 2.179099 -0.873975 13 1 0 3.701333 0.297383 -1.362318 14 1 0 -0.125415 2.892152 -0.107362 15 8 0 -1.632857 1.188792 -0.382513 16 16 0 -2.002006 -0.272229 -0.232873 17 8 0 -1.765145 -1.363962 -1.135107 18 1 0 -0.803207 2.072677 1.376053 19 1 0 -0.898897 -1.618913 1.836688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367452 0.000000 3 C 2.443252 1.441369 0.000000 4 C 2.823198 2.464414 1.427517 0.000000 5 C 2.424965 2.813724 2.471386 1.438943 0.000000 6 C 1.431611 2.432577 2.837348 2.442191 1.368097 7 H 4.596846 3.421697 2.175292 2.797006 4.216406 8 H 1.090315 2.143178 3.440320 3.913136 3.396077 9 H 2.142547 1.089032 2.177896 3.442113 3.902646 10 C 3.725786 2.482589 1.417835 2.467178 3.765138 11 C 4.230710 3.752279 2.449678 1.419058 2.489683 12 H 3.423174 3.903441 3.448086 2.177505 1.089812 13 H 2.173196 3.400461 3.924460 3.439041 2.145830 14 H 4.857589 4.612319 3.427899 2.175949 2.722693 15 O 4.807321 4.137291 2.931852 2.554906 3.596652 16 S 4.648389 3.727287 2.774661 3.128641 4.229922 17 O 4.429582 3.651052 3.232924 3.784682 4.563652 18 H 4.924783 4.212451 2.790966 2.192957 3.441919 19 H 4.049153 2.691872 2.160511 3.440624 4.621173 6 7 8 9 10 6 C 0.000000 7 H 4.926245 0.000000 8 H 2.172656 5.541769 0.000000 9 H 3.428679 3.680994 2.489659 0.000000 10 C 4.242701 1.085846 4.617349 2.693909 0.000000 11 C 3.732442 2.676760 5.319458 4.617896 2.824530 12 H 2.142320 4.929369 4.304695 4.992286 4.632899 13 H 1.087584 6.006507 2.469805 4.306638 5.328262 14 H 4.072707 3.717950 5.922798 5.552109 3.892125 15 O 4.586515 2.777518 5.815984 4.782221 2.756083 16 S 4.867867 2.545099 5.528317 4.058217 2.181473 17 O 4.846022 3.646235 5.104650 3.813863 2.929258 18 H 4.615326 2.126833 6.006619 4.921186 2.685949 19 H 4.859652 1.789941 4.758819 2.445421 1.084766 11 12 13 14 15 11 C 0.000000 12 H 2.707580 0.000000 13 H 4.627700 2.493838 0.000000 14 H 1.086766 2.495026 4.790798 0.000000 15 O 1.846547 3.930846 5.496200 2.291184 0.000000 16 S 2.967923 4.854955 5.841933 3.681122 1.514347 17 O 4.025563 5.278854 5.717873 4.675413 2.664667 18 H 1.088968 3.705726 5.562484 1.825229 2.135914 19 H 3.908580 5.568064 5.921819 4.972657 3.653322 16 17 18 19 16 S 0.000000 17 O 1.435970 0.000000 18 H 3.086154 4.363685 0.000000 19 H 2.704346 3.105954 3.721449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026061 0.8281056 0.6989695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8790846389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= -0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166562837309E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001782889 0.002344035 -0.000839000 2 6 -0.001495218 0.002068800 0.002146869 3 6 0.003281837 0.000034140 -0.005422896 4 6 0.001126156 -0.006458056 -0.003760964 5 6 -0.003286751 0.000460336 0.003040732 6 6 0.000449401 -0.002275222 0.001430268 7 1 0.000822320 -0.000443590 0.000758532 8 1 -0.000088543 -0.000017730 -0.000001112 9 1 -0.000032694 0.000100441 0.000014081 10 6 -0.016425168 0.000963315 -0.016699135 11 6 -0.028979325 -0.013190516 -0.016756720 12 1 -0.000202009 -0.000047500 0.000127497 13 1 -0.000073724 0.000151297 0.000031080 14 1 -0.001649202 -0.001035292 -0.001414477 15 8 0.029526126 0.019775101 0.014934393 16 16 0.011038173 -0.004643481 0.021614102 17 8 0.003219540 0.001464226 0.000783961 18 1 0.001389704 0.000734142 0.000835133 19 1 -0.000403514 0.000015554 -0.000822343 ------------------------------------------------------------------- Cartesian Forces: Max 0.029526126 RMS 0.008492076 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 = 0.000003302 at pt 27 Maximum DWI gradient std dev = 0.004623320 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.59402 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.563414 -1.151235 -0.213158 2 6 0 1.462957 -1.383184 0.570073 3 6 0 0.542070 -0.322867 0.874840 4 6 0 0.804037 0.975934 0.356014 5 6 0 1.960518 1.183182 -0.466941 6 6 0 2.820945 0.150781 -0.739900 7 1 0 -1.168010 0.119964 2.147540 8 1 0 3.258293 -1.956297 -0.453444 9 1 0 1.254496 -2.377582 0.961918 10 6 0 -0.718140 -0.608518 1.478573 11 6 0 -0.219817 1.968193 0.462870 12 1 0 2.137736 2.178749 -0.872978 13 1 0 3.700682 0.298615 -1.362104 14 1 0 -0.138483 2.883915 -0.118589 15 8 0 -1.617622 1.199212 -0.374819 16 16 0 -1.999217 -0.273489 -0.227302 17 8 0 -1.763465 -1.363233 -1.134708 18 1 0 -0.792537 2.078969 1.383780 19 1 0 -0.902207 -1.618828 1.829997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370495 0.000000 3 C 2.440443 1.437076 0.000000 4 C 2.818547 2.458747 1.422917 0.000000 5 C 2.424333 2.812330 2.465878 1.434453 0.000000 6 C 1.427944 2.431709 2.832843 2.439225 1.371383 7 H 4.594819 3.416115 2.177208 2.798431 4.213505 8 H 1.090284 2.144592 3.436611 3.908525 3.397164 9 H 2.144294 1.088956 2.176461 3.437455 3.901172 10 C 3.731634 2.486497 1.426261 2.467317 3.764363 11 C 4.234881 3.751660 2.449316 1.429781 2.496929 12 H 3.421309 3.901934 3.443705 2.176221 1.089691 13 H 2.171525 3.401348 3.920075 3.435293 2.147544 14 H 4.857121 4.609448 3.425421 2.180364 2.723904 15 O 4.799146 4.129354 2.922781 2.539371 3.579362 16 S 4.646314 3.722080 2.770432 3.124027 4.225969 17 O 4.429004 3.649175 3.230501 3.779685 4.560503 18 H 4.924108 4.211399 2.794462 2.195914 3.436119 19 H 4.050142 2.690156 2.162816 3.437540 4.617616 6 7 8 9 10 6 C 0.000000 7 H 4.924430 0.000000 8 H 2.170969 5.537881 0.000000 9 H 3.426743 3.675863 2.489163 0.000000 10 C 4.245384 1.086547 4.621820 2.699595 0.000000 11 C 3.741106 2.674534 5.323391 4.616103 2.814146 12 H 2.144094 4.928496 4.304679 4.990702 4.631919 13 H 1.087626 6.004471 2.471032 4.306615 5.330884 14 H 4.076060 3.719502 5.922657 5.548985 3.883815 15 O 4.575300 2.780148 5.808439 4.778011 2.740807 16 S 4.865873 2.546681 5.524888 4.053159 2.159493 17 O 4.844061 3.650697 5.102342 3.812195 2.914024 18 H 4.613586 2.135887 6.005663 4.922312 2.690188 19 H 4.857751 1.787423 4.757914 2.445534 1.085406 11 12 13 14 15 11 C 0.000000 12 H 2.717881 0.000000 13 H 4.635551 2.493381 0.000000 14 H 1.087776 2.499507 4.792629 0.000000 15 O 1.801920 3.912846 5.483627 2.256486 0.000000 16 S 2.944102 4.852292 5.839856 3.666517 1.528471 17 O 4.004185 5.275747 5.715798 4.659542 2.676719 18 H 1.090117 3.699920 5.558647 1.825606 2.132465 19 H 3.898899 5.564972 5.920530 4.965376 3.648889 16 17 18 19 16 S 0.000000 17 O 1.437535 0.000000 18 H 3.096081 4.374270 0.000000 19 H 2.691812 3.097834 3.726237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087144 0.8305653 0.7002200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1308500027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.216028312736E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002195478 0.002712132 -0.000951870 2 6 -0.001689223 0.002323299 0.002581240 3 6 0.003544564 -0.000574187 -0.006241328 4 6 0.001072816 -0.007000731 -0.004795518 5 6 -0.003719933 0.000676580 0.003667874 6 6 0.000564780 -0.002679218 0.001739726 7 1 0.000924897 -0.000530510 0.000801482 8 1 -0.000107986 -0.000029414 -0.000008465 9 1 -0.000022566 0.000102371 0.000011940 10 6 -0.018862656 0.001077294 -0.019431629 11 6 -0.034239472 -0.015903858 -0.019915143 12 1 -0.000227806 -0.000050072 0.000143564 13 1 -0.000096701 0.000179106 0.000022482 14 1 -0.001817566 -0.001149965 -0.001548620 15 8 0.034833904 0.024267038 0.017555743 16 16 0.012581345 -0.006018063 0.025567990 17 8 0.003906162 0.001696336 0.000941983 18 1 0.001654071 0.000894920 0.000844622 19 1 -0.000494109 0.000006941 -0.000986073 ------------------------------------------------------------------- Cartesian Forces: Max 0.034833904 RMS 0.010034911 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 = 0.000005442 at pt 28 Maximum DWI gradient std dev = 0.003863116 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.85974 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564717 -1.149662 -0.213695 2 6 0 1.461991 -1.381868 0.571593 3 6 0 0.544060 -0.323327 0.871200 4 6 0 0.804585 0.971943 0.353113 5 6 0 1.958377 1.183615 -0.464780 6 6 0 2.821282 0.149227 -0.738862 7 1 0 -1.161935 0.116496 2.153002 8 1 0 3.257564 -1.956539 -0.453519 9 1 0 1.254419 -2.376946 0.961999 10 6 0 -0.729024 -0.607949 1.467271 11 6 0 -0.239765 1.958833 0.451124 12 1 0 2.136214 2.178449 -0.872011 13 1 0 3.699978 0.299867 -1.361968 14 1 0 -0.150735 2.876101 -0.129044 15 8 0 -1.602374 1.209993 -0.367153 16 16 0 -1.996487 -0.274844 -0.221671 17 8 0 -1.761723 -1.362472 -1.134284 18 1 0 -0.781636 2.085359 1.390114 19 1 0 -0.905754 -1.618850 1.823048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373535 0.000000 3 C 2.437802 1.432785 0.000000 4 C 2.814345 2.453639 1.419160 0.000000 5 C 2.423814 2.811081 2.460897 1.430031 0.000000 6 C 1.424338 2.430888 2.828665 2.436460 1.374658 7 H 4.592639 3.410416 2.178733 2.799748 4.210448 8 H 1.090231 2.145969 3.432982 3.904327 3.398321 9 H 2.146010 1.088890 2.174903 3.433388 3.899852 10 C 3.737355 2.490329 1.434243 2.467664 3.763595 11 C 4.239085 3.751103 2.449306 1.440217 2.504331 12 H 3.419549 3.900568 3.439858 2.174815 1.089567 13 H 2.169904 3.402275 3.916022 3.431689 2.149216 14 H 4.856707 4.606743 3.423386 2.184245 2.724991 15 O 4.791259 4.121811 2.914064 2.523669 3.562187 16 S 4.644346 3.716967 2.766062 3.119433 4.222222 17 O 4.428414 3.647290 3.227759 3.774624 4.557405 18 H 4.922971 4.210167 2.797948 2.197991 3.429497 19 H 4.051249 2.688590 2.164798 3.434847 4.614240 6 7 8 9 10 6 C 0.000000 7 H 4.922394 0.000000 8 H 2.169335 5.533841 0.000000 9 H 3.424840 3.670764 2.488578 0.000000 10 C 4.247942 1.087409 4.626123 2.705309 0.000000 11 C 3.749767 2.672263 5.327272 4.614386 2.803622 12 H 2.145877 4.927488 4.304729 4.989266 4.630965 13 H 1.087686 6.002236 2.472323 4.306612 5.333365 14 H 4.079289 3.720978 5.922516 5.546110 3.875725 15 O 4.564222 2.782248 5.801154 4.774311 2.726310 16 S 4.863972 2.547292 5.521495 4.048246 2.137744 17 O 4.842058 3.654223 5.099961 3.810600 2.898942 18 H 4.611092 2.145471 6.004254 4.923512 2.694927 19 H 4.855952 1.784916 4.757100 2.445907 1.086154 11 12 13 14 15 11 C 0.000000 12 H 2.728405 0.000000 13 H 4.643388 2.492887 0.000000 14 H 1.088992 2.503767 4.794275 0.000000 15 O 1.756998 3.894847 5.471099 2.222582 0.000000 16 S 2.920281 4.849826 5.837833 3.652922 1.543124 17 O 3.982579 5.272648 5.713615 4.644490 2.689137 18 H 1.091483 3.693200 5.553990 1.825144 2.127878 19 H 3.889155 5.562049 5.919338 4.958356 3.644806 16 17 18 19 16 S 0.000000 17 O 1.439066 0.000000 18 H 3.105523 4.384141 0.000000 19 H 2.678979 3.089373 3.731488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146852 0.8330028 0.7014169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3844150371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= -0.000019 -0.000040 -0.000042 Rot= 1.000000 0.000007 -0.000021 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272431609010E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002503900 0.002905168 -0.000940062 2 6 -0.001739001 0.002394346 0.002888120 3 6 0.003334871 -0.001341072 -0.006765174 4 6 0.000644375 -0.007020501 -0.005768920 5 6 -0.003941449 0.000879058 0.004100303 6 6 0.000643380 -0.002849920 0.002011206 7 1 0.000948070 -0.000601711 0.000743957 8 1 -0.000118484 -0.000038678 -0.000011811 9 1 -0.000001235 0.000094394 0.000014600 10 6 -0.020341299 0.001073649 -0.021455761 11 6 -0.037739432 -0.018049465 -0.022229960 12 1 -0.000242226 -0.000045460 0.000156400 13 1 -0.000115506 0.000203708 0.000017850 14 1 -0.001889202 -0.001209837 -0.001609638 15 8 0.038535961 0.027606679 0.019322576 16 16 0.013779521 -0.007028026 0.028807820 17 8 0.004513860 0.002049249 0.001135866 18 1 0.001821653 0.000990150 0.000731414 19 1 -0.000597756 -0.000011732 -0.001148785 ------------------------------------------------------------------- Cartesian Forces: Max 0.038535961 RMS 0.011138051 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 = 0.000006599 at pt 28 Maximum DWI gradient std dev = 0.003244500 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.12545 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.566055 -1.148147 -0.214154 2 6 0 1.461104 -1.380655 0.573126 3 6 0 0.545682 -0.324173 0.867622 4 6 0 0.804784 0.968348 0.349945 5 6 0 1.956326 1.184113 -0.462606 6 6 0 2.821624 0.147758 -0.737770 7 1 0 -1.156372 0.112873 2.157431 8 1 0 3.256851 -1.956804 -0.453593 9 1 0 1.254507 -2.376429 0.962111 10 6 0 -0.739647 -0.607450 1.455920 11 6 0 -0.259585 1.949223 0.439281 12 1 0 2.134744 2.178217 -0.871036 13 1 0 3.699235 0.301170 -1.361853 14 1 0 -0.162250 2.868629 -0.138900 15 8 0 -1.587141 1.221024 -0.359541 16 16 0 -1.993754 -0.276257 -0.215891 17 8 0 -1.759889 -1.361602 -1.133809 18 1 0 -0.770738 2.091666 1.394916 19 1 0 -0.909707 -1.619017 1.815616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376512 0.000000 3 C 2.435381 1.428594 0.000000 4 C 2.810664 2.449159 1.416238 0.000000 5 C 2.423415 2.809986 2.456491 1.425778 0.000000 6 C 1.420866 2.430125 2.824874 2.433954 1.377856 7 H 4.590321 3.404677 2.179817 2.800888 4.207260 8 H 1.090163 2.147279 3.429509 3.900617 3.399531 9 H 2.147658 1.088833 2.173273 3.429946 3.898696 10 C 3.742882 2.494088 1.441670 2.468114 3.762807 11 C 4.243220 3.750569 2.449542 1.450165 2.511782 12 H 3.417927 3.899355 3.436569 2.173332 1.089445 13 H 2.168370 3.403220 3.912353 3.428298 2.150806 14 H 4.856316 4.604201 3.421730 2.187509 2.725938 15 O 4.783633 4.114657 2.905598 2.507693 3.545157 16 S 4.642419 3.711911 2.761346 3.114647 4.218611 17 O 4.427767 3.645378 3.224538 3.769315 4.554276 18 H 4.921349 4.208737 2.801299 2.199108 3.422121 19 H 4.052481 2.687256 2.166442 3.432510 4.611071 6 7 8 9 10 6 C 0.000000 7 H 4.920147 0.000000 8 H 2.167801 5.529696 0.000000 9 H 3.423006 3.665753 2.487908 0.000000 10 C 4.250325 1.088413 4.630226 2.711048 0.000000 11 C 3.758267 2.669915 5.331003 4.612709 2.792954 12 H 2.147633 4.926327 4.304856 4.987990 4.629988 13 H 1.087757 5.999811 2.473678 4.306628 5.335645 14 H 4.082314 3.722311 5.922338 5.543470 3.867812 15 O 4.553258 2.783650 5.794109 4.771100 2.712465 16 S 4.862099 2.546622 5.518115 4.043465 2.115993 17 O 4.839966 3.656578 5.097513 3.809111 2.883805 18 H 4.607840 2.155403 6.002380 4.924714 2.699984 19 H 4.854287 1.782448 4.756429 2.446623 1.086999 11 12 13 14 15 11 C 0.000000 12 H 2.739010 0.000000 13 H 4.651066 2.492356 0.000000 14 H 1.090447 2.507762 4.795678 0.000000 15 O 1.711956 3.876889 5.458619 2.189429 0.000000 16 S 2.896438 4.847489 5.835818 3.640143 1.558146 17 O 3.960692 5.269491 5.711291 4.630027 2.701720 18 H 1.093072 3.685628 5.548541 1.823875 2.121945 19 H 3.879342 5.559295 5.918257 4.951544 3.640887 16 17 18 19 16 S 0.000000 17 O 1.440570 0.000000 18 H 3.114085 4.392941 0.000000 19 H 2.665555 3.080289 3.737039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206223 0.8354489 0.7025797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6444496409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333103950439E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-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 0.002687378 0.002923763 -0.000799064 2 6 -0.001646283 0.002285067 0.003050483 3 6 0.002707428 -0.002131935 -0.007039861 4 6 -0.000111342 -0.006653407 -0.006607248 5 6 -0.003961287 0.001042308 0.004314048 6 6 0.000679822 -0.002773731 0.002237696 7 1 0.000895560 -0.000652996 0.000605035 8 1 -0.000117983 -0.000043389 -0.000009505 9 1 0.000029597 0.000078746 0.000023790 10 6 -0.020880889 0.000942511 -0.022736608 11 6 -0.039124808 -0.019358976 -0.023488196 12 1 -0.000245039 -0.000034283 0.000168197 13 1 -0.000127810 0.000224286 0.000020158 14 1 -0.001857568 -0.001210713 -0.001602565 15 8 0.040251197 0.029453394 0.020030553 16 16 0.014623954 -0.007595198 0.031243256 17 8 0.005026480 0.002532255 0.001363327 18 1 0.001877059 0.001012057 0.000525757 19 1 -0.000705466 -0.000039758 -0.001299253 ------------------------------------------------------------------- Cartesian Forces: Max 0.040251197 RMS 0.011719692 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 = 0.000007097 at pt 19 Maximum DWI gradient std dev = 0.002858960 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.39117 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567426 -1.146696 -0.214502 2 6 0 1.460314 -1.379562 0.574671 3 6 0 0.546865 -0.325389 0.864036 4 6 0 0.804536 0.965090 0.346468 5 6 0 1.954355 1.184669 -0.460427 6 6 0 2.821966 0.146418 -0.736599 7 1 0 -1.151424 0.109062 2.160736 8 1 0 3.256190 -1.957069 -0.453630 9 1 0 1.254796 -2.376032 0.962299 10 6 0 -0.750095 -0.607057 1.444352 11 6 0 -0.279120 1.939408 0.427351 12 1 0 2.133317 2.178072 -0.870008 13 1 0 3.698461 0.302555 -1.361705 14 1 0 -0.173022 2.861472 -0.148297 15 8 0 -1.571990 1.232211 -0.352042 16 16 0 -1.990954 -0.277704 -0.209853 17 8 0 -1.757919 -1.360547 -1.133252 18 1 0 -0.760004 2.097766 1.398137 19 1 0 -0.914205 -1.619374 1.807503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379390 0.000000 3 C 2.433199 1.424571 0.000000 4 C 2.807509 2.445305 1.414075 0.000000 5 C 2.423138 2.809054 2.452653 1.421751 0.000000 6 C 1.417576 2.429432 2.821475 2.431724 1.380936 7 H 4.587867 3.398938 2.180450 2.801809 4.203960 8 H 1.090084 2.148508 3.426232 3.897407 3.400785 9 H 2.149215 1.088782 2.171626 3.427110 3.897708 10 C 3.748193 2.497802 1.448519 2.468577 3.761982 11 C 4.247215 3.750053 2.449949 1.459502 2.519164 12 H 3.416463 3.898306 3.433811 2.171819 1.089327 13 H 2.166944 3.404170 3.909067 3.425144 2.152286 14 H 4.855909 4.601830 3.420401 2.190132 2.726688 15 O 4.776283 4.107922 2.897328 2.491414 3.528331 16 S 4.640473 3.706861 2.756091 3.109468 4.215066 17 O 4.427012 3.643403 3.220674 3.763552 4.551020 18 H 4.919240 4.207103 2.804434 2.199260 3.414051 19 H 4.053848 2.686210 2.167776 3.430474 4.608123 6 7 8 9 10 6 C 0.000000 7 H 4.917700 0.000000 8 H 2.166398 5.525475 0.000000 9 H 3.421262 3.660852 2.487160 0.000000 10 C 4.252516 1.089540 4.634133 2.716843 0.000000 11 C 3.766474 2.667528 5.334518 4.611084 2.782193 12 H 2.149337 4.925011 4.305067 4.986884 4.628960 13 H 1.087833 5.997201 2.475097 4.306661 5.337697 14 H 4.085043 3.723528 5.922083 5.541078 3.860083 15 O 4.542431 2.784311 5.787327 4.768399 2.699157 16 S 4.860200 2.544423 5.514727 4.038788 2.093943 17 O 4.837729 3.657587 5.094999 3.807754 2.868361 18 H 4.603842 2.165574 6.000045 4.925875 2.705236 19 H 4.852778 1.780039 4.755939 2.447747 1.087932 11 12 13 14 15 11 C 0.000000 12 H 2.749537 0.000000 13 H 4.658450 2.491787 0.000000 14 H 1.092167 2.511395 4.796749 0.000000 15 O 1.667062 3.859047 5.446223 2.157109 0.000000 16 S 2.872628 4.845230 5.833773 3.628098 1.573401 17 O 3.938531 5.266197 5.708781 4.616002 2.714268 18 H 1.094875 3.677259 5.542330 1.821881 2.114623 19 H 3.869507 5.556712 5.917295 4.944946 3.637011 16 17 18 19 16 S 0.000000 17 O 1.442053 0.000000 18 H 3.121495 4.400419 0.000000 19 H 2.651263 3.070324 3.742792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266229 0.8379318 0.7037228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9145907575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= -0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 -0.000013 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395098413013E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002747945 0.002796662 -0.000543256 2 6 -0.001437806 0.002023348 0.003073610 3 6 0.001780956 -0.002835329 -0.007143956 4 6 -0.001070660 -0.006078529 -0.007264020 5 6 -0.003815504 0.001150136 0.004317902 6 6 0.000676921 -0.002479604 0.002420297 7 1 0.000782708 -0.000684737 0.000414207 8 1 -0.000105715 -0.000041955 -0.000000547 9 1 0.000066991 0.000058256 0.000040372 10 6 -0.020603677 0.000685148 -0.023298006 11 6 -0.038243323 -0.019594903 -0.023558968 12 1 -0.000237088 -0.000017987 0.000181030 13 1 -0.000132055 0.000240314 0.000031192 14 1 -0.001722797 -0.001150491 -0.001535580 15 8 0.039757397 0.029646301 0.019549120 16 16 0.015091103 -0.007737885 0.032855059 17 8 0.005444562 0.003129950 0.001614129 18 1 0.001825425 0.000967650 0.000273029 19 1 -0.000805382 -0.000076348 -0.001425615 ------------------------------------------------------------------- Cartesian Forces: Max 0.039757397 RMS 0.011747823 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= -0.0023931293 Current lowest Hessian eigenvalue = 0.0002636547 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007311 at pt 19 Maximum DWI gradient std dev = 0.002620499 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.65688 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.568836 -1.145302 -0.214701 2 6 0 1.459634 -1.378606 0.576237 3 6 0 0.547544 -0.326974 0.860331 4 6 0 0.803757 0.962072 0.342606 5 6 0 1.952441 1.185278 -0.458236 6 6 0 2.822307 0.145241 -0.735312 7 1 0 -1.147163 0.104989 2.162857 8 1 0 3.255621 -1.957308 -0.453590 9 1 0 1.255333 -2.375758 0.962618 10 6 0 -0.760505 -0.606815 1.432348 11 6 0 -0.298163 1.929503 0.415370 12 1 0 2.131928 2.178032 -0.868862 13 1 0 3.697671 0.304063 -1.361458 14 1 0 -0.182966 2.854653 -0.157363 15 8 0 -1.557047 1.243460 -0.344757 16 16 0 -1.988025 -0.279184 -0.203414 17 8 0 -1.755748 -1.359212 -1.132581 18 1 0 -0.749522 2.103597 1.399792 19 1 0 -0.919390 -1.619989 1.798481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382152 0.000000 3 C 2.431250 1.420756 0.000000 4 C 2.804839 2.442034 1.412559 0.000000 5 C 2.422985 2.808290 2.449339 1.417972 0.000000 6 C 1.414491 2.428817 2.818441 2.429745 1.383876 7 H 4.585265 3.393199 2.180642 2.802499 4.200560 8 H 1.089998 2.149654 3.423165 3.894656 3.402080 9 H 2.150673 1.088734 2.170010 3.424828 3.896891 10 C 3.753299 2.501520 1.454822 2.468980 3.761115 11 C 4.251012 3.749575 2.450489 1.468144 2.526318 12 H 3.415166 3.897430 3.431535 2.170310 1.089215 13 H 2.165636 3.405121 3.906130 3.422214 2.153643 14 H 4.855444 4.599650 3.419370 2.192134 2.727142 15 O 4.769277 4.101685 2.889255 2.474882 3.511804 16 S 4.638456 3.701748 2.750081 3.103692 4.211515 17 O 4.426092 3.641307 3.215955 3.757074 4.547509 18 H 4.916648 4.205276 2.807325 2.198499 3.405317 19 H 4.055360 2.685498 2.168849 3.428680 4.605400 6 7 8 9 10 6 C 0.000000 7 H 4.915048 0.000000 8 H 2.165143 5.521175 0.000000 9 H 3.419622 3.656044 2.486342 0.000000 10 C 4.254513 1.090785 4.637872 2.722757 0.000000 11 C 3.774254 2.665214 5.337769 4.609566 2.771446 12 H 2.150975 4.923542 4.305366 4.985954 4.627862 13 H 1.087909 5.994401 2.476577 4.306714 5.339512 14 H 4.087371 3.724748 5.921706 5.538976 3.852595 15 O 4.531816 2.784286 5.780876 4.766282 2.686279 16 S 4.858225 2.540448 5.511308 4.034182 2.071198 17 O 4.835266 3.657071 5.092403 3.806551 2.852274 18 H 4.599107 2.175965 5.997261 4.926985 2.710630 19 H 4.851437 1.777694 4.755662 2.449341 1.088953 11 12 13 14 15 11 C 0.000000 12 H 2.759776 0.000000 13 H 4.665390 2.491177 0.000000 14 H 1.094164 2.514514 4.797364 0.000000 15 O 1.622725 3.841437 5.433986 2.125830 0.000000 16 S 2.849004 4.843009 5.831671 3.616806 1.588762 17 O 3.916166 5.262667 5.706019 4.602320 2.726545 18 H 1.096868 3.668117 5.535373 1.819285 2.106034 19 H 3.859768 5.554297 5.916455 4.938629 3.633100 16 17 18 19 16 S 0.000000 17 O 1.443525 0.000000 18 H 3.127587 4.406410 0.000000 19 H 2.635777 3.059187 3.748720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327883 0.8404807 0.7048559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1977659193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= -0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455389669820E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002698372 0.002561626 -0.000193408 2 6 -0.001149477 0.001645272 0.002970681 3 6 0.000681571 -0.003383202 -0.007151633 4 6 -0.002082147 -0.005449970 -0.007709763 5 6 -0.003541778 0.001191692 0.004131716 6 6 0.000642585 -0.002014639 0.002562236 7 1 0.000628834 -0.000700142 0.000201447 8 1 -0.000081481 -0.000033163 0.000016024 9 1 0.000107643 0.000035778 0.000064545 10 6 -0.019641453 0.000308055 -0.023168160 11 6 -0.035054830 -0.018560225 -0.022361232 12 1 -0.000219394 0.000001857 0.000196502 13 1 -0.000127042 0.000251285 0.000052021 14 1 -0.001490159 -0.001029088 -0.001417184 15 8 0.036929297 0.028133237 0.017795089 16 16 0.015123058 -0.007522177 0.033636362 17 8 0.005777486 0.003812441 0.001871373 18 1 0.001683858 0.000872075 0.000020390 19 1 -0.000884943 -0.000120710 -0.001517005 ------------------------------------------------------------------- Cartesian Forces: Max 0.036929297 RMS 0.011219082 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 = 0.000007436 at pt 29 Maximum DWI gradient std dev = 0.002560120 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.92258 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570308 -1.143946 -0.214699 2 6 0 1.459073 -1.377806 0.577843 3 6 0 0.547634 -0.328953 0.856329 4 6 0 0.802362 0.959156 0.338236 5 6 0 1.950555 1.185939 -0.456018 6 6 0 2.822651 0.144265 -0.733849 7 1 0 -1.143650 0.100506 2.163729 8 1 0 3.255205 -1.957480 -0.453405 9 1 0 1.256186 -2.375608 0.963151 10 6 0 -0.771076 -0.606794 1.419603 11 6 0 -0.316395 1.919722 0.403415 12 1 0 2.130568 2.178127 -0.867504 13 1 0 3.696886 0.305752 -1.361017 14 1 0 -0.191896 2.848245 -0.166228 15 8 0 -1.542526 1.254667 -0.337865 16 16 0 -1.984898 -0.280710 -0.196360 17 8 0 -1.753272 -1.357467 -1.131748 18 1 0 -0.739301 2.109158 1.399941 19 1 0 -0.925437 -1.620969 1.788232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384795 0.000000 3 C 2.429511 1.417169 0.000000 4 C 2.802572 2.439277 1.411570 0.000000 5 C 2.422952 2.807706 2.446495 1.414432 0.000000 6 C 1.411623 2.428287 2.815724 2.427958 1.386660 7 H 4.582473 3.387419 2.180406 2.802975 4.197064 8 H 1.089909 2.150717 3.420299 3.892287 3.403410 9 H 2.152032 1.088685 2.168469 3.423030 3.896256 10 C 3.758234 2.505312 1.460640 2.469263 3.760202 11 C 4.254549 3.749187 2.451166 1.475992 2.533007 12 H 3.414044 3.896741 3.429683 2.168832 1.089111 13 H 2.164451 3.406076 3.903493 3.419455 2.154861 14 H 4.854865 4.597701 3.418642 2.193557 2.727148 15 O 4.762764 4.096099 2.881444 2.458239 3.495754 16 S 4.636315 3.696478 2.743028 3.097076 4.207882 17 O 4.424920 3.638994 3.210056 3.749515 4.543551 18 H 4.913579 4.203286 2.810000 2.196917 3.395916 19 H 4.057033 2.685155 2.169721 3.427072 4.602903 6 7 8 9 10 6 C 0.000000 7 H 4.912170 0.000000 8 H 2.164043 5.516758 0.000000 9 H 3.418096 3.651265 2.485466 0.000000 10 C 4.256327 1.092157 4.641492 2.728891 0.000000 11 C 3.781432 2.663195 5.340708 4.608273 2.760915 12 H 2.152542 4.921929 4.305755 4.985213 4.626681 13 H 1.087982 5.991390 2.478116 4.306793 5.341093 14 H 4.089156 3.726206 5.921146 5.537246 3.845465 15 O 4.521567 2.783732 5.774899 4.764906 2.673735 16 S 4.856133 2.534372 5.507841 4.029602 2.047200 17 O 4.832452 3.654791 5.089696 3.805529 2.835068 18 H 4.593623 2.186677 5.994040 4.928071 2.716209 19 H 4.850268 1.775413 4.755622 2.451472 1.090077 11 12 13 14 15 11 C 0.000000 12 H 2.769411 0.000000 13 H 4.671675 2.490521 0.000000 14 H 1.096425 2.516880 4.797335 0.000000 15 O 1.579618 3.824254 5.422059 2.095985 0.000000 16 S 2.825869 4.840803 5.829497 3.606400 1.604088 17 O 3.893753 5.258751 5.702902 4.588915 2.738231 18 H 1.099000 3.658171 5.527651 1.816257 2.096496 19 H 3.850344 5.552047 5.915732 4.932735 3.629100 16 17 18 19 16 S 0.000000 17 O 1.444994 0.000000 18 H 3.132277 4.410791 0.000000 19 H 2.618656 3.046478 3.754899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392356 0.8431303 0.7059839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4963151857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= -0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511011564733E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002554446 0.002255059 0.000230306 2 6 -0.000817824 0.001185486 0.002752457 3 6 -0.000480061 -0.003746415 -0.007116287 4 6 -0.002992920 -0.004869589 -0.007917446 5 6 -0.003165164 0.001157437 0.003772034 6 6 0.000588738 -0.001430871 0.002664229 7 1 0.000453762 -0.000703845 -0.000006175 8 1 -0.000045007 -0.000016043 0.000041731 9 1 0.000148170 0.000013810 0.000095979 10 6 -0.018084247 -0.000181384 -0.022339901 11 6 -0.029625589 -0.016130794 -0.019871778 12 1 -0.000192566 0.000023751 0.000215551 13 1 -0.000111249 0.000256360 0.000083416 14 1 -0.001170462 -0.000849858 -0.001254888 15 8 0.031744163 0.024949950 0.014746433 16 16 0.014615323 -0.007024506 0.033547439 17 8 0.006037019 0.004540080 0.002110591 18 1 0.001474425 0.000743875 -0.000190983 19 1 -0.000930956 -0.000172503 -0.001562709 ------------------------------------------------------------------- Cartesian Forces: Max 0.033547439 RMS 0.010159936 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002787455 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 3.18823 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.571885 -1.142598 -0.214402 2 6 0 1.458647 -1.377200 0.579514 3 6 0 0.546989 -0.331412 0.851749 4 6 0 0.800231 0.956153 0.333155 5 6 0 1.948659 1.186650 -0.453751 6 6 0 2.823010 0.143541 -0.732111 7 1 0 -1.140964 0.095341 2.163241 8 1 0 3.255056 -1.957509 -0.452948 9 1 0 1.257467 -2.375597 0.964033 10 6 0 -0.782069 -0.607119 1.405689 11 6 0 -0.333255 1.910457 0.391636 12 1 0 2.129242 2.178407 -0.865778 13 1 0 3.696155 0.307710 -1.360224 14 1 0 -0.199456 2.842414 -0.175029 15 8 0 -1.528835 1.265670 -0.331688 16 16 0 -1.981498 -0.282319 -0.188366 17 8 0 -1.750308 -1.355104 -1.130684 18 1 0 -0.729279 2.114514 1.398668 19 1 0 -0.932581 -1.622516 1.776275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387314 0.000000 3 C 2.427943 1.413827 0.000000 4 C 2.800595 2.436953 1.410990 0.000000 5 C 2.423034 2.807326 2.444079 1.411112 0.000000 6 C 1.408985 2.427860 2.813266 2.426265 1.389263 7 H 4.579402 3.381500 2.179750 2.803292 4.193491 8 H 1.089819 2.151702 3.417609 3.890186 3.404763 9 H 2.153298 1.088634 2.167044 3.421641 3.895826 10 C 3.763036 2.509263 1.466035 2.469377 3.759255 11 C 4.257730 3.748987 2.452042 1.482872 2.538840 12 H 3.413106 3.896268 3.428208 2.167398 1.089016 13 H 2.163396 3.407044 3.901096 3.416780 2.155916 14 H 4.854091 4.596063 3.418278 2.194450 2.726470 15 O 4.757038 4.091467 2.874063 2.441795 3.480532 16 S 4.634011 3.690936 2.734502 3.089307 4.204097 17 O 4.423356 3.636297 3.202430 3.740318 4.538844 18 H 4.910036 4.201203 2.812567 2.194657 3.385814 19 H 4.058867 2.685216 2.170443 3.425604 4.600649 6 7 8 9 10 6 C 0.000000 7 H 4.909019 0.000000 8 H 2.163101 5.512134 0.000000 9 H 3.416707 3.646382 2.484551 0.000000 10 C 4.257966 1.093682 4.645047 2.735376 0.000000 11 C 3.787719 2.661883 5.343263 4.607417 2.750987 12 H 2.154033 4.920199 4.306237 4.984691 4.625413 13 H 1.088053 5.988124 2.479704 4.306914 5.342441 14 H 4.090178 3.728318 5.920317 5.536039 3.838931 15 O 4.511991 2.782944 5.769679 4.764577 2.661480 16 S 4.853897 2.525704 5.504340 4.025013 2.021173 17 O 4.829082 3.650346 5.086834 3.804728 2.816053 18 H 4.587343 2.197980 5.990390 4.929215 2.722154 19 H 4.849270 1.773188 4.755834 2.454216 1.091338 11 12 13 14 15 11 C 0.000000 12 H 2.777909 0.000000 13 H 4.676961 2.489820 0.000000 14 H 1.098889 2.518109 4.796374 0.000000 15 O 1.538948 3.807869 5.410739 2.068312 0.000000 16 S 2.803815 4.838620 5.827275 3.597195 1.619171 17 O 3.871613 5.254215 5.699263 4.575760 2.748800 18 H 1.101175 3.647319 5.519103 1.813029 2.086613 19 H 3.841655 5.549974 5.915116 4.927541 3.625002 16 17 18 19 16 S 0.000000 17 O 1.446471 0.000000 18 H 3.135529 4.413430 0.000000 19 H 2.599264 3.031600 3.761557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461090 0.8459215 0.7071036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8113889449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= -0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.559290576266E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002333413 0.001909102 0.000708796 2 6 -0.000479794 0.000675100 0.002421595 3 6 -0.001602377 -0.003920335 -0.007065318 4 6 -0.003656687 -0.004381603 -0.007848794 5 6 -0.002694111 0.001037632 0.003246710 6 6 0.000534272 -0.000785380 0.002720605 7 1 0.000278277 -0.000700691 -0.000182091 8 1 0.000004434 0.000010127 0.000079246 9 1 0.000184839 -0.000005547 0.000133376 10 6 -0.015958490 -0.000777513 -0.020737405 11 6 -0.022259496 -0.012349512 -0.016204344 12 1 -0.000156442 0.000046081 0.000237849 13 1 -0.000082185 0.000253857 0.000126021 14 1 -0.000784763 -0.000623448 -0.001056242 15 8 0.024411852 0.020285823 0.010530793 16 16 0.013403645 -0.006304510 0.032474401 17 8 0.006231479 0.005259882 0.002294866 18 1 0.001219889 0.000602909 -0.000330477 19 1 -0.000927754 -0.000231974 -0.001549588 ------------------------------------------------------------------- Cartesian Forces: Max 0.032474401 RMS 0.008658814 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 = 0.000007037 at pt 29 Maximum DWI gradient std dev = 0.003420184 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 3.45375 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.573636 -1.141213 -0.213637 2 6 0 1.458382 -1.376870 0.581267 3 6 0 0.545344 -0.334521 0.846136 4 6 0 0.797203 0.952805 0.327056 5 6 0 1.946734 1.187395 -0.451437 6 6 0 2.823422 0.143165 -0.729940 7 1 0 -1.139213 0.089011 2.161251 8 1 0 3.255409 -1.957249 -0.451950 9 1 0 1.259362 -2.375749 0.965495 10 6 0 -0.793733 -0.608040 1.390115 11 6 0 -0.347709 1.902439 0.380349 12 1 0 2.127993 2.178956 -0.863425 13 1 0 3.695610 0.310061 -1.358783 14 1 0 -0.204974 2.837486 -0.183880 15 8 0 -1.516772 1.276154 -0.326817 16 16 0 -1.977790 -0.284063 -0.178973 17 8 0 -1.746542 -1.351771 -1.129289 18 1 0 -0.719380 2.119807 1.396058 19 1 0 -0.941067 -1.625007 1.761949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389676 0.000000 3 C 2.426487 1.410775 0.000000 4 C 2.798745 2.434988 1.410704 0.000000 5 C 2.423215 2.807210 2.442094 1.408015 0.000000 6 C 1.406623 2.427572 2.811021 2.424524 1.391604 7 H 4.575893 3.375301 2.178678 2.803591 4.189948 8 H 1.089735 2.152600 3.415074 3.888192 3.406085 9 H 2.154472 1.088576 2.165797 3.420595 3.895662 10 C 3.767687 2.513435 1.471004 2.469293 3.758333 11 C 4.260386 3.749160 2.453262 1.488445 2.543153 12 H 3.412381 3.896077 3.427090 2.166031 1.088935 13 H 2.162494 3.408038 3.898889 3.414079 2.156747 14 H 4.853000 4.594889 3.418412 2.194866 2.724745 15 O 4.752674 4.088361 2.867476 2.426229 3.466884 16 S 4.631564 3.685033 2.723894 3.080016 4.200157 17 O 4.421164 3.632929 3.192154 3.728626 4.532895 18 H 4.906050 4.199200 2.815256 2.191959 3.375025 19 H 4.060805 2.685691 2.171056 3.424269 4.598704 6 7 8 9 10 6 C 0.000000 7 H 4.905547 0.000000 8 H 2.162320 5.507150 0.000000 9 H 3.415511 3.641158 2.483647 0.000000 10 C 4.259431 1.095394 4.648561 2.742316 0.000000 11 C 3.792605 2.662069 5.345313 4.607382 2.742457 12 H 2.155432 4.918452 4.306805 4.984457 4.624097 13 H 1.088122 5.984565 2.481293 4.307104 5.343552 14 H 4.090077 3.731830 5.919088 5.535627 3.833503 15 O 4.503715 2.782507 5.765784 4.765856 2.649684 16 S 4.851569 2.513771 5.500949 4.020461 1.992232 17 O 4.824819 3.643124 5.083789 3.804223 2.794347 18 H 4.580221 2.210410 5.986357 4.930601 2.728866 19 H 4.848434 1.771033 4.756274 2.457608 1.092790 11 12 13 14 15 11 C 0.000000 12 H 2.784337 0.000000 13 H 4.680671 2.489091 0.000000 14 H 1.101381 2.517574 4.794042 0.000000 15 O 1.503005 3.793061 5.400668 2.044261 0.000000 16 S 2.784025 4.836568 5.825153 3.589842 1.633607 17 O 3.850405 5.248689 5.694855 4.562905 2.757307 18 H 1.103201 3.635422 5.509670 1.809939 2.077470 19 H 3.834549 5.548139 5.914577 4.923609 3.620927 16 17 18 19 16 S 0.000000 17 O 1.447956 0.000000 18 H 3.137341 4.414101 0.000000 19 H 2.576840 3.013753 3.769171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535552 0.8488838 0.7081891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1398342584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= -0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598377829290E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002061241 0.001554567 0.001215462 2 6 -0.000179274 0.000148533 0.001972231 3 6 -0.002559673 -0.003909358 -0.006991489 4 6 -0.003940001 -0.003968591 -0.007450897 5 6 -0.002128868 0.000825975 0.002563345 6 6 0.000512254 -0.000155082 0.002716175 7 1 0.000129169 -0.000695090 -0.000294787 8 1 0.000067596 0.000044949 0.000132552 9 1 0.000212506 -0.000020514 0.000172522 10 6 -0.013237080 -0.001470955 -0.018197036 11 6 -0.013853516 -0.007655169 -0.011812251 12 1 -0.000110570 0.000066012 0.000260237 13 1 -0.000036174 0.000240732 0.000179664 14 1 -0.000377673 -0.000377226 -0.000834553 15 8 0.015730515 0.014689814 0.005649463 16 16 0.011263877 -0.005380707 0.030198619 17 8 0.006357343 0.005891299 0.002364163 18 1 0.000943210 0.000470045 -0.000384227 19 1 -0.000854883 -0.000299236 -0.001459191 ------------------------------------------------------------------- Cartesian Forces: Max 0.030198619 RMS 0.006929863 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 = 0.000005855 at pt 33 Maximum DWI gradient std dev = 0.004435620 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26516 NET REACTION COORDINATE UP TO THIS POINT = 3.71891 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.575652 -1.139754 -0.212106 2 6 0 1.458307 -1.376979 0.583034 3 6 0 0.542337 -0.338509 0.838870 4 6 0 0.793154 0.948839 0.319641 5 6 0 1.944843 1.188109 -0.449183 6 6 0 2.823983 0.143272 -0.727130 7 1 0 -1.138408 0.080778 2.157864 8 1 0 3.256745 -1.956431 -0.449846 9 1 0 1.262104 -2.376110 0.967866 10 6 0 -0.805928 -0.610017 1.372838 11 6 0 -0.358125 1.896844 0.370097 12 1 0 2.126980 2.179886 -0.860097 13 1 0 3.695595 0.312904 -1.356157 14 1 0 -0.207417 2.833996 -0.192779 15 8 0 -1.507723 1.285521 -0.324173 16 16 0 -1.973968 -0.285948 -0.167778 17 8 0 -1.741519 -1.346963 -1.127476 18 1 0 -0.709711 2.125230 1.392212 19 1 0 -0.950761 -1.629104 1.744792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391755 0.000000 3 C 2.425059 1.408145 0.000000 4 C 2.796833 2.433358 1.410592 0.000000 5 C 2.423442 2.807466 2.440627 1.405250 0.000000 6 C 1.404661 2.427501 2.808981 2.422588 1.393495 7 H 4.571727 3.368690 2.177257 2.804197 4.186801 8 H 1.089665 2.153365 3.412693 3.886127 3.407231 9 H 2.155532 1.088511 2.164838 3.419853 3.895872 10 C 3.771969 2.517694 1.475350 2.469072 3.757627 11 C 4.262269 3.750025 2.455073 1.492215 2.545032 12 H 3.411921 3.896285 3.426353 2.164798 1.088874 13 H 2.161791 3.409050 3.896860 3.411287 2.157248 14 H 4.851447 4.594435 3.419242 2.194888 2.721564 15 O 4.750628 4.087697 2.862322 2.412858 3.456201 16 S 4.629254 3.678938 2.710700 3.069078 4.196321 17 O 4.418009 3.628448 3.177970 3.713410 4.525034 18 H 4.901792 4.197683 2.818479 2.189271 3.363865 19 H 4.062573 2.686421 2.171560 3.423168 4.597253 6 7 8 9 10 6 C 0.000000 7 H 4.901799 0.000000 8 H 2.161695 5.501612 0.000000 9 H 3.414640 3.635223 2.482867 0.000000 10 C 4.260700 1.097272 4.651916 2.749517 0.000000 11 C 3.795357 2.665154 5.346712 4.608754 2.736854 12 H 2.156685 4.917022 4.307412 4.984633 4.622933 13 H 1.088190 5.980786 2.482715 4.307408 5.344428 14 H 4.088388 3.737978 5.917322 5.536407 3.830222 15 O 4.497864 2.783578 5.764217 4.769575 2.639209 16 S 4.849478 2.498252 5.498221 4.016295 1.960316 17 O 4.819220 3.632581 5.080677 3.804123 2.769474 18 H 4.572391 2.224812 5.982133 4.932564 2.737008 19 H 4.847721 1.769049 4.756751 2.461382 1.094470 11 12 13 14 15 11 C 0.000000 12 H 2.787336 0.000000 13 H 4.682037 2.488423 0.000000 14 H 1.103538 2.514475 4.789871 0.000000 15 O 1.475568 3.781292 5.393097 2.026286 0.000000 16 S 2.768545 4.835020 5.823643 3.585440 1.646621 17 O 3.831291 5.241702 5.689434 4.550555 2.762233 18 H 1.104759 3.622527 5.499526 1.807441 2.070728 19 H 3.830576 5.546741 5.914043 4.921992 3.617438 16 17 18 19 16 S 0.000000 17 O 1.449415 0.000000 18 H 3.137786 4.412435 0.000000 19 H 2.551264 2.992462 3.778550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615579 0.8519523 0.7091588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4655032632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000020 -0.000065 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.628131700135E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001794975 0.001226189 0.001691866 2 6 0.000027625 -0.000336571 0.001405405 3 6 -0.003152096 -0.003716559 -0.006826931 4 6 -0.003768841 -0.003551260 -0.006701618 5 6 -0.001500373 0.000537348 0.001772023 6 6 0.000575129 0.000339445 0.002631434 7 1 0.000045041 -0.000688427 -0.000304947 8 1 0.000141959 0.000083837 0.000204016 9 1 0.000223183 -0.000029820 0.000201556 10 6 -0.009952967 -0.002216114 -0.014573753 11 6 -0.006353669 -0.003210301 -0.007746535 12 1 -0.000057162 0.000077682 0.000272799 13 1 0.000028852 0.000213653 0.000240330 14 1 -0.000035845 -0.000166902 -0.000622729 15 8 0.007581448 0.009348791 0.001272495 16 16 0.008038249 -0.004220400 0.026493809 17 8 0.006383492 0.006313514 0.002231118 18 1 0.000673984 0.000365699 -0.000367042 19 1 -0.000692984 -0.000369803 -0.001273296 ------------------------------------------------------------------- Cartesian Forces: Max 0.026493809 RMS 0.005318930 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 = 0.000003894 at pt 33 Maximum DWI gradient std dev = 0.004974560 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 3.98342 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578046 -1.138227 -0.209471 2 6 0 1.458418 -1.377734 0.584540 3 6 0 0.537861 -0.343452 0.829534 4 6 0 0.788232 0.944183 0.310948 5 6 0 1.943179 1.188641 -0.447273 6 6 0 2.824916 0.143931 -0.723541 7 1 0 -1.137904 0.069924 2.154211 8 1 0 3.259794 -1.954734 -0.445727 9 1 0 1.265749 -2.376731 0.971292 10 6 0 -0.817456 -0.613666 1.355403 11 6 0 -0.363478 1.894535 0.361187 12 1 0 2.126513 2.181203 -0.855646 13 1 0 3.696771 0.316152 -1.351641 14 1 0 -0.206211 2.832261 -0.201717 15 8 0 -1.502919 1.293177 -0.324368 16 16 0 -1.970782 -0.287794 -0.155080 17 8 0 -1.734845 -1.340245 -1.125332 18 1 0 -0.700743 2.130953 1.387208 19 1 0 -0.960309 -1.635599 1.725666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393336 0.000000 3 C 2.423542 1.406124 0.000000 4 C 2.794763 2.432139 1.410539 0.000000 5 C 2.423617 2.808186 2.439767 1.403054 0.000000 6 C 1.403261 2.427727 2.807171 2.420466 1.394706 7 H 4.566717 3.361616 2.175738 2.805699 4.184772 8 H 1.089624 2.153912 3.410490 3.883928 3.407973 9 H 2.156436 1.088437 2.164288 3.419437 3.896551 10 C 3.775371 2.521434 1.478661 2.469010 3.757533 11 C 4.263316 3.751924 2.457712 1.494031 2.544123 12 H 3.411750 3.896988 3.426008 2.163829 1.088834 13 H 2.161322 3.410025 3.895037 3.408552 2.157360 14 H 4.849425 4.594914 3.420858 2.194671 2.716921 15 O 4.751758 4.090158 2.859165 2.403081 3.449873 16 S 4.627962 3.673474 2.695524 3.057303 4.193366 17 O 4.413688 3.622429 3.159159 3.694242 4.514741 18 H 4.897692 4.197277 2.822733 2.187191 3.353147 19 H 4.063507 2.686801 2.171914 3.422586 4.596546 6 7 8 9 10 6 C 0.000000 7 H 4.898048 0.000000 8 H 2.161178 5.495331 0.000000 9 H 3.414264 3.628080 2.482386 0.000000 10 C 4.261788 1.099125 4.654728 2.756026 0.000000 11 C 3.795670 2.672803 5.347531 4.611977 2.735989 12 H 2.157707 4.916620 4.307938 4.985317 4.622444 13 H 1.088255 5.977098 2.483657 4.307842 5.345175 14 H 4.084991 3.748193 5.915069 5.538611 3.830490 15 O 4.495583 2.787999 5.766029 4.776242 2.632023 16 S 4.848531 2.480821 5.497462 4.013416 1.928189 17 O 4.812030 3.619436 5.077980 3.804432 2.742912 18 H 4.564405 2.242152 5.978156 4.935514 2.747284 19 H 4.846986 1.767484 4.756686 2.464486 1.096288 11 12 13 14 15 11 C 0.000000 12 H 2.786201 0.000000 13 H 4.680887 2.487999 0.000000 14 H 1.104954 2.508605 4.783973 0.000000 15 O 1.459432 3.774073 5.389494 2.016252 0.000000 16 S 2.759079 4.834724 5.823887 3.584777 1.657414 17 O 3.814995 5.232916 5.683073 4.538677 2.762289 18 H 1.105604 3.609196 5.489347 1.805845 2.067571 19 H 3.831430 5.546136 5.913336 4.923945 3.615909 16 17 18 19 16 S 0.000000 17 O 1.450761 0.000000 18 H 3.137194 4.408110 0.000000 19 H 2.524845 2.969062 3.790626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696885 0.8548443 0.7098661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7550453041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 0.000058 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650329915253E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001633937 0.000950097 0.002035577 2 6 0.000110623 -0.000693964 0.000767501 3 6 -0.003165858 -0.003353543 -0.006424329 4 6 -0.003247133 -0.003049477 -0.005733542 5 6 -0.000921873 0.000228720 0.001016262 6 6 0.000761931 0.000575312 0.002475802 7 1 0.000058438 -0.000675329 -0.000197172 8 1 0.000215408 0.000115084 0.000284364 9 1 0.000208692 -0.000034140 0.000199131 10 6 -0.006471316 -0.002866094 -0.010167474 11 6 -0.001896925 -0.000476099 -0.005178620 12 1 -0.000007317 0.000072480 0.000259047 13 1 0.000104205 0.000175474 0.000296682 14 1 0.000145471 -0.000051715 -0.000475181 15 8 0.002176684 0.005597928 -0.001254959 16 16 0.004058284 -0.002817489 0.021588781 17 8 0.006239694 0.006430479 0.001841257 18 1 0.000453203 0.000296745 -0.000327143 19 1 -0.000456148 -0.000424470 -0.001005986 ------------------------------------------------------------------- Cartesian Forces: Max 0.021588781 RMS 0.004043469 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 = 0.000002034 at pt 33 Maximum DWI gradient std dev = 0.004028198 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26430 NET REACTION COORDINATE UP TO THIS POINT = 4.24773 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581072 -1.136683 -0.205559 2 6 0 1.458654 -1.379236 0.585349 3 6 0 0.532454 -0.349162 0.818339 4 6 0 0.782822 0.939042 0.301283 5 6 0 1.941908 1.188807 -0.446000 6 6 0 2.826592 0.144987 -0.719122 7 1 0 -1.135997 0.056092 2.152597 8 1 0 3.265266 -1.952035 -0.438675 9 1 0 1.269955 -2.377678 0.975252 10 6 0 -0.826531 -0.619399 1.340589 11 6 0 -0.365226 1.894670 0.352788 12 1 0 2.126803 2.182636 -0.850504 13 1 0 3.699910 0.319587 -1.344627 14 1 0 -0.202513 2.831561 -0.211356 15 8 0 -1.501984 1.299279 -0.326741 16 16 0 -1.969336 -0.289207 -0.141904 17 8 0 -1.726419 -1.331429 -1.123202 18 1 0 -0.692796 2.137083 1.380880 19 1 0 -0.967434 -1.644934 1.706725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394342 0.000000 3 C 2.421858 1.404701 0.000000 4 C 2.792709 2.431431 1.410496 0.000000 5 C 2.423684 2.809282 2.439357 1.401534 0.000000 6 C 1.402393 2.428201 2.805538 2.418418 1.395285 7 H 4.560725 3.353900 2.174443 2.808706 4.184406 8 H 1.089616 2.154198 3.408453 3.881803 3.408257 9 H 2.157177 1.088356 2.164119 3.419381 3.897601 10 C 3.777555 2.523849 1.480748 2.469598 3.758426 11 C 4.263980 3.754875 2.461168 1.494621 2.541490 12 H 3.411772 3.898080 3.425929 2.163198 1.088809 13 H 2.161017 3.410870 3.893383 3.406193 2.157230 14 H 4.847199 4.596198 3.423075 2.194382 2.711502 15 O 4.756043 4.095331 2.857884 2.396774 3.447727 16 S 4.629090 3.669901 2.680413 3.046207 4.192234 17 O 4.408454 3.614709 3.136389 3.671578 4.501868 18 H 4.894134 4.198347 2.828269 2.185929 3.343410 19 H 4.062886 2.685886 2.172077 3.422805 4.596584 6 7 8 9 10 6 C 0.000000 7 H 4.894567 0.000000 8 H 2.160692 5.488021 0.000000 9 H 3.414362 3.619113 2.482263 0.000000 10 C 4.262864 1.100642 4.656663 2.760485 0.000000 11 C 3.794480 2.685846 5.348273 4.616735 2.740273 12 H 2.158466 4.917995 4.308271 4.986385 4.623254 13 H 1.088313 5.973776 2.483934 4.308336 5.346097 14 H 4.080562 3.763363 5.912695 5.541875 3.834978 15 O 4.496991 2.797603 5.771503 4.785274 2.630124 16 S 4.850013 2.465445 5.500375 4.012824 1.900740 17 O 4.803436 3.606199 5.076479 3.804787 2.717913 18 H 4.556814 2.263294 5.974775 4.939636 2.760018 19 H 4.845945 1.766551 4.755292 2.465335 1.098012 11 12 13 14 15 11 C 0.000000 12 H 2.782274 0.000000 13 H 4.678401 2.487925 0.000000 14 H 1.105667 2.501066 4.777366 0.000000 15 O 1.452057 3.771306 5.390324 2.012419 0.000000 16 S 2.754488 4.836370 5.827308 3.586876 1.666094 17 O 3.799883 5.222101 5.676260 4.525952 2.757779 18 H 1.105912 3.596011 5.479740 1.804964 2.067044 19 H 3.837264 5.546532 5.912207 4.929822 3.617888 16 17 18 19 16 S 0.000000 17 O 1.451958 0.000000 18 H 3.136129 4.401066 0.000000 19 H 2.501846 2.946664 3.805950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774688 0.8571654 0.7101934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9828321741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 0.000073 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667152320443E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001641830 0.000714255 0.002174112 2 6 0.000134081 -0.000873340 0.000150614 3 6 -0.002639002 -0.002866586 -0.005654534 4 6 -0.002621232 -0.002504833 -0.004797080 5 6 -0.000508845 -0.000045061 0.000431351 6 6 0.001037420 0.000571437 0.002308340 7 1 0.000144708 -0.000645223 -0.000034342 8 1 0.000269870 0.000128518 0.000348715 9 1 0.000170238 -0.000037649 0.000151349 10 6 -0.003461737 -0.003194656 -0.005937973 11 6 -0.000373487 0.000367786 -0.004061722 12 1 0.000022794 0.000048188 0.000209901 13 1 0.000169750 0.000139193 0.000337032 14 1 0.000168346 -0.000030469 -0.000412640 15 8 -0.000393140 0.003470151 -0.001913130 16 16 0.000301052 -0.001351756 0.016450034 17 8 0.005846477 0.006297949 0.001275644 18 1 0.000305284 0.000245857 -0.000302421 19 1 -0.000214408 -0.000433761 -0.000723247 ------------------------------------------------------------------- Cartesian Forces: Max 0.016450034 RMS 0.003076259 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 = 0.000001041 at pt 33 Maximum DWI gradient std dev = 0.003711840 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26448 NET REACTION COORDINATE UP TO THIS POINT = 4.51221 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585140 -1.135225 -0.200457 2 6 0 1.459042 -1.381401 0.585069 3 6 0 0.527083 -0.355270 0.806213 4 6 0 0.777291 0.933662 0.290911 5 6 0 1.941042 1.188435 -0.445526 6 6 0 2.829419 0.146183 -0.713810 7 1 0 -1.131045 0.039690 2.154798 8 1 0 3.273487 -1.948558 -0.428397 9 1 0 1.274085 -2.379083 0.978469 10 6 0 -0.832106 -0.626963 1.330356 11 6 0 -0.365761 1.895465 0.343772 12 1 0 2.127652 2.183659 -0.845729 13 1 0 3.705517 0.323146 -1.334829 14 1 0 -0.198419 2.830517 -0.222808 15 8 0 -1.503863 1.304188 -0.329963 16 16 0 -1.970347 -0.289813 -0.129256 17 8 0 -1.716563 -1.320502 -1.121528 18 1 0 -0.685738 2.143483 1.373017 19 1 0 -0.970690 -1.656639 1.689867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394901 0.000000 3 C 2.420189 1.403709 0.000000 4 C 2.791066 2.431219 1.410491 0.000000 5 C 2.423699 2.810428 2.439089 1.400559 0.000000 6 C 1.401860 2.428689 2.804047 2.416778 1.395521 7 H 4.553865 3.345460 2.173491 2.813362 4.185573 8 H 1.089629 2.154296 3.406695 3.880154 3.408289 9 H 2.157757 1.088275 2.164141 3.419623 3.898689 10 C 3.778794 2.524676 1.481869 2.471064 3.760289 11 C 4.264866 3.758455 2.465123 1.494800 2.538547 12 H 3.411842 3.899215 3.425915 2.162850 1.088787 13 H 2.160762 3.411472 3.891884 3.404448 2.157072 14 H 4.845184 4.597836 3.425562 2.194078 2.706165 15 O 4.763135 4.102253 2.858223 2.392998 3.448786 16 S 4.633816 3.669132 2.667685 3.036930 4.193352 17 O 4.403107 3.605642 3.111560 3.646306 4.486627 18 H 4.891256 4.200684 2.834778 2.185194 3.334544 19 H 4.060680 2.683269 2.172034 3.423766 4.597013 6 7 8 9 10 6 C 0.000000 7 H 4.891373 0.000000 8 H 2.160231 5.479593 0.000000 9 H 3.414651 3.608167 2.482385 0.000000 10 C 4.264169 1.101589 4.657867 2.762207 0.000000 11 C 3.793105 2.703586 5.349476 4.622088 2.748358 12 H 2.158979 4.921268 4.308402 4.987474 4.625485 13 H 1.088361 5.970778 2.483729 4.308742 5.347518 14 H 4.076093 3.783056 5.910665 5.545383 3.842922 15 O 4.501739 2.812826 5.780409 4.795360 2.633869 16 S 4.854848 2.455586 5.508059 4.014778 1.881417 17 O 4.794096 3.595452 5.076957 3.804545 2.697220 18 H 4.549767 2.288105 5.972048 4.944712 2.774638 19 H 4.844446 1.766185 4.752399 2.463134 1.099403 11 12 13 14 15 11 C 0.000000 12 H 2.777602 0.000000 13 H 4.676023 2.488049 0.000000 14 H 1.106046 2.493404 4.771186 0.000000 15 O 1.448726 3.771921 5.395354 2.011305 0.000000 16 S 2.752071 4.839937 5.834772 3.589560 1.672941 17 O 3.783414 5.208954 5.669747 4.510368 2.749693 18 H 1.106003 3.583240 5.470756 1.804481 2.067338 19 H 3.846474 5.547690 5.910605 4.938552 3.623601 16 17 18 19 16 S 0.000000 17 O 1.453042 0.000000 18 H 3.134960 4.391418 0.000000 19 H 2.485304 2.928013 3.823941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848724 0.8585900 0.7100965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1438554200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 0.000078 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680276988552E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001764351 0.000506105 0.002129513 2 6 0.000191600 -0.000899254 -0.000341325 3 6 -0.001890643 -0.002349182 -0.004599606 4 6 -0.002052793 -0.002046103 -0.004025147 5 6 -0.000264478 -0.000275174 0.000023677 6 6 0.001319026 0.000469190 0.002178587 7 1 0.000227477 -0.000584702 0.000085712 8 1 0.000294150 0.000125674 0.000374900 9 1 0.000122178 -0.000045247 0.000072396 10 6 -0.001433941 -0.003068762 -0.002888100 11 6 -0.000180467 0.000246327 -0.003583890 12 1 0.000027025 0.000014396 0.000135409 13 1 0.000211670 0.000115828 0.000358256 14 1 0.000115774 -0.000057974 -0.000396286 15 8 -0.001544204 0.002177513 -0.001629549 16 16 -0.002264037 -0.000187336 0.012184196 17 8 0.005183985 0.006047643 0.000703949 18 1 0.000218738 0.000198173 -0.000287650 19 1 -0.000045411 -0.000387116 -0.000495041 ------------------------------------------------------------------- Cartesian Forces: Max 0.012184196 RMS 0.002414413 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 = 0.000000391 at pt 33 Maximum DWI gradient std dev = 0.003715011 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 4.77672 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590471 -1.133973 -0.194527 2 6 0 1.459732 -1.383973 0.583618 3 6 0 0.522605 -0.361323 0.794516 4 6 0 0.772011 0.928217 0.280234 5 6 0 1.940508 1.187400 -0.445918 6 6 0 2.833602 0.147347 -0.707648 7 1 0 -1.123132 0.022424 2.160300 8 1 0 3.284013 -1.944763 -0.415724 9 1 0 1.277577 -2.381067 0.979634 10 6 0 -0.834495 -0.635255 1.324541 11 6 0 -0.366412 1.895658 0.333872 12 1 0 2.128485 2.183768 -0.842571 13 1 0 3.713525 0.326912 -1.322546 14 1 0 -0.195429 2.828128 -0.236417 15 8 0 -1.507972 1.307890 -0.332898 16 16 0 -1.973573 -0.289578 -0.117718 17 8 0 -1.706197 -1.307805 -1.120648 18 1 0 -0.679304 2.149710 1.363880 19 1 0 -0.970596 -1.669097 1.675918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395199 0.000000 3 C 2.418938 1.403032 0.000000 4 C 2.790130 2.431301 1.410533 0.000000 5 C 2.423720 2.811236 2.438783 1.399949 0.000000 6 C 1.401494 2.428956 2.802846 2.415745 1.395646 7 H 4.546792 3.336925 2.172805 2.818985 4.187533 8 H 1.089638 2.154338 3.405487 3.879244 3.408279 9 H 2.158145 1.088212 2.164167 3.419959 3.899440 10 C 3.779772 2.524484 1.482459 2.473031 3.762610 11 C 4.266266 3.762068 2.469111 1.494933 2.536056 12 H 3.411861 3.900003 3.425842 2.162665 1.088769 13 H 2.160523 3.411769 3.890705 3.403377 2.156967 14 H 4.843680 4.599327 3.427972 2.193748 2.701501 15 O 4.772743 4.110158 2.860171 2.391319 3.452434 16 S 4.642133 3.671125 2.658613 3.029789 4.196332 17 O 4.398780 3.596308 3.087271 3.619914 4.469872 18 H 4.889033 4.203713 2.841487 2.184640 3.326383 19 H 4.057847 2.679722 2.171818 3.425004 4.597421 6 7 8 9 10 6 C 0.000000 7 H 4.888402 0.000000 8 H 2.159865 5.470710 0.000000 9 H 3.414822 3.596408 2.482574 0.000000 10 C 4.265816 1.101975 4.658910 2.761823 0.000000 11 C 3.792287 2.723504 5.351293 4.627103 2.757907 12 H 2.159260 4.925613 4.308389 4.988205 4.628446 13 H 1.088397 5.967929 2.483408 4.308947 5.349515 14 H 4.072305 3.804847 5.909244 5.548355 3.852274 15 O 4.509607 2.831354 5.792214 4.805250 2.641305 16 S 4.862905 2.451522 5.520024 4.018517 1.870054 17 O 4.785165 3.588049 5.079845 3.803417 2.681629 18 H 4.543258 2.314436 5.969891 4.950250 2.789564 19 H 4.842806 1.766108 4.748964 2.458860 1.100371 11 12 13 14 15 11 C 0.000000 12 H 2.773362 0.000000 13 H 4.674459 2.488100 0.000000 14 H 1.106329 2.486604 4.766097 0.000000 15 O 1.446795 3.775017 5.404234 2.010772 0.000000 16 S 2.749938 4.844558 5.845917 3.591097 1.677794 17 O 3.764682 5.193573 5.664489 4.491128 2.738924 18 H 1.106056 3.571172 5.462273 1.804255 2.067465 19 H 3.856631 5.549023 5.908961 4.948024 3.631331 16 17 18 19 16 S 0.000000 17 O 1.454010 0.000000 18 H 3.133751 4.379703 0.000000 19 H 2.475109 2.914176 3.842591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922212 0.8589921 0.7096022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2477710628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000435 -0.000219 -0.000029 Rot= 1.000000 -0.000010 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691022651670E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001878950 0.000347979 0.001989328 2 6 0.000293043 -0.000839662 -0.000632706 3 6 -0.001229903 -0.001902239 -0.003554168 4 6 -0.001591406 -0.001726961 -0.003419080 5 6 -0.000129097 -0.000456719 -0.000255479 6 6 0.001538859 0.000376427 0.002082527 7 1 0.000257518 -0.000491102 0.000126556 8 1 0.000291106 0.000114105 0.000364677 9 1 0.000082728 -0.000055680 -0.000003091 10 6 -0.000385107 -0.002605282 -0.001268131 11 6 -0.000275558 -0.000084067 -0.003262308 12 1 0.000014578 -0.000016076 0.000057756 13 1 0.000230617 0.000104299 0.000363906 14 1 0.000057131 -0.000092912 -0.000385985 15 8 -0.002163080 0.001318171 -0.001067877 16 16 -0.003416442 0.000423986 0.009243542 17 8 0.004342629 0.005738688 0.000234078 18 1 0.000172473 0.000156271 -0.000272094 19 1 0.000030962 -0.000309228 -0.000341449 ------------------------------------------------------------------- Cartesian Forces: Max 0.009243542 RMS 0.002000613 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003857150 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26491 NET REACTION COORDINATE UP TO THIS POINT = 5.04163 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596958 -1.132935 -0.188105 2 6 0 1.460860 -1.386713 0.581304 3 6 0 0.519292 -0.367088 0.783985 4 6 0 0.767198 0.922750 0.269549 5 6 0 1.940222 1.185701 -0.447144 6 6 0 2.839075 0.148454 -0.700751 7 1 0 -1.113598 0.006232 2.167083 8 1 0 3.296009 -1.940993 -0.401803 9 1 0 1.280375 -2.383621 0.978452 10 6 0 -0.834867 -0.643144 1.321451 11 6 0 -0.367462 1.894881 0.323324 12 1 0 2.128824 2.182781 -0.841694 13 1 0 3.723498 0.330969 -1.308326 14 1 0 -0.193881 2.824182 -0.251825 15 8 0 -1.513959 1.310482 -0.334851 16 16 0 -1.978150 -0.288848 -0.107243 17 8 0 -1.696289 -1.293845 -1.120696 18 1 0 -0.673080 2.155564 1.353942 19 1 0 -0.968780 -1.680691 1.664659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395390 0.000000 3 C 2.418300 1.402592 0.000000 4 C 2.789858 2.431456 1.410598 0.000000 5 C 2.423731 2.811549 2.438417 1.399563 0.000000 6 C 1.401207 2.428967 2.802074 2.415303 1.395756 7 H 4.540136 3.329087 2.172247 2.824542 4.189409 8 H 1.089632 2.154414 3.404912 3.878997 3.408288 9 H 2.158348 1.088176 2.164133 3.420232 3.899716 10 C 3.781015 2.524098 1.482842 2.474901 3.764800 11 C 4.268138 3.765391 2.472862 1.495120 2.534159 12 H 3.411788 3.900306 3.425677 2.162536 1.088765 13 H 2.160324 3.411842 3.889986 3.402881 2.156913 14 H 4.842686 4.600425 3.430120 2.193387 2.697622 15 O 4.784502 4.118707 2.863590 2.391509 3.458258 16 S 4.653024 3.675077 2.652853 3.024381 4.200413 17 O 4.396315 3.587898 3.065206 3.593723 4.452643 18 H 4.887257 4.206946 2.847872 2.184065 3.318719 19 H 4.055522 2.676421 2.171519 3.426056 4.597630 6 7 8 9 10 6 C 0.000000 7 H 4.885521 0.000000 8 H 2.159617 5.462188 0.000000 9 H 3.414773 3.585436 2.482701 0.000000 10 C 4.267760 1.102032 4.660274 2.760645 0.000000 11 C 3.792178 2.742838 5.353574 4.631430 2.767001 12 H 2.159354 4.929848 4.308287 4.988470 4.631254 13 H 1.088423 5.965016 2.483212 4.308968 5.351945 14 H 4.069383 3.825943 5.908360 5.550516 3.861141 15 O 4.520298 2.849743 5.806235 4.814506 2.649747 16 S 4.873309 2.450935 5.534719 4.023034 1.863810 17 O 4.777667 3.583186 5.085140 3.801916 2.670120 18 H 4.537123 2.339846 5.968089 4.955924 2.803569 19 H 4.841559 1.766101 4.746203 2.454320 1.101012 11 12 13 14 15 11 C 0.000000 12 H 2.769764 0.000000 13 H 4.673762 2.487959 0.000000 14 H 1.106584 2.480785 4.762159 0.000000 15 O 1.445397 3.779902 5.416462 2.010171 0.000000 16 S 2.747431 4.849289 5.859656 3.591028 1.680814 17 O 3.744188 5.176510 5.661212 4.468816 2.726410 18 H 1.106134 3.559807 5.454055 1.804209 2.067188 19 H 3.865938 5.550079 5.907867 4.956537 3.639008 16 17 18 19 16 S 0.000000 17 O 1.454837 0.000000 18 H 3.132638 4.366831 0.000000 19 H 2.468945 2.904672 3.860160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998740 0.8584992 0.7087836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3124168899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000477 -0.000236 -0.000029 Rot= 1.000000 0.000015 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700213442619E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001912490 0.000250825 0.001835340 2 6 0.000393847 -0.000750428 -0.000732020 3 6 -0.000757132 -0.001560476 -0.002737854 4 6 -0.001235133 -0.001504270 -0.002950689 5 6 -0.000046966 -0.000576050 -0.000441690 6 6 0.001662059 0.000317854 0.001991936 7 1 0.000245804 -0.000383660 0.000116428 8 1 0.000273004 0.000100089 0.000337366 9 1 0.000059094 -0.000061898 -0.000051687 10 6 0.000063907 -0.002047752 -0.000589617 11 6 -0.000342838 -0.000332527 -0.002969532 12 1 -0.000000415 -0.000037925 -0.000005390 13 1 0.000233126 0.000097533 0.000358764 14 1 0.000016575 -0.000117926 -0.000369816 15 8 -0.002496820 0.000791182 -0.000479062 16 16 -0.003635788 0.000557159 0.007315746 17 8 0.003453256 0.005364185 -0.000133874 18 1 0.000151443 0.000126520 -0.000254986 19 1 0.000050486 -0.000232432 -0.000239363 ------------------------------------------------------------------- Cartesian Forces: Max 0.007315746 RMS 0.001717519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004226110 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 5.30691 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.604345 -1.132032 -0.181310 2 6 0 1.462467 -1.389482 0.578565 3 6 0 0.517002 -0.372549 0.774569 4 6 0 0.762892 0.917256 0.258902 5 6 0 1.940143 1.183446 -0.449114 6 6 0 2.845622 0.149532 -0.693236 7 1 0 -1.103538 -0.007775 2.173539 8 1 0 3.308846 -1.937346 -0.387240 9 1 0 1.282779 -2.386581 0.975558 10 6 0 -0.834170 -0.650102 1.319599 11 6 0 -0.368770 1.893286 0.312362 12 1 0 2.128581 2.180805 -0.843073 13 1 0 3.734965 0.335306 -1.292618 14 1 0 -0.193481 2.818901 -0.268641 15 8 0 -1.521466 1.312288 -0.335443 16 16 0 -1.983345 -0.288032 -0.097583 17 8 0 -1.687481 -1.279071 -1.121714 18 1 0 -0.666544 2.161239 1.343537 19 1 0 -0.966396 -1.690660 1.655676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395556 0.000000 3 C 2.418165 1.402311 0.000000 4 C 2.790039 2.431590 1.410663 0.000000 5 C 2.423699 2.811451 2.438002 1.399309 0.000000 6 C 1.400960 2.428819 2.801695 2.415312 1.395875 7 H 4.534056 3.322264 2.171711 2.829325 4.190622 8 H 1.089615 2.154542 3.404818 3.879193 3.408301 9 H 2.158420 1.088162 2.164055 3.420412 3.899604 10 C 3.782641 2.523956 1.483158 2.476347 3.766571 11 C 4.270324 3.768403 2.476335 1.495376 2.532745 12 H 3.411622 3.900220 3.425430 2.162409 1.088778 13 H 2.160182 3.411813 3.889679 3.402807 2.156901 14 H 4.842038 4.601132 3.431971 2.192990 2.694372 15 O 4.797997 4.127812 2.868127 2.393238 3.465871 16 S 4.665431 3.680216 2.649438 3.020201 4.205066 17 O 4.396107 3.581244 3.045885 3.568512 4.435768 18 H 4.885643 4.210165 2.853872 2.183395 3.311268 19 H 4.054230 2.673996 2.171229 3.426753 4.597673 6 7 8 9 10 6 C 0.000000 7 H 4.882521 0.000000 8 H 2.159461 5.454353 0.000000 9 H 3.414561 3.576085 2.482737 0.000000 10 C 4.269870 1.101979 4.662068 2.759564 0.000000 11 C 3.792654 2.760054 5.356122 4.635159 2.774877 12 H 2.159322 4.933196 4.308129 4.988368 4.633473 13 H 1.088439 5.961800 2.483190 4.308887 5.354596 14 H 4.067181 3.844808 5.907813 5.551974 3.868717 15 O 4.533374 2.865698 5.821918 4.823292 2.657539 16 S 4.885201 2.451653 5.550804 4.027791 1.860135 17 O 4.772161 3.579927 5.092746 3.800996 2.661532 18 H 4.531084 2.363152 5.966382 4.961646 2.816435 19 H 4.840990 1.766095 4.744688 2.450644 1.101450 11 12 13 14 15 11 C 0.000000 12 H 2.766669 0.000000 13 H 4.673745 2.487655 0.000000 14 H 1.106822 2.475704 4.759145 0.000000 15 O 1.444271 3.786140 5.431459 2.009450 0.000000 16 S 2.744641 4.853745 5.875008 3.589694 1.682538 17 O 3.722824 5.158557 5.660242 4.444451 2.713102 18 H 1.106250 3.548855 5.445789 1.804279 2.066538 19 H 3.873799 5.550754 5.907603 4.963520 3.645593 16 17 18 19 16 S 0.000000 17 O 1.455519 0.000000 18 H 3.132046 4.353791 0.000000 19 H 2.464846 2.898838 3.876140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079269 0.8573145 0.7077027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3506966449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.708253462536E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001866324 0.000199294 0.001704735 2 6 0.000468333 -0.000653942 -0.000700405 3 6 -0.000447106 -0.001302607 -0.002175554 4 6 -0.000964784 -0.001328165 -0.002594902 5 6 0.000014777 -0.000631936 -0.000557496 6 6 0.001686160 0.000280840 0.001887602 7 1 0.000218500 -0.000284596 0.000088670 8 1 0.000249691 0.000087673 0.000308704 9 1 0.000048194 -0.000060752 -0.000071279 10 6 0.000240675 -0.001555722 -0.000345682 11 6 -0.000343199 -0.000455097 -0.002689603 12 1 -0.000009820 -0.000051506 -0.000048049 13 1 0.000224137 0.000090759 0.000345754 14 1 -0.000007175 -0.000131720 -0.000349207 15 8 -0.002621502 0.000505211 0.000065994 16 16 -0.003425037 0.000428651 0.005958321 17 8 0.002606508 0.004925269 -0.000422279 18 1 0.000145656 0.000109022 -0.000238425 19 1 0.000049666 -0.000170677 -0.000166900 ------------------------------------------------------------------- Cartesian Forces: Max 0.005958321 RMS 0.001495842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004555524 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 5.57236 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612386 -1.131178 -0.174122 2 6 0 1.464538 -1.392189 0.575785 3 6 0 0.515494 -0.377735 0.765922 4 6 0 0.759051 0.911756 0.248205 5 6 0 1.940279 1.180787 -0.451720 6 6 0 2.852971 0.150597 -0.685232 7 1 0 -1.093478 -0.019321 2.178919 8 1 0 3.322187 -1.933788 -0.372145 9 1 0 1.285120 -2.389695 0.971867 10 6 0 -0.832893 -0.656075 1.318172 11 6 0 -0.370117 1.891172 0.301141 12 1 0 2.127952 2.178059 -0.846335 13 1 0 3.747476 0.339821 -1.275804 14 1 0 -0.193868 2.812593 -0.286626 15 8 0 -1.530138 1.313641 -0.334440 16 16 0 -1.988729 -0.287406 -0.088594 17 8 0 -1.680147 -1.263867 -1.123702 18 1 0 -0.659226 2.167073 1.332848 19 1 0 -0.963873 -1.698916 1.648632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395723 0.000000 3 C 2.418330 1.402125 0.000000 4 C 2.790482 2.431703 1.410722 0.000000 5 C 2.423628 2.811103 2.437551 1.399133 0.000000 6 C 1.400736 2.428600 2.801567 2.415609 1.396004 7 H 4.528406 3.316361 2.171131 2.833094 4.190967 8 H 1.089593 2.154707 3.405000 3.879642 3.408311 9 H 2.158423 1.088159 2.163960 3.420527 3.899253 10 C 3.784523 2.524122 1.483442 2.477339 3.767899 11 C 4.272681 3.771186 2.479569 1.495686 2.531674 12 H 3.411393 3.899899 3.425124 2.162275 1.088804 13 H 2.160086 3.411751 3.889632 3.402998 2.156919 14 H 4.841597 4.601549 3.433547 2.192552 2.691585 15 O 4.812833 4.137404 2.873353 2.396117 3.474939 16 S 4.678625 3.686055 2.647544 3.016906 4.210054 17 O 4.398312 3.576837 3.029314 3.544736 4.419884 18 H 4.883940 4.213295 2.859618 2.182609 3.303766 19 H 4.053935 2.672501 2.170996 3.427138 4.597638 6 7 8 9 10 6 C 0.000000 7 H 4.879210 0.000000 8 H 2.159363 5.447129 0.000000 9 H 3.414266 3.568385 2.482713 0.000000 10 C 4.271995 1.101928 4.664163 2.758866 0.000000 11 C 3.793524 2.774758 5.358800 4.638480 2.781542 12 H 2.159215 4.935408 4.307939 4.988046 4.635085 13 H 1.088449 5.958098 2.483298 4.308767 5.357266 14 H 4.065506 3.861081 5.907461 5.552928 3.874970 15 O 4.548338 2.878269 5.838860 4.831854 2.664030 16 S 4.897947 2.452542 5.567478 4.032652 1.857650 17 O 4.768870 3.577762 5.102644 3.801539 2.655183 18 H 4.524859 2.384266 5.964538 4.967385 2.828522 19 H 4.841066 1.766081 4.744367 2.448092 1.101761 11 12 13 14 15 11 C 0.000000 12 H 2.763938 0.000000 13 H 4.674186 2.487252 0.000000 14 H 1.107047 2.471186 4.756814 0.000000 15 O 1.443314 3.793532 5.448643 2.008672 0.000000 16 S 2.741897 4.857958 5.891259 3.587581 1.683478 17 O 3.701436 5.140565 5.661629 4.418965 2.699813 18 H 1.106402 3.537983 5.437181 1.804426 2.065595 19 H 3.880336 5.551143 5.908095 4.969090 3.650854 16 17 18 19 16 S 0.000000 17 O 1.456073 0.000000 18 H 3.132498 4.341459 0.000000 19 H 2.461838 2.896231 3.890810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162607 0.8556058 0.7063983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3683568372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715357519921E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001769549 0.000174469 0.001602502 2 6 0.000515066 -0.000555140 -0.000597743 3 6 -0.000251044 -0.001098469 -0.001800304 4 6 -0.000758590 -0.001173710 -0.002321760 5 6 0.000069070 -0.000638959 -0.000621271 6 6 0.001632475 0.000251775 0.001763056 7 1 0.000189422 -0.000205340 0.000059884 8 1 0.000225811 0.000078353 0.000284792 9 1 0.000044651 -0.000054017 -0.000070013 10 6 0.000308661 -0.001179982 -0.000273824 11 6 -0.000297668 -0.000482817 -0.002425838 12 1 -0.000012348 -0.000058582 -0.000072665 13 1 0.000207545 0.000082551 0.000326317 14 1 -0.000020684 -0.000137705 -0.000326752 15 8 -0.002600141 0.000363367 0.000545716 16 16 -0.003063611 0.000214906 0.004904608 17 8 0.001848803 0.004444848 -0.000637540 18 1 0.000147707 0.000099845 -0.000224109 19 1 0.000045325 -0.000125393 -0.000115055 ------------------------------------------------------------------- Cartesian Forces: Max 0.004904608 RMS 0.001309966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005022566 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 5.83787 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.620893 -1.130309 -0.166477 2 6 0 1.467040 -1.394749 0.573254 3 6 0 0.514560 -0.382654 0.757727 4 6 0 0.755629 0.906293 0.237366 5 6 0 1.940656 1.177863 -0.454863 6 6 0 2.860858 0.151639 -0.676887 7 1 0 -1.083639 -0.028645 2.183004 8 1 0 3.335870 -1.930244 -0.356410 9 1 0 1.287648 -2.392714 0.968187 10 6 0 -0.831260 -0.661231 1.316761 11 6 0 -0.371318 1.888807 0.289761 12 1 0 2.127210 2.174760 -0.851043 13 1 0 3.760627 0.344374 -1.258264 14 1 0 -0.194790 2.805512 -0.305653 15 8 0 -1.539665 1.314778 -0.331693 16 16 0 -1.994085 -0.287094 -0.080242 17 8 0 -1.674491 -1.248564 -1.126604 18 1 0 -0.650794 2.173365 1.321965 19 1 0 -0.961265 -1.705716 1.643143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395889 0.000000 3 C 2.418632 1.401993 0.000000 4 C 2.791065 2.431814 1.410770 0.000000 5 C 2.423540 2.810635 2.437075 1.399007 0.000000 6 C 1.400533 2.428353 2.801553 2.416061 1.396138 7 H 4.522972 3.311117 2.170478 2.835934 4.190508 8 H 1.089571 2.154891 3.405309 3.880227 3.408320 9 H 2.158395 1.088158 2.163863 3.420613 3.898783 10 C 3.786474 2.524487 1.483697 2.477991 3.768877 11 C 4.275107 3.773814 2.482601 1.496024 2.530836 12 H 3.411133 3.899466 3.424783 2.162146 1.088836 13 H 2.160019 3.411678 3.889697 3.403333 2.156954 14 H 4.841293 4.601776 3.434873 2.192076 2.689170 15 O 4.828663 4.147377 2.878880 2.399804 3.485190 16 S 4.692171 3.692336 2.646625 3.014295 4.215285 17 O 4.402971 3.574927 3.015369 3.522684 4.405460 18 H 4.881972 4.216305 2.865248 2.181708 3.296020 19 H 4.054340 2.671709 2.170832 3.427320 4.597586 6 7 8 9 10 6 C 0.000000 7 H 4.875503 0.000000 8 H 2.159301 5.440291 0.000000 9 H 3.413941 3.561966 2.482670 0.000000 10 C 4.274006 1.101923 4.666356 2.758498 0.000000 11 C 3.794618 2.787184 5.361524 4.641536 2.787287 12 H 2.159071 4.936596 4.307735 4.987612 4.636244 13 H 1.088453 5.953854 2.483475 4.308638 5.359797 14 H 4.064215 3.875037 5.907243 5.553543 3.880157 15 O 4.564718 2.887291 5.856759 4.840339 2.669054 16 S 4.911105 2.453159 5.584321 4.037649 1.855737 17 O 4.767831 3.576425 5.114842 3.804142 2.650667 18 H 4.518239 2.403663 5.962385 4.973107 2.840339 19 H 4.841583 1.766066 4.744892 2.446455 1.101987 11 12 13 14 15 11 C 0.000000 12 H 2.761493 0.000000 13 H 4.674893 2.486804 0.000000 14 H 1.107260 2.467181 4.754997 0.000000 15 O 1.442479 3.802007 5.467478 2.007897 0.000000 16 S 2.739493 4.862091 5.907894 3.585036 1.683960 17 O 3.680686 5.123281 5.665271 4.393063 2.687152 18 H 1.106582 3.526934 5.428022 1.804629 2.064424 19 H 3.885907 5.551371 5.909086 4.973576 3.654847 16 17 18 19 16 S 0.000000 17 O 1.456516 0.000000 18 H 3.134402 4.330478 0.000000 19 H 2.459524 2.896408 3.904717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246994 0.8534951 0.7048962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3675951434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.721670063703E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001648710 0.000164096 0.001520728 2 6 0.000541414 -0.000456172 -0.000464652 3 6 -0.000127440 -0.000928836 -0.001540182 4 6 -0.000598390 -0.001032873 -0.002100387 5 6 0.000117238 -0.000616311 -0.000648810 6 6 0.001529628 0.000224519 0.001620508 7 1 0.000162644 -0.000147965 0.000035452 8 1 0.000202989 0.000071928 0.000265834 9 1 0.000044560 -0.000044482 -0.000057032 10 6 0.000331551 -0.000915456 -0.000270828 11 6 -0.000232055 -0.000455810 -0.002182697 12 1 -0.000010170 -0.000061100 -0.000084670 13 1 0.000186864 0.000073261 0.000301752 14 1 -0.000028914 -0.000139428 -0.000303814 15 8 -0.002486208 0.000297568 0.000949890 16 16 -0.002676758 0.000015113 0.004033946 17 8 0.001200044 0.003950986 -0.000781672 18 1 0.000152305 0.000094933 -0.000212937 19 1 0.000041987 -0.000093972 -0.000080428 ------------------------------------------------------------------- Cartesian Forces: Max 0.004033946 RMS 0.001151165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005775837 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 = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 6.10340 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.629731 -1.129373 -0.158328 2 6 0 1.469952 -1.397085 0.571179 3 6 0 0.514053 -0.387296 0.749786 4 6 0 0.752589 0.900917 0.226351 5 6 0 1.941295 1.174777 -0.458456 6 6 0 2.869064 0.152643 -0.668362 7 1 0 -1.074145 -0.036244 2.185816 8 1 0 3.349802 -1.926644 -0.339914 9 1 0 1.290529 -2.395437 0.965113 10 6 0 -0.829383 -0.665805 1.315136 11 6 0 -0.372251 1.886386 0.278291 12 1 0 2.126565 2.171074 -0.856832 13 1 0 3.774062 0.348837 -1.240391 14 1 0 -0.196100 2.797829 -0.325629 15 8 0 -1.549782 1.315845 -0.327134 16 16 0 -1.999306 -0.287109 -0.072543 17 8 0 -1.670604 -1.233441 -1.130311 18 1 0 -0.641079 2.180316 1.310913 19 1 0 -0.958524 -1.711439 1.638721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396043 0.000000 3 C 2.418975 1.401897 0.000000 4 C 2.791723 2.431939 1.410807 0.000000 5 C 2.423454 2.810122 2.436584 1.398922 0.000000 6 C 1.400351 2.428092 2.801563 2.416587 1.396271 7 H 4.517592 3.306263 2.169746 2.838087 4.189467 8 H 1.089549 2.155077 3.405658 3.880885 3.408336 9 H 2.158356 1.088156 2.163772 3.420687 3.898266 10 C 3.788332 2.524913 1.483917 2.478448 3.769619 11 C 4.277539 3.776331 2.485453 1.496367 2.530155 12 H 3.410870 3.898989 3.424423 2.162035 1.088869 13 H 2.159968 3.411591 3.889776 3.403736 2.156996 14 H 4.841098 4.601880 3.435965 2.191568 2.687081 15 O 4.845195 4.157613 2.884417 2.404043 3.496393 16 S 4.705820 3.698942 2.646363 3.012253 4.220708 17 O 4.410041 3.575604 3.003906 3.502553 4.392803 18 H 4.879642 4.219177 2.870858 2.180699 3.287922 19 H 4.055090 2.671322 2.170724 3.427404 4.597537 6 7 8 9 10 6 C 0.000000 7 H 4.871439 0.000000 8 H 2.159264 5.433621 0.000000 9 H 3.413609 3.556345 2.482633 0.000000 10 C 4.275819 1.101971 4.668457 2.758291 0.000000 11 C 3.795806 2.797823 5.364239 4.644413 2.792435 12 H 2.158909 4.937055 4.307529 4.987130 4.637128 13 H 1.088453 5.949143 2.483681 4.308506 5.362082 14 H 4.063214 3.887196 5.907137 5.553926 3.884574 15 O 4.582104 2.892973 5.875357 4.848802 2.672632 16 S 4.924368 2.453374 5.601117 4.042869 1.854126 17 O 4.768984 3.575716 5.129301 3.809113 2.647654 18 H 4.511107 2.422012 5.959822 4.978775 2.852346 19 H 4.842299 1.766057 4.745838 2.445371 1.102150 11 12 13 14 15 11 C 0.000000 12 H 2.759282 0.000000 13 H 4.675721 2.486345 0.000000 14 H 1.107464 2.463691 4.753582 0.000000 15 O 1.441748 3.811499 5.487482 2.007170 0.000000 16 S 2.737604 4.866270 5.924531 3.582240 1.684147 17 O 3.661038 5.107251 5.670989 4.367243 2.675546 18 H 1.106784 3.515545 5.418204 1.804882 2.063069 19 H 3.890865 5.551528 5.910279 4.977294 3.657680 16 17 18 19 16 S 0.000000 17 O 1.456867 0.000000 18 H 3.137980 4.321254 0.000000 19 H 2.457716 2.898807 3.918416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330888 0.8510716 0.7032176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3495560597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.727304710935E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001521112 0.000161683 0.001449540 2 6 0.000554957 -0.000360568 -0.000325147 3 6 -0.000047427 -0.000785280 -0.001345222 4 6 -0.000471850 -0.000905039 -0.001907520 5 6 0.000156284 -0.000579275 -0.000652542 6 6 0.001401718 0.000198265 0.001466745 7 1 0.000138761 -0.000109738 0.000016404 8 1 0.000181733 0.000067689 0.000250090 9 1 0.000045834 -0.000034176 -0.000039126 10 6 0.000332320 -0.000739504 -0.000297410 11 6 -0.000164533 -0.000404139 -0.001962270 12 1 -0.000006026 -0.000060792 -0.000089050 13 1 0.000164921 0.000063804 0.000273706 14 1 -0.000034506 -0.000139320 -0.000280840 15 8 -0.002317227 0.000269823 0.001271685 16 16 -0.002317242 -0.000129965 0.003297699 17 8 0.000665238 0.003468266 -0.000861662 18 1 0.000156136 0.000091497 -0.000205028 19 1 0.000039799 -0.000073232 -0.000060052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468266 RMS 0.001015628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006837046 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.36896 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638806 -1.128333 -0.149661 2 6 0 1.473265 -1.399131 0.569705 3 6 0 0.513878 -0.391655 0.742009 4 6 0 0.749907 0.895665 0.215192 5 6 0 1.942191 1.171595 -0.462432 6 6 0 2.877410 0.153595 -0.659819 7 1 0 -1.065095 -0.042694 2.187479 8 1 0 3.363909 -1.922930 -0.322604 9 1 0 1.293871 -2.397725 0.963035 10 6 0 -0.827338 -0.670034 1.313142 11 6 0 -0.372849 1.884026 0.266787 12 1 0 2.126129 2.167117 -0.863445 13 1 0 3.787482 0.353116 -1.222567 14 1 0 -0.197714 2.789655 -0.346457 15 8 0 -1.560260 1.316926 -0.320789 16 16 0 -2.004346 -0.287396 -0.065528 17 8 0 -1.668484 -1.218724 -1.134676 18 1 0 -0.630063 2.188024 1.299686 19 1 0 -0.955611 -1.716483 1.634835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396175 0.000000 3 C 2.419315 1.401827 0.000000 4 C 2.792423 2.432081 1.410829 0.000000 5 C 2.423379 2.809596 2.436084 1.398876 0.000000 6 C 1.400190 2.427820 2.801554 2.417144 1.396395 7 H 4.512175 3.301574 2.168944 2.839836 4.188114 8 H 1.089527 2.155253 3.406007 3.881587 3.408360 9 H 2.158309 1.088155 2.163690 3.420757 3.897732 10 C 3.789985 2.525284 1.484099 2.478832 3.770219 11 C 4.279930 3.778759 2.488141 1.496696 2.529571 12 H 3.410617 3.898496 3.424054 2.161952 1.088903 13 H 2.159925 3.411482 3.889823 3.404170 2.157038 14 H 4.840991 4.601896 3.436838 2.191034 2.685286 15 O 4.862173 4.168000 2.889782 2.408653 3.508325 16 S 4.719440 3.705841 2.646590 3.010705 4.226268 17 O 4.419408 3.578834 2.994778 3.484451 4.382067 18 H 4.876918 4.221912 2.876517 2.179595 3.279433 19 H 4.055882 2.671077 2.170647 3.427462 4.597476 6 7 8 9 10 6 C 0.000000 7 H 4.867133 0.000000 8 H 2.159248 5.426960 0.000000 9 H 3.413281 3.551078 2.482611 0.000000 10 C 4.277394 1.102066 4.670329 2.758082 0.000000 11 C 3.796996 2.807225 5.366904 4.647161 2.797256 12 H 2.158739 4.937136 4.307330 4.986628 4.637879 13 H 1.088451 5.944122 2.483895 4.308373 5.364068 14 H 4.062437 3.898125 5.907130 5.554142 3.888462 15 O 4.600130 2.895715 5.894414 4.857252 2.674868 16 S 4.937530 2.453184 5.617760 4.048415 1.852698 17 O 4.772201 3.575450 5.145906 3.816541 2.645827 18 H 4.503435 2.439986 5.956810 4.984370 2.864890 19 H 4.843004 1.766061 4.746835 2.444498 1.102269 11 12 13 14 15 11 C 0.000000 12 H 2.757255 0.000000 13 H 4.676560 2.485892 0.000000 14 H 1.107657 2.460706 4.752481 0.000000 15 O 1.441108 3.821880 5.508220 2.006519 0.000000 16 S 2.736292 4.870537 5.940898 3.579257 1.684108 17 O 3.642778 5.092796 5.678554 4.341838 2.665267 18 H 1.107002 3.503736 5.407712 1.805179 2.061557 19 H 3.895489 5.551655 5.911423 4.980483 3.659459 16 17 18 19 16 S 0.000000 17 O 1.457139 0.000000 18 H 3.143273 4.313974 0.000000 19 H 2.456292 2.902783 3.932364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413149 0.8484037 0.7013838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3153116363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732356589695E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001396266 0.000163888 0.001381466 2 6 0.000560754 -0.000272385 -0.000192849 3 6 0.000006579 -0.000664846 -0.001186719 4 6 -0.000371519 -0.000791879 -0.001729963 5 6 0.000183332 -0.000537301 -0.000641212 6 6 0.001264946 0.000174366 0.001309668 7 1 0.000117668 -0.000086225 0.000002446 8 1 0.000162235 0.000065008 0.000235885 9 1 0.000047505 -0.000024290 -0.000020470 10 6 0.000320322 -0.000627959 -0.000334974 11 6 -0.000105190 -0.000346263 -0.001764389 12 1 -0.000001926 -0.000058959 -0.000089205 13 1 0.000143623 0.000055013 0.000243984 14 1 -0.000038618 -0.000138635 -0.000257892 15 8 -0.002117015 0.000260132 0.001508009 16 16 -0.002004488 -0.000213256 0.002676147 17 8 0.000240040 0.003015996 -0.000889691 18 1 0.000157464 0.000087930 -0.000199857 19 1 0.000038022 -0.000060335 -0.000050385 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015996 RMS 0.000900469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008187245 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.63452 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.648049 -1.127153 -0.140501 2 6 0 1.476978 -1.400846 0.568921 3 6 0 0.513975 -0.395739 0.734380 4 6 0 0.747555 0.890555 0.203969 5 6 0 1.943308 1.168357 -0.466731 6 6 0 2.885757 0.154495 -0.651401 7 1 0 -1.056563 -0.048551 2.188159 8 1 0 3.378134 -1.919051 -0.304504 9 1 0 1.297750 -2.399496 0.962179 10 6 0 -0.825188 -0.674128 1.310685 11 6 0 -0.373092 1.881786 0.255295 12 1 0 2.125912 2.162961 -0.870708 13 1 0 3.800651 0.357166 -1.205124 14 1 0 -0.199573 2.781055 -0.368012 15 8 0 -1.570887 1.318070 -0.312778 16 16 0 -2.009201 -0.287869 -0.059203 17 8 0 -1.668055 -1.204570 -1.139545 18 1 0 -0.617847 2.196499 1.288256 19 1 0 -0.952526 -1.721211 1.630986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396279 0.000000 3 C 2.419639 1.401781 0.000000 4 C 2.793149 2.432234 1.410832 0.000000 5 C 2.423315 2.809065 2.435581 1.398870 0.000000 6 C 1.400052 2.427536 2.801517 2.417715 1.396506 7 H 4.506683 3.296887 2.168087 2.841439 4.186709 8 H 1.089507 2.155413 3.406342 3.882316 3.408392 9 H 2.158255 1.088153 2.163617 3.420823 3.897192 10 C 3.791378 2.525530 1.484246 2.479228 3.770746 11 C 4.282249 3.781109 2.490688 1.497005 2.529033 12 H 3.410379 3.897995 3.423681 2.161900 1.088934 13 H 2.159888 3.411348 3.889830 3.404620 2.157077 14 H 4.840950 4.601843 3.437504 2.190480 2.683743 15 O 4.879366 4.178442 2.894880 2.413497 3.520750 16 S 4.732967 3.713045 2.647230 3.009592 4.231902 17 O 4.430895 3.584496 2.987818 3.468393 4.373260 18 H 4.873816 4.224527 2.882273 2.178415 3.270561 19 H 4.056502 2.670787 2.170577 3.427532 4.597377 6 7 8 9 10 6 C 0.000000 7 H 4.862738 0.000000 8 H 2.159252 5.420210 0.000000 9 H 3.412957 3.545809 2.482602 0.000000 10 C 4.278728 1.102198 4.671893 2.757756 0.000000 11 C 3.798122 2.815900 5.369491 4.649814 2.801951 12 H 2.158564 4.937165 4.307142 4.986115 4.638592 13 H 1.088446 5.938982 2.484109 4.308236 5.365748 14 H 4.061820 3.908339 5.907200 5.554232 3.892005 15 O 4.618468 2.896009 5.913698 4.865685 2.675921 16 S 4.950454 2.452636 5.634209 4.054395 1.851398 17 O 4.777295 3.575460 5.164475 3.826368 2.644886 18 H 4.495252 2.458159 5.953361 4.989891 2.878192 19 H 4.843550 1.766086 4.747618 2.443586 1.102357 11 12 13 14 15 11 C 0.000000 12 H 2.755351 0.000000 13 H 4.677331 2.485455 0.000000 14 H 1.107838 2.458174 4.751609 0.000000 15 O 1.440554 3.832942 5.529289 2.005960 0.000000 16 S 2.735537 4.874860 5.956810 3.576088 1.683882 17 O 3.626030 5.080031 5.687711 4.317048 2.656444 18 H 1.107229 3.491484 5.396593 1.805514 2.059911 19 H 3.899981 5.551760 5.912348 4.983305 3.660303 16 17 18 19 16 S 0.000000 17 O 1.457347 0.000000 18 H 3.150173 4.308645 0.000000 19 H 2.455152 2.907704 3.946889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493025 0.8455471 0.6994185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2662052862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736905555793E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001278518 0.000169020 0.001312201 2 6 0.000560973 -0.000194726 -0.000075133 3 6 0.000044475 -0.000566199 -0.001049997 4 6 -0.000292700 -0.000694412 -0.001562265 5 6 0.000197282 -0.000495321 -0.000620409 6 6 0.001129021 0.000154097 0.001156192 7 1 0.000099256 -0.000073007 -0.000007144 8 1 0.000144556 0.000063407 0.000222160 9 1 0.000049118 -0.000015410 -0.000003364 10 6 0.000300630 -0.000560228 -0.000372429 11 6 -0.000058248 -0.000292132 -0.001587509 12 1 0.000001081 -0.000056402 -0.000087109 13 1 0.000123993 0.000047396 0.000214258 14 1 -0.000041701 -0.000137790 -0.000235003 15 8 -0.001900846 0.000257265 0.001660724 16 16 -0.001741142 -0.000243891 0.002158842 17 8 -0.000085968 0.002607780 -0.000879775 18 1 0.000155631 0.000083437 -0.000196514 19 1 0.000036071 -0.000052883 -0.000047727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607780 RMS 0.000802657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009797671 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.90011 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.657409 -1.125804 -0.130895 2 6 0 1.481089 -1.402211 0.568869 3 6 0 0.514303 -0.399576 0.726920 4 6 0 0.745502 0.885582 0.192774 5 6 0 1.944589 1.165088 -0.471304 6 6 0 2.893998 0.155355 -0.643222 7 1 0 -1.048590 -0.054286 2.188038 8 1 0 3.392428 -1.914958 -0.285694 9 1 0 1.302217 -2.400723 0.962641 10 6 0 -0.822984 -0.678256 1.307722 11 6 0 -0.372995 1.879677 0.243851 12 1 0 2.125856 2.158656 -0.878502 13 1 0 3.813393 0.360982 -1.188323 14 1 0 -0.201635 2.772069 -0.390151 15 8 0 -1.581468 1.319293 -0.303302 16 16 0 -2.013883 -0.288435 -0.053546 17 8 0 -1.669186 -1.191055 -1.144775 18 1 0 -0.604610 2.205683 1.276588 19 1 0 -0.949300 -1.725918 1.626770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396352 0.000000 3 C 2.419950 1.401760 0.000000 4 C 2.793890 2.432392 1.410814 0.000000 5 C 2.423258 2.808526 2.435083 1.398904 0.000000 6 C 1.399937 2.427239 2.801461 2.418296 1.396601 7 H 4.501114 3.292094 2.167193 2.843096 4.185462 8 H 1.089486 2.155553 3.406666 3.883062 3.408427 9 H 2.158190 1.088153 2.163553 3.420881 3.896645 10 C 3.792500 2.525622 1.484362 2.479686 3.771247 11 C 4.284472 3.783392 2.493120 1.497288 2.528493 12 H 3.410153 3.897484 3.423307 2.161880 1.088965 13 H 2.159858 3.411190 3.889806 3.405082 2.157111 14 H 4.840946 4.601727 3.437986 2.189909 2.682396 15 O 4.896560 4.188857 2.899677 2.418468 3.533423 16 S 4.746382 3.720581 2.648246 3.008853 4.237540 17 O 4.444281 3.592408 2.982835 3.454298 4.366273 18 H 4.870379 4.227045 2.888162 2.177183 3.261346 19 H 4.056830 2.670342 2.170495 3.427628 4.597219 6 7 8 9 10 6 C 0.000000 7 H 4.858393 0.000000 8 H 2.159272 5.413325 0.000000 9 H 3.412638 3.540290 2.482598 0.000000 10 C 4.279842 1.102358 4.673126 2.757255 0.000000 11 C 3.799135 2.824271 5.371972 4.652399 2.806658 12 H 2.158382 4.937396 4.306966 4.985592 4.639321 13 H 1.088441 5.933896 2.484321 4.308093 5.367145 14 H 4.061303 3.918248 5.907320 5.554223 3.895329 15 O 4.636820 2.894383 5.932987 4.874092 2.675985 16 S 4.963060 2.451798 5.650458 4.060901 1.850202 17 O 4.784039 3.575615 5.184785 3.838455 2.644572 18 H 4.486622 2.476958 5.949515 4.995351 2.892363 19 H 4.843861 1.766136 4.748038 2.442490 1.102427 11 12 13 14 15 11 C 0.000000 12 H 2.753500 0.000000 13 H 4.677969 2.485035 0.000000 14 H 1.108010 2.456008 4.750880 0.000000 15 O 1.440074 3.844430 5.550328 2.005502 0.000000 16 S 2.735264 4.879165 5.972152 3.572706 1.683493 17 O 3.610788 5.068907 5.698192 4.292961 2.649079 18 H 1.107462 3.478803 5.384928 1.805879 2.058153 19 H 3.904473 5.551837 5.912964 4.985866 3.660345 16 17 18 19 16 S 0.000000 17 O 1.457505 0.000000 18 H 3.158470 4.305131 0.000000 19 H 2.454212 2.913035 3.962188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570114 0.8425487 0.6973482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2039431110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741016979939E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001169003 0.000175754 0.001240060 2 6 0.000556189 -0.000129138 0.000024314 3 6 0.000071495 -0.000487229 -0.000928133 4 6 -0.000231735 -0.000612358 -0.001403153 5 6 0.000199272 -0.000455463 -0.000593538 6 6 0.000999204 0.000138074 0.001011380 7 1 0.000083432 -0.000066408 -0.000013239 8 1 0.000128605 0.000062534 0.000208421 9 1 0.000050382 -0.000007781 0.000011096 10 6 0.000276676 -0.000520236 -0.000402920 11 6 -0.000024436 -0.000246175 -0.001429446 12 1 0.000002695 -0.000053578 -0.000083791 13 1 0.000106430 0.000041113 0.000185827 14 1 -0.000043933 -0.000136733 -0.000212323 15 8 -0.001679406 0.000254690 0.001736727 16 16 -0.001521749 -0.000236939 0.001736606 17 8 -0.000326525 0.002251002 -0.000844917 18 1 0.000150674 0.000077775 -0.000194002 19 1 0.000033725 -0.000048905 -0.000048969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251002 RMS 0.000719008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011629344 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 7.16572 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.666848 -1.124260 -0.120904 2 6 0 1.485588 -1.403233 0.569550 3 6 0 0.514831 -0.403213 0.719660 4 6 0 0.743708 0.880724 0.181696 5 6 0 1.945966 1.161798 -0.476107 6 6 0 2.902056 0.156195 -0.635362 7 1 0 -1.041180 -0.060265 2.187296 8 1 0 3.406758 -1.910604 -0.266279 9 1 0 1.307297 -2.401413 0.964427 10 6 0 -0.820768 -0.682548 1.304251 11 6 0 -0.372595 1.877684 0.232476 12 1 0 2.125872 2.154230 -0.886744 13 1 0 3.825589 0.364595 -1.172341 14 1 0 -0.203868 2.762720 -0.412724 15 8 0 -1.591836 1.320591 -0.292610 16 16 0 -2.018415 -0.289015 -0.048502 17 8 0 -1.671720 -1.178182 -1.150250 18 1 0 -0.590571 2.215474 1.264645 19 1 0 -0.945982 -1.730828 1.621906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420255 1.401763 0.000000 4 C 2.794638 2.432545 1.410775 0.000000 5 C 2.423200 2.807976 2.434598 1.398976 0.000000 6 C 1.399841 2.426934 2.801404 2.418883 1.396677 7 H 4.495481 3.287130 2.166273 2.844946 4.184519 8 H 1.089466 2.155674 3.406984 3.883816 3.408459 9 H 2.158111 1.088155 2.163496 3.420925 3.896089 10 C 3.793368 2.525559 1.484453 2.480229 3.771751 11 C 4.286580 3.785615 2.495469 1.497545 2.527907 12 H 3.409936 3.896960 3.422938 2.161888 1.088996 13 H 2.159836 3.411012 3.889771 3.405554 2.157141 14 H 4.840949 4.601553 3.438307 2.189325 2.681186 15 O 4.913570 4.199175 2.904176 2.423471 3.546115 16 S 4.759681 3.728472 2.649613 3.008421 4.243114 17 O 4.459332 3.602354 2.979622 3.442015 4.360921 18 H 4.866657 4.229495 2.894209 2.175922 3.251841 19 H 4.056828 2.669701 2.170388 3.427749 4.596989 6 7 8 9 10 6 C 0.000000 7 H 4.854211 0.000000 8 H 2.159306 5.406287 0.000000 9 H 3.412322 3.534364 2.482593 0.000000 10 C 4.280772 1.102536 4.674041 2.756563 0.000000 11 C 3.800001 2.832662 5.374327 4.654940 2.811467 12 H 2.158194 4.938008 4.306799 4.985056 4.640092 13 H 1.088435 5.929006 2.484532 4.307943 5.368301 14 H 4.060826 3.928160 5.907455 5.554137 3.898518 15 O 4.654929 2.891352 5.952080 4.882461 2.675271 16 S 4.975304 2.450736 5.666522 4.067998 1.849099 17 O 4.792192 3.575826 5.206610 3.852622 2.644683 18 H 4.477622 2.496662 5.945324 5.000768 2.907419 19 H 4.843915 1.766214 4.748042 2.441153 1.102486 11 12 13 14 15 11 C 0.000000 12 H 2.751630 0.000000 13 H 4.678430 2.484633 0.000000 14 H 1.108170 2.454107 4.750216 0.000000 15 O 1.439659 3.856074 5.571028 2.005148 0.000000 16 S 2.735371 4.883360 5.986869 3.569078 1.682970 17 O 3.596940 5.059260 5.709734 4.269572 2.643065 18 H 1.107694 3.465730 5.372814 1.806263 2.056305 19 H 3.909047 5.551873 5.913248 4.988229 3.659734 16 17 18 19 16 S 0.000000 17 O 1.457623 0.000000 18 H 3.167894 4.303196 0.000000 19 H 2.453406 2.918383 3.978348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644309 0.8394482 0.6952003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1305068171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000581 -0.000100 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744742768725E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001067281 0.000182960 0.001164780 2 6 0.000546100 -0.000075661 0.000104345 3 6 0.000090609 -0.000424989 -0.000817949 4 6 -0.000185192 -0.000543906 -0.001253099 5 6 0.000191790 -0.000418362 -0.000562541 6 6 0.000878237 0.000125948 0.000878426 7 1 0.000070042 -0.000063706 -0.000016729 8 1 0.000114183 0.000062083 0.000194518 9 1 0.000051084 -0.000001429 0.000022525 10 6 0.000250997 -0.000496198 -0.000422968 11 6 -0.000002491 -0.000209451 -0.001287855 12 1 0.000003074 -0.000050706 -0.000079757 13 1 0.000090962 0.000036076 0.000159572 14 1 -0.000045413 -0.000135260 -0.000190101 15 8 -0.001460932 0.000248939 0.001746885 16 16 -0.001338064 -0.000207635 0.001398616 17 8 -0.000496334 0.001947120 -0.000795324 18 1 0.000143038 0.000071030 -0.000191497 19 1 0.000031028 -0.000046852 -0.000051846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947120 RMS 0.000646492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013635268 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.43136 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.676337 -1.122500 -0.110589 2 6 0 1.490458 -1.403928 0.570936 3 6 0 0.515533 -0.406701 0.712629 4 6 0 0.742130 0.875952 0.170806 5 6 0 1.947376 1.158492 -0.481100 6 6 0 2.909880 0.157039 -0.627866 7 1 0 -1.034310 -0.066747 2.186098 8 1 0 3.421096 -1.905949 -0.246369 9 1 0 1.312989 -2.401601 0.967475 10 6 0 -0.818569 -0.687095 1.300304 11 6 0 -0.371942 1.875773 0.221181 12 1 0 2.125863 2.149704 -0.895370 13 1 0 3.837176 0.368048 -1.157277 14 1 0 -0.206248 2.753021 -0.435598 15 8 0 -1.601855 1.321943 -0.280966 16 16 0 -2.022819 -0.289547 -0.043994 17 8 0 -1.675490 -1.165890 -1.155887 18 1 0 -0.575954 2.225749 1.252391 19 1 0 -0.942620 -1.736096 1.616224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396419 0.000000 3 C 2.420564 1.401791 0.000000 4 C 2.795380 2.432684 1.410716 0.000000 5 C 2.423136 2.807411 2.434131 1.399081 0.000000 6 C 1.399764 2.426624 2.801362 2.419473 1.396733 7 H 4.489798 3.281959 2.165339 2.847073 4.183971 8 H 1.089446 2.155777 3.407303 3.884567 3.408482 9 H 2.158018 1.088158 2.163447 3.420952 3.895521 10 C 3.794017 2.525358 1.484524 2.480860 3.772273 11 C 4.288557 3.787784 2.497764 1.497777 2.527237 12 H 3.409725 3.896421 3.422577 2.161918 1.089026 13 H 2.159823 3.410822 3.889742 3.406036 2.157165 14 H 4.840929 4.601321 3.438494 2.188729 2.680054 15 O 4.930239 4.209336 2.908398 2.428430 3.558624 16 S 4.772873 3.736723 2.651308 3.008234 4.248568 17 O 4.475817 3.614112 2.977970 3.431344 4.356977 18 H 4.862703 4.231902 2.900428 2.174655 3.242102 19 H 4.056505 2.668863 2.170249 3.427887 4.596682 6 7 8 9 10 6 C 0.000000 7 H 4.850269 0.000000 8 H 2.159352 5.399093 0.000000 9 H 3.412010 3.527945 2.482580 0.000000 10 C 4.281558 1.102726 4.674672 2.755693 0.000000 11 C 3.800695 2.841306 5.376538 4.657454 2.816430 12 H 2.157998 4.939109 4.306640 4.984509 4.640915 13 H 1.088429 5.924406 2.484741 4.307789 5.369264 14 H 4.060338 3.938283 5.907574 5.553991 3.901627 15 O 4.672589 2.887382 5.970805 4.890777 2.673983 16 S 4.987170 2.449509 5.682422 4.075715 1.848080 17 O 4.801517 3.576044 5.229732 3.868675 2.645078 18 H 4.468329 2.517427 5.940843 5.006161 2.923322 19 H 4.843723 1.766320 4.747643 2.439578 1.102541 11 12 13 14 15 11 C 0.000000 12 H 2.749683 0.000000 13 H 4.678681 2.484247 0.000000 14 H 1.108322 2.452371 4.749547 0.000000 15 O 1.439293 3.867630 5.591144 2.004897 0.000000 16 S 2.735749 4.887366 6.000947 3.565179 1.682340 17 O 3.584309 5.050873 5.722102 4.246805 2.638224 18 H 1.107925 3.452315 5.360342 1.806656 2.054390 19 H 3.913747 5.551858 5.913220 4.990430 3.658623 16 17 18 19 16 S 0.000000 17 O 1.457711 0.000000 18 H 3.178166 4.302557 0.000000 19 H 2.452683 2.923497 3.995376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715720 0.8362785 0.6930014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0479733696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.748123304693E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000972228 0.000189451 0.001086861 2 6 0.000530465 -0.000033331 0.000165405 3 6 0.000103631 -0.000375888 -0.000717971 4 6 -0.000149874 -0.000486523 -0.001112859 5 6 0.000178028 -0.000383971 -0.000528557 6 6 0.000767348 0.000116938 0.000758912 7 1 0.000058849 -0.000063024 -0.000018417 8 1 0.000101030 0.000061780 0.000180461 9 1 0.000051068 0.000003728 0.000030947 10 6 0.000225365 -0.000479916 -0.000431653 11 6 0.000009709 -0.000181144 -0.001160540 12 1 0.000002590 -0.000047883 -0.000075236 13 1 0.000077443 0.000032062 0.000135979 14 1 -0.000046242 -0.000133209 -0.000168614 15 8 -0.001251864 0.000238815 0.001704383 16 16 -0.001182007 -0.000168471 0.001132386 17 8 -0.000609279 0.001692710 -0.000738099 18 1 0.000133370 0.000063471 -0.000188471 19 1 0.000028142 -0.000045594 -0.000054920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704383 RMS 0.000582534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015779231 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.69702 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.685851 -1.120511 -0.100009 2 6 0 1.495672 -1.404326 0.572979 3 6 0 0.516389 -0.410088 0.705849 4 6 0 0.740732 0.871235 0.160155 5 6 0 1.948766 1.155175 -0.486247 6 6 0 2.917442 0.157909 -0.620751 7 1 0 -1.027937 -0.073903 2.184584 8 1 0 3.435421 -1.900963 -0.226071 9 1 0 1.319269 -2.401329 0.971685 10 6 0 -0.816404 -0.691954 1.295929 11 6 0 -0.371087 1.873906 0.209960 12 1 0 2.125751 2.145090 -0.904324 13 1 0 3.848130 0.371389 -1.143161 14 1 0 -0.208761 2.742977 -0.458665 15 8 0 -1.611423 1.323323 -0.268624 16 16 0 -2.027117 -0.289994 -0.039931 17 8 0 -1.680335 -1.154084 -1.161629 18 1 0 -0.560965 2.236390 1.239791 19 1 0 -0.939252 -1.741816 1.609645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420883 1.401841 0.000000 4 C 2.796109 2.432804 1.410638 0.000000 5 C 2.423060 2.806830 2.433689 1.399215 0.000000 6 C 1.399702 2.426314 2.801347 2.420065 1.396769 7 H 4.484081 3.276568 2.164398 2.849524 4.183865 8 H 1.089427 2.155865 3.407629 3.885306 3.408492 9 H 2.157909 1.088164 2.163407 3.420959 3.894940 10 C 3.794483 2.525040 1.484581 2.481575 3.772824 11 C 4.290395 3.789904 2.500029 1.497989 2.526459 12 H 3.409514 3.895866 3.422227 2.161967 1.089056 13 H 2.159820 3.410624 3.889736 3.406524 2.157184 14 H 4.840863 4.601033 3.438568 2.188126 2.678955 15 O 4.946445 4.219290 2.912369 2.433284 3.570795 16 S 4.785962 3.745322 2.653306 3.008234 4.253863 17 O 4.493523 3.627466 2.977684 3.422075 4.354216 18 H 4.858566 4.234289 2.906825 2.173402 3.232178 19 H 4.055898 2.667852 2.170078 3.428032 4.596299 6 7 8 9 10 6 C 0.000000 7 H 4.846613 0.000000 8 H 2.159405 5.391750 0.000000 9 H 3.411702 3.520996 2.482556 0.000000 10 C 4.282235 1.102924 4.675062 2.754669 0.000000 11 C 3.801204 2.850359 5.378593 4.659953 2.821572 12 H 2.157794 4.940752 4.306484 4.983949 4.641789 13 H 1.088424 5.920152 2.484948 4.307630 5.370078 14 H 4.059802 3.948750 5.907651 5.553797 3.904687 15 O 4.689648 2.882868 5.989029 4.899016 2.672307 16 S 4.998663 2.448168 5.698174 4.084042 1.847138 17 O 4.811801 3.576250 5.253957 3.886422 2.645663 18 H 4.458813 2.539321 5.936122 5.011547 2.940000 19 H 4.843316 1.766453 4.746888 2.437800 1.102597 11 12 13 14 15 11 C 0.000000 12 H 2.747612 0.000000 13 H 4.678706 2.483878 0.000000 14 H 1.108465 2.450720 4.748824 0.000000 15 O 1.438964 3.878902 5.610500 2.004743 0.000000 16 S 2.736301 4.891126 6.014405 3.560992 1.681634 17 O 3.572690 5.043515 5.735097 4.224544 2.634341 18 H 1.108151 3.438605 5.347598 1.807050 2.052430 19 H 3.918593 5.551785 5.912919 4.992483 3.657155 16 17 18 19 16 S 0.000000 17 O 1.457778 0.000000 18 H 3.189029 4.302920 0.000000 19 H 2.452007 2.928241 4.013230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784592 0.8330661 0.6907744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9583302242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000576 -0.000109 -0.000154 Rot= 1.000000 0.000212 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751189985643E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000882715 0.000194225 0.001007034 2 6 0.000509235 -0.000000668 0.000208924 3 6 0.000111831 -0.000336463 -0.000627426 4 6 -0.000122928 -0.000437500 -0.000983034 5 6 0.000161019 -0.000351923 -0.000492229 6 6 0.000666940 0.000110021 0.000653233 7 1 0.000049563 -0.000063143 -0.000018959 8 1 0.000088900 0.000061387 0.000166321 9 1 0.000050246 0.000007822 0.000036613 10 6 0.000200872 -0.000465993 -0.000429729 11 6 0.000014479 -0.000159563 -0.001045621 12 1 0.000001651 -0.000045134 -0.000070333 13 1 0.000065676 0.000028816 0.000115225 14 1 -0.000046537 -0.000130539 -0.000148095 15 8 -0.001056967 0.000224631 0.001623024 16 16 -0.001046877 -0.000128228 0.000924754 17 8 -0.000677428 0.001481199 -0.000677601 18 1 0.000122363 0.000055430 -0.000184714 19 1 0.000025247 -0.000044378 -0.000057387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623024 RMS 0.000525143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018051188 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.96270 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.695368 -1.118288 -0.089219 2 6 0 1.501196 -1.404453 0.575619 3 6 0 0.517379 -0.413413 0.699329 4 6 0 0.739478 0.866546 0.149775 5 6 0 1.950098 1.151848 -0.491512 6 6 0 2.924732 0.158824 -0.614010 7 1 0 -1.022008 -0.081829 2.182867 8 1 0 3.449710 -1.895631 -0.205481 9 1 0 1.326094 -2.400647 0.976935 10 6 0 -0.814283 -0.697156 1.291178 11 6 0 -0.370081 1.872044 0.198799 12 1 0 2.125482 2.140399 -0.913550 13 1 0 3.858462 0.374662 -1.129973 14 1 0 -0.211401 2.732586 -0.481852 15 8 0 -1.620477 1.324699 -0.255804 16 16 0 -2.031325 -0.290338 -0.036226 17 8 0 -1.686111 -1.142656 -1.167440 18 1 0 -0.545775 2.247297 1.226810 19 1 0 -0.935906 -1.748039 1.602150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421217 1.401913 0.000000 4 C 2.796817 2.432899 1.410544 0.000000 5 C 2.422969 2.806235 2.433275 1.399373 0.000000 6 C 1.399652 2.426006 2.801368 2.420655 1.396786 7 H 4.478337 3.270953 2.163457 2.852317 4.184217 8 H 1.089409 2.155941 3.407964 3.886024 3.408485 9 H 2.157786 1.088171 2.163374 3.420945 3.894346 10 C 3.794799 2.524626 1.484628 2.482366 3.773407 11 C 4.292087 3.791979 2.502285 1.498182 2.525558 12 H 3.409301 3.895297 3.421890 2.162029 1.089087 13 H 2.159828 3.410425 3.889761 3.407017 2.157197 14 H 4.840732 4.600687 3.438548 2.187516 2.677855 15 O 4.962101 4.228992 2.916117 2.437988 3.582519 16 S 4.798951 3.754239 2.655575 3.008376 4.258980 17 O 4.512262 3.642213 2.978588 3.414006 4.352430 18 H 4.854287 4.236676 2.913402 2.172177 3.222115 19 H 4.055054 2.666698 2.169873 3.428172 4.595844 6 7 8 9 10 6 C 0.000000 7 H 4.843262 0.000000 8 H 2.159463 5.384268 0.000000 9 H 3.411398 3.513513 2.482517 0.000000 10 C 4.282835 1.103126 4.675250 2.753515 0.000000 11 C 3.801522 2.859922 5.380485 4.662445 2.826906 12 H 2.157583 4.942953 4.306330 4.983378 4.642711 13 H 1.088419 5.916272 2.485155 4.307469 5.370783 14 H 4.059193 3.959639 5.907665 5.553560 3.907714 15 O 4.706006 2.878125 6.006651 4.907151 2.670393 16 S 5.009798 2.446747 5.713787 4.092941 1.846265 17 O 4.822863 3.576443 5.279109 3.905671 2.646386 18 H 4.449130 2.562356 5.931206 5.016943 2.957371 19 H 4.842728 1.766607 4.745834 2.435865 1.102656 11 12 13 14 15 11 C 0.000000 12 H 2.745391 0.000000 13 H 4.678500 2.483523 0.000000 14 H 1.108601 2.449096 4.748015 0.000000 15 O 1.438659 3.889756 5.628988 2.004679 0.000000 16 S 2.736944 4.894612 6.027279 3.556511 1.680879 17 O 3.561876 5.036979 5.748560 4.202654 2.631203 18 H 1.108373 3.424644 5.334650 1.807439 2.050443 19 H 3.923589 5.551648 5.912387 4.994393 3.655455 16 17 18 19 16 S 0.000000 17 O 1.457828 0.000000 18 H 3.200267 4.304019 0.000000 19 H 2.451349 2.932563 4.031847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851232 0.8298322 0.6885384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8633509035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753967750259E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797730 0.000196406 0.000926180 2 6 0.000482840 0.000023862 0.000236778 3 6 0.000116069 -0.000303611 -0.000545857 4 6 -0.000102126 -0.000394532 -0.000863815 5 6 0.000143386 -0.000321831 -0.000454053 6 6 0.000576851 0.000104426 0.000560952 7 1 0.000041875 -0.000063304 -0.000018856 8 1 0.000077601 0.000060711 0.000152193 9 1 0.000048603 0.000010990 0.000039867 10 6 0.000178077 -0.000451098 -0.000418832 11 6 0.000013938 -0.000142805 -0.000941585 12 1 0.000000609 -0.000042442 -0.000065094 13 1 0.000055465 0.000026108 0.000097272 14 1 -0.000046429 -0.000127337 -0.000128704 15 8 -0.000879333 0.000207513 0.001515802 16 16 -0.000927608 -0.000092179 0.000763095 17 8 -0.000710677 0.001304656 -0.000616194 18 1 0.000110652 0.000047222 -0.000180274 19 1 0.000022476 -0.000042755 -0.000058873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515802 RMS 0.000472896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020480208 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.22839 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.704863 -1.115833 -0.078270 2 6 0 1.506987 -1.404340 0.578787 3 6 0 0.518486 -0.416704 0.693069 4 6 0 0.738344 0.861869 0.139681 5 6 0 1.951356 1.148514 -0.496857 6 6 0 2.931753 0.159796 -0.607619 7 1 0 -1.016469 -0.090568 2.181031 8 1 0 3.463934 -1.889950 -0.184691 9 1 0 1.333402 -2.399600 0.983092 10 6 0 -0.812208 -0.702710 1.286104 11 6 0 -0.368965 1.870159 0.187673 12 1 0 2.125034 2.135644 -0.922990 13 1 0 3.868202 0.377903 -1.117657 14 1 0 -0.214168 2.721840 -0.505122 15 8 0 -1.628982 1.326045 -0.242682 16 16 0 -2.035456 -0.290573 -0.032798 17 8 0 -1.692687 -1.131502 -1.173293 18 1 0 -0.530520 2.258399 1.213411 19 1 0 -0.932595 -1.754777 1.593763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421567 1.402005 0.000000 4 C 2.797499 2.432967 1.410434 0.000000 5 C 2.422860 2.805626 2.432888 1.399551 0.000000 6 C 1.399614 2.425704 2.801428 2.421241 1.396785 7 H 4.472574 3.265120 2.162518 2.855454 4.185020 8 H 1.089391 2.156005 3.408310 3.886717 3.408460 9 H 2.157649 1.088180 2.163348 3.420909 3.893742 10 C 3.794993 2.524133 1.484668 2.483225 3.774025 11 C 4.293633 3.794010 2.504544 1.498361 2.524528 12 H 3.409084 3.894715 3.421567 2.162101 1.089119 13 H 2.159845 3.410228 3.889823 3.407512 2.157205 14 H 4.840524 4.600282 3.438445 2.186903 2.676737 15 O 4.977148 4.238409 2.919662 2.442518 3.593737 16 S 4.811833 3.763431 2.658085 3.008627 4.263917 17 O 4.531861 3.658160 2.980525 3.406955 4.351447 18 H 4.849905 4.239085 2.920163 2.170992 3.211942 19 H 4.054015 2.665434 2.169637 3.428298 4.595319 6 7 8 9 10 6 C 0.000000 7 H 4.840218 0.000000 8 H 2.159524 5.376656 0.000000 9 H 3.411099 3.505507 2.482464 0.000000 10 C 4.283381 1.103329 4.675272 2.752253 0.000000 11 C 3.801654 2.870051 5.382210 4.664932 2.832432 12 H 2.157366 4.945706 4.306175 4.982797 4.643678 13 H 1.088415 5.912768 2.485360 4.307305 5.371409 14 H 4.058497 3.970988 5.907598 5.553278 3.910715 15 O 4.721612 2.873386 6.023602 4.915147 2.668362 16 S 5.020599 2.445276 5.729255 4.102345 1.845453 17 O 4.834551 3.576633 5.305028 3.926230 2.647213 18 H 4.439326 2.586520 5.926142 5.022371 2.975366 19 H 4.841989 1.766779 4.744537 2.433816 1.102720 11 12 13 14 15 11 C 0.000000 12 H 2.743007 0.000000 13 H 4.678066 2.483181 0.000000 14 H 1.108732 2.447469 4.747103 0.000000 15 O 1.438370 3.900116 5.646556 2.004698 0.000000 16 S 2.737620 4.897821 6.039616 3.551733 1.680097 17 O 3.551680 5.031092 5.762369 4.180994 2.628618 18 H 1.108589 3.410461 5.321551 1.807820 2.048441 19 H 3.928731 5.551442 5.911664 4.996154 3.653621 16 17 18 19 16 S 0.000000 17 O 1.457868 0.000000 18 H 3.211718 4.305626 0.000000 19 H 2.450693 2.936462 4.051162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915956 0.8265939 0.6863076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7645454064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756477149952E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000716787 0.000195657 0.000844996 2 6 0.000451635 0.000041764 0.000251120 3 6 0.000117101 -0.000275257 -0.000472830 4 6 -0.000085581 -0.000355618 -0.000755249 5 6 0.000126664 -0.000293233 -0.000414367 6 6 0.000496721 0.000099247 0.000481228 7 1 0.000035498 -0.000063065 -0.000018456 8 1 0.000067007 0.000059612 0.000138182 9 1 0.000046182 0.000013352 0.000041082 10 6 0.000157152 -0.000433391 -0.000400870 11 6 0.000009781 -0.000129118 -0.000847268 12 1 -0.000000283 -0.000039773 -0.000059569 13 1 0.000046629 0.000023760 0.000081951 14 1 -0.000046055 -0.000123792 -0.000110506 15 8 -0.000720462 0.000188883 0.001393956 16 16 -0.000820607 -0.000062806 0.000636298 17 8 -0.000716839 0.001155188 -0.000555055 18 1 0.000098768 0.000039100 -0.000175378 19 1 0.000019904 -0.000040508 -0.000059266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393956 RMS 0.000424819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023133680 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 8.49410 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714312 -1.113156 -0.067209 2 6 0 1.512997 -1.404013 0.582410 3 6 0 0.519695 -0.419980 0.687061 4 6 0 0.737309 0.857193 0.129877 5 6 0 1.952536 1.145180 -0.502242 6 6 0 2.938519 0.160835 -0.601543 7 1 0 -1.011273 -0.100123 2.179137 8 1 0 3.478057 -1.883934 -0.163791 9 1 0 1.341117 -2.398232 0.990015 10 6 0 -0.810180 -0.708609 1.280755 11 6 0 -0.367777 1.868228 0.176546 12 1 0 2.124411 2.130839 -0.932574 13 1 0 3.877400 0.381138 -1.106129 14 1 0 -0.217072 2.710722 -0.528480 15 8 0 -1.636931 1.327338 -0.229386 16 16 0 -2.039518 -0.290708 -0.029579 17 8 0 -1.699948 -1.120536 -1.179164 18 1 0 -0.515295 2.269660 1.199546 19 1 0 -0.929324 -1.762017 1.584531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421933 1.402114 0.000000 4 C 2.798153 2.433009 1.410312 0.000000 5 C 2.422734 2.805004 2.432530 1.399745 0.000000 6 C 1.399584 2.425408 2.801528 2.421821 1.396767 7 H 4.466798 3.259081 2.161587 2.858926 4.186255 8 H 1.089373 2.156061 3.408668 3.887380 3.408416 9 H 2.157501 1.088190 2.163330 3.420850 3.893127 10 C 3.795090 2.523574 1.484704 2.484145 3.774680 11 C 4.295036 3.795997 2.506816 1.498527 2.523371 12 H 3.408862 3.894121 3.421258 2.162181 1.089151 13 H 2.159871 3.410033 3.889924 3.408007 2.157208 14 H 4.840230 4.599810 3.438264 2.186286 2.675595 15 O 4.991556 4.247510 2.923018 2.446859 3.604428 16 S 4.824597 3.772843 2.660800 3.008965 4.268686 17 O 4.552163 3.675122 2.983352 3.400767 4.351130 18 H 4.845459 4.241544 2.927115 2.169855 3.201675 19 H 4.052820 2.664085 2.169372 3.428403 4.594729 6 7 8 9 10 6 C 0.000000 7 H 4.837472 0.000000 8 H 2.159586 5.368927 0.000000 9 H 3.410803 3.497006 2.482395 0.000000 10 C 4.283891 1.103532 4.675155 2.750897 0.000000 11 C 3.801606 2.880774 5.383771 4.667411 2.838148 12 H 2.157143 4.948985 4.306017 4.982207 4.644686 13 H 1.088411 5.909629 2.485564 4.307140 5.371980 14 H 4.057711 3.982812 5.907439 5.552944 3.913685 15 O 4.736452 2.868811 6.039841 4.922965 2.666294 16 S 5.031092 2.443775 5.744564 4.112168 1.844692 17 O 4.846745 3.576829 5.331556 3.947901 2.648127 18 H 4.429435 2.611793 5.920970 5.027861 2.993933 19 H 4.841125 1.766965 4.743048 2.431691 1.102790 11 12 13 14 15 11 C 0.000000 12 H 2.740459 0.000000 13 H 4.677416 2.482850 0.000000 14 H 1.108860 2.445833 4.746087 0.000000 15 O 1.438087 3.909959 5.663199 2.004796 0.000000 16 S 2.738286 4.900775 6.051468 3.546659 1.679307 17 O 3.541940 5.025730 5.776432 4.159428 2.626431 18 H 1.108800 3.396064 5.308335 1.808189 2.046433 19 H 3.934010 5.551166 5.910784 4.997751 3.651729 16 17 18 19 16 S 0.000000 17 O 1.457899 0.000000 18 H 3.223273 4.307563 0.000000 19 H 2.450027 2.939961 4.071125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979058 0.8233654 0.6840921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6631680943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758735835923E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639433 0.000191649 0.000764386 2 6 0.000416567 0.000054193 0.000253966 3 6 0.000115372 -0.000249642 -0.000407929 4 6 -0.000072173 -0.000319545 -0.000656936 5 6 0.000112035 -0.000265878 -0.000373671 6 6 0.000425825 0.000094227 0.000412876 7 1 0.000030183 -0.000062198 -0.000017989 8 1 0.000057049 0.000058006 0.000124396 9 1 0.000043071 0.000015007 0.000040621 10 6 0.000138052 -0.000412084 -0.000377670 11 6 0.000003265 -0.000117097 -0.000761770 12 1 -0.000000877 -0.000037090 -0.000053812 13 1 0.000039003 0.000021650 0.000069027 14 1 -0.000045554 -0.000120159 -0.000093476 15 8 -0.000580510 0.000170065 0.001266451 16 16 -0.000723413 -0.000040699 0.000535257 17 8 -0.000701993 0.001025944 -0.000494771 18 1 0.000087102 0.000031228 -0.000170361 19 1 0.000017562 -0.000037577 -0.000058595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266451 RMS 0.000380264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026133113 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.75981 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723688 -1.110275 -0.056083 2 6 0 1.519176 -1.403497 0.586409 3 6 0 0.520987 -0.423246 0.681291 4 6 0 0.736358 0.852516 0.120356 5 6 0 1.953648 1.141856 -0.507624 6 6 0 2.945050 0.161946 -0.595737 7 1 0 -1.006375 -0.110466 2.177224 8 1 0 3.492037 -1.877610 -0.142866 9 1 0 1.349150 -2.396586 0.997563 10 6 0 -0.808196 -0.714832 1.275172 11 6 0 -0.366544 1.866238 0.165375 12 1 0 2.123642 2.126002 -0.942225 13 1 0 3.886112 0.384386 -1.095290 14 1 0 -0.220129 2.699201 -0.551969 15 8 0 -1.644336 1.328562 -0.216000 16 16 0 -2.043517 -0.290754 -0.026513 17 8 0 -1.707784 -1.109693 -1.185033 18 1 0 -0.500158 2.281080 1.185155 19 1 0 -0.926094 -1.769728 1.574517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422317 1.402239 0.000000 4 C 2.798778 2.433024 1.410178 0.000000 5 C 2.422590 2.804371 2.432196 1.399953 0.000000 6 C 1.399562 2.425118 2.801666 2.422395 1.396734 7 H 4.461014 3.252849 2.160667 2.862719 4.187893 8 H 1.089355 2.156109 3.409039 3.888012 3.408352 9 H 2.157341 1.088201 2.163319 3.420770 3.892502 10 C 3.795104 2.522957 1.484737 2.485121 3.775371 11 C 4.296301 3.797943 2.509107 1.498684 2.522092 12 H 3.408635 3.893516 3.420961 2.162268 1.089183 13 H 2.159906 3.409842 3.890061 3.408503 2.157205 14 H 4.839841 4.599262 3.438002 2.185665 2.674433 15 O 5.005310 4.256268 2.926190 2.451012 3.614608 16 S 4.837223 3.782413 2.663685 3.009376 4.273308 17 O 4.573016 3.692912 2.986937 3.395311 4.351372 18 H 4.840986 4.244092 2.934280 2.168770 3.191316 19 H 4.051499 2.662673 2.169080 3.428483 4.594077 6 7 8 9 10 6 C 0.000000 7 H 4.835006 0.000000 8 H 2.159647 5.361093 0.000000 9 H 3.410511 3.488042 2.482313 0.000000 10 C 4.284378 1.103735 4.674921 2.749455 0.000000 11 C 3.801389 2.892106 5.385170 4.669883 2.844051 12 H 2.156914 4.952753 4.305855 4.981608 4.645736 13 H 1.088407 5.906831 2.485766 4.306973 5.372513 14 H 4.056838 3.995110 5.907177 5.552542 3.916616 15 O 4.750543 2.864492 6.055346 4.930560 2.664241 16 S 5.041304 2.442257 5.759688 4.122311 1.843974 17 O 4.859342 3.577038 5.358540 3.970475 2.649110 18 H 4.419476 2.638171 5.915739 5.033457 3.013051 19 H 4.840157 1.767159 4.741405 2.429519 1.102865 11 12 13 14 15 11 C 0.000000 12 H 2.737752 0.000000 13 H 4.676564 2.482530 0.000000 14 H 1.108985 2.444201 4.744974 0.000000 15 O 1.437808 3.919308 5.678950 2.004967 0.000000 16 S 2.738917 4.903514 6.062887 3.541281 1.678522 17 O 3.532519 5.020807 5.790682 4.137820 2.624526 18 H 1.109007 3.381439 5.295021 1.808547 2.044423 19 H 3.939418 5.550819 5.909772 4.999165 3.649825 16 17 18 19 16 S 0.000000 17 O 1.457926 0.000000 18 H 3.234876 4.309698 0.000000 19 H 2.449345 2.943094 4.091707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040799 0.8201593 0.6818989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5602621133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000221 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760759560373E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565582 0.000184459 0.000685107 2 6 0.000378501 0.000062135 0.000247350 3 6 0.000111332 -0.000225805 -0.000350622 4 6 -0.000061068 -0.000285419 -0.000568385 5 6 0.000099846 -0.000239558 -0.000332464 6 6 0.000363396 0.000089103 0.000354638 7 1 0.000025728 -0.000060616 -0.000017581 8 1 0.000047710 0.000055857 0.000110947 9 1 0.000039397 0.000016030 0.000038823 10 6 0.000120629 -0.000387108 -0.000350795 11 6 -0.000004789 -0.000105733 -0.000684372 12 1 -0.000001116 -0.000034358 -0.000047906 13 1 0.000032431 0.000019706 0.000058229 14 1 -0.000045061 -0.000116732 -0.000077494 15 8 -0.000458574 0.000152146 0.001139873 16 16 -0.000634393 -0.000025353 0.000452986 17 8 -0.000670907 0.000911590 -0.000435754 18 1 0.000075912 0.000023663 -0.000165616 19 1 0.000015446 -0.000034008 -0.000056963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139873 RMS 0.000338804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029657836 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.02553 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732960 -1.107212 -0.044939 2 6 0 1.525466 -1.402817 0.590704 3 6 0 0.522344 -0.426505 0.675734 4 6 0 0.735483 0.847843 0.111108 5 6 0 1.954712 1.138552 -0.512957 6 6 0 2.951369 0.163131 -0.590152 7 1 0 -1.001737 -0.121549 2.175315 8 1 0 3.505825 -1.871016 -0.122001 9 1 0 1.357406 -2.394702 1.005588 10 6 0 -0.806256 -0.721351 1.269391 11 6 0 -0.365291 1.864183 0.154103 12 1 0 2.122773 2.121157 -0.951857 13 1 0 3.894402 0.387661 -1.085026 14 1 0 -0.223362 2.687229 -0.575673 15 8 0 -1.651222 1.329705 -0.202562 16 16 0 -2.047453 -0.290727 -0.023558 17 8 0 -1.716094 -1.098927 -1.190875 18 1 0 -0.485141 2.292697 1.170155 19 1 0 -0.922901 -1.777862 1.563790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422716 1.402379 0.000000 4 C 2.799375 2.433013 1.410033 0.000000 5 C 2.422430 2.803726 2.431885 1.400174 0.000000 6 C 1.399547 2.424833 2.801839 2.422962 1.396686 7 H 4.455224 3.246443 2.159760 2.866811 4.189898 8 H 1.089338 2.156150 3.409421 3.888615 3.408270 9 H 2.157171 1.088213 2.163314 3.420669 3.891868 10 C 3.795050 2.522288 1.484770 2.486151 3.776102 11 C 4.297437 3.799852 2.511423 1.498833 2.520699 12 H 3.408401 3.892900 3.420674 2.162360 1.089216 13 H 2.159947 3.409654 3.890233 3.408998 2.157197 14 H 4.839350 4.598621 3.437651 2.185039 2.673264 15 O 5.018412 4.264656 2.929175 2.454983 3.624312 16 S 4.849687 3.792073 2.666703 3.009853 4.277812 17 O 4.594271 3.711345 2.991152 3.390473 4.352092 18 H 4.836529 4.246778 2.941690 2.167743 3.180848 19 H 4.050074 2.661213 2.168765 3.428534 4.593365 6 7 8 9 10 6 C 0.000000 7 H 4.832794 0.000000 8 H 2.159709 5.353169 0.000000 9 H 3.410222 3.478655 2.482218 0.000000 10 C 4.284852 1.103936 4.674585 2.747932 0.000000 11 C 3.801017 2.904047 5.386417 4.672345 2.850141 12 H 2.156680 4.956965 4.305688 4.981000 4.646828 13 H 1.088404 5.904345 2.485967 4.306803 5.373022 14 H 4.055885 4.007872 5.906798 5.552048 3.919496 15 O 4.763923 2.860465 6.070110 4.937881 2.662225 16 S 5.051261 2.440734 5.774592 4.132665 1.843291 17 O 4.872255 3.577263 5.385820 3.993730 2.650147 18 H 4.409460 2.665671 5.910498 5.039223 3.032729 19 H 4.839100 1.767358 4.739639 2.427319 1.102947 11 12 13 14 15 11 C 0.000000 12 H 2.734895 0.000000 13 H 4.675526 2.482218 0.000000 14 H 1.109109 2.442602 4.743778 0.000000 15 O 1.437530 3.928216 5.693867 2.005210 0.000000 16 S 2.739501 4.906090 6.073925 3.535585 1.677749 17 O 3.523302 5.016271 5.805067 4.116030 2.622828 18 H 1.109211 3.366538 5.281609 1.808895 2.042412 19 H 3.944951 5.550402 5.908648 5.000370 3.647934 16 17 18 19 16 S 0.000000 17 O 1.457950 0.000000 18 H 3.246513 4.311940 0.000000 19 H 2.448645 2.945893 4.112911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101402 0.8169875 0.6797328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4567205152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000527 -0.000158 -0.000236 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762562868928E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495293 0.000174319 0.000607931 2 6 0.000338469 0.000066374 0.000233213 3 6 0.000105365 -0.000203180 -0.000300288 4 6 -0.000051772 -0.000252755 -0.000488950 5 6 0.000090045 -0.000214196 -0.000291334 6 6 0.000308573 0.000083832 0.000305206 7 1 0.000021971 -0.000058329 -0.000017286 8 1 0.000039004 0.000053168 0.000097947 9 1 0.000035304 0.000016484 0.000036004 10 6 0.000104727 -0.000358872 -0.000321508 11 6 -0.000013915 -0.000094393 -0.000614431 12 1 -0.000001013 -0.000031555 -0.000041951 13 1 0.000026766 0.000017890 0.000049277 14 1 -0.000044704 -0.000113815 -0.000062352 15 8 -0.000353038 0.000135917 0.001018602 16 16 -0.000552507 -0.000015734 0.000384444 17 8 -0.000627438 0.000808396 -0.000378472 18 1 0.000065332 0.000016366 -0.000161548 19 1 0.000013537 -0.000029916 -0.000054506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018602 RMS 0.000300173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033980225 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.29125 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742097 -1.103994 -0.033822 2 6 0 1.531808 -1.401997 0.595212 3 6 0 0.523747 -0.429750 0.670368 4 6 0 0.734676 0.843182 0.102117 5 6 0 1.955754 1.135286 -0.518188 6 6 0 2.957501 0.164392 -0.584732 7 1 0 -0.997327 -0.133307 2.173422 8 1 0 3.519368 -1.864202 -0.101284 9 1 0 1.365782 -2.392622 1.013941 10 6 0 -0.804360 -0.728132 1.263444 11 6 0 -0.364038 1.862063 0.142659 12 1 0 2.121862 2.116334 -0.961374 13 1 0 3.902332 0.390976 -1.075214 14 1 0 -0.226807 2.674740 -0.599717 15 8 0 -1.657623 1.330759 -0.189076 16 16 0 -2.051328 -0.290645 -0.020681 17 8 0 -1.724773 -1.088211 -1.196665 18 1 0 -0.470250 2.304585 1.154435 19 1 0 -0.919739 -1.786367 1.552427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396170 0.000000 3 C 2.423131 1.402533 0.000000 4 C 2.799949 2.432980 1.409878 0.000000 5 C 2.422255 2.803069 2.431593 1.400405 0.000000 6 C 1.399537 2.424551 2.802042 2.423524 1.396625 7 H 4.449432 3.239883 2.158869 2.871178 4.192228 8 H 1.089319 2.156185 3.409815 3.889191 3.408170 9 H 2.156991 1.088226 2.163315 3.420547 3.891224 10 C 3.794934 2.521569 1.484803 2.487235 3.776873 11 C 4.298455 3.801727 2.513772 1.498978 2.519198 12 H 3.408161 3.892272 3.420395 2.162456 1.089249 13 H 2.159995 3.409467 3.890435 3.409493 2.157184 14 H 4.838746 4.597866 3.437195 2.184405 2.672104 15 O 5.030871 4.272650 2.931964 2.458784 3.633596 16 S 4.861958 3.801748 2.669815 3.010392 4.282230 17 O 4.615775 3.730229 2.995868 3.386149 4.353223 18 H 4.832136 4.249673 2.949397 2.166776 3.170240 19 H 4.048563 2.659715 2.168430 3.428559 4.592599 6 7 8 9 10 6 C 0.000000 7 H 4.830808 0.000000 8 H 2.159770 5.345167 0.000000 9 H 3.409934 3.468888 2.482113 0.000000 10 C 4.285318 1.104134 4.674159 2.746324 0.000000 11 C 3.800501 2.916600 5.387523 4.674800 2.856423 12 H 2.156439 4.961569 4.305513 4.980383 4.647965 13 H 1.088402 5.902132 2.486167 4.306631 5.373516 14 H 4.054860 4.021085 5.906289 5.551432 3.922305 15 O 4.776644 2.856725 6.084136 4.944876 2.660245 16 S 5.060986 2.439214 5.789234 4.143114 1.842634 17 O 4.885404 3.577500 5.413228 4.017436 2.651217 18 H 4.399387 2.694339 5.905308 5.045246 3.053012 19 H 4.837965 1.767559 4.737772 2.425102 1.103035 11 12 13 14 15 11 C 0.000000 12 H 2.731894 0.000000 13 H 4.674316 2.481913 0.000000 14 H 1.109233 2.441078 4.742517 0.000000 15 O 1.437252 3.936760 5.708024 2.005529 0.000000 16 S 2.740033 4.908561 6.084630 3.529542 1.676995 17 O 3.514187 5.012093 5.819542 4.093904 2.621290 18 H 1.109413 3.351288 5.268084 1.809234 2.040395 19 H 3.950607 5.549920 5.907427 5.001335 3.646064 16 17 18 19 16 S 0.000000 17 O 1.457974 0.000000 18 H 3.258208 4.314228 0.000000 19 H 2.447927 2.948391 4.134771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161055 0.8138620 0.6775975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3533512297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764159642874E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428781 0.000161621 0.000533620 2 6 0.000297564 0.000067564 0.000213449 3 6 0.000097856 -0.000181517 -0.000256235 4 6 -0.000044000 -0.000221326 -0.000417940 5 6 0.000082273 -0.000189811 -0.000250923 6 6 0.000260502 0.000078456 0.000263280 7 1 0.000018789 -0.000055410 -0.000017108 8 1 0.000030969 0.000049974 0.000085508 9 1 0.000030956 0.000016424 0.000032461 10 6 0.000090214 -0.000328091 -0.000290817 11 6 -0.000023893 -0.000082756 -0.000551321 12 1 -0.000000626 -0.000028678 -0.000036062 13 1 0.000021872 0.000016185 0.000041897 14 1 -0.000044598 -0.000111711 -0.000047755 15 8 -0.000261880 0.000121919 0.000905197 16 16 -0.000477140 -0.000010654 0.000326200 17 8 -0.000574850 0.000714066 -0.000323537 18 1 0.000055401 0.000009196 -0.000158544 19 1 0.000011810 -0.000025450 -0.000051370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905197 RMS 0.000264239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039430025 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.55698 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751061 -1.100654 -0.022781 2 6 0 1.538140 -1.401064 0.599848 3 6 0 0.525174 -0.432973 0.665164 4 6 0 0.733929 0.838545 0.093368 5 6 0 1.956803 1.132074 -0.523264 6 6 0 2.963470 0.165729 -0.579422 7 1 0 -0.993114 -0.145666 2.171552 8 1 0 3.532604 -1.857224 -0.080806 9 1 0 1.374171 -2.390392 1.022471 10 6 0 -0.802509 -0.735136 1.257363 11 6 0 -0.362804 1.859881 0.130961 12 1 0 2.120973 2.111568 -0.970672 13 1 0 3.909966 0.394340 -1.065729 14 1 0 -0.230509 2.661640 -0.624259 15 8 0 -1.663578 1.331720 -0.175520 16 16 0 -2.055138 -0.290525 -0.017858 17 8 0 -1.733717 -1.077527 -1.202375 18 1 0 -0.455477 2.316847 1.137854 19 1 0 -0.916604 -1.795182 1.540511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.423559 1.402699 0.000000 4 C 2.800501 2.432925 1.409713 0.000000 5 C 2.422066 2.802400 2.431316 1.400648 0.000000 6 C 1.399533 2.424270 2.802272 2.424083 1.396551 7 H 4.443641 3.233191 2.157997 2.875796 4.194839 8 H 1.089301 2.156215 3.410220 3.889742 3.408053 9 H 2.156803 1.088240 2.163320 3.420406 3.890569 10 C 3.794763 2.520798 1.484838 2.488373 3.777686 11 C 4.299367 3.803578 2.516160 1.499121 2.517597 12 H 3.407914 3.891633 3.420121 2.162558 1.089281 13 H 2.160049 3.409279 3.890663 3.409991 2.157166 14 H 4.838015 4.596968 3.436612 2.183759 2.670975 15 O 5.042698 4.280221 2.934540 2.462430 3.642519 16 S 4.874000 3.811364 2.672979 3.010991 4.286595 17 O 4.637371 3.749364 3.000956 3.382242 4.354707 18 H 4.827865 4.252861 2.957470 2.165876 3.159446 19 H 4.046976 2.658184 2.168080 3.428557 4.591783 6 7 8 9 10 6 C 0.000000 7 H 4.829015 0.000000 8 H 2.159832 5.337104 0.000000 9 H 3.409646 3.458789 2.481999 0.000000 10 C 4.285783 1.104331 4.673648 2.744628 0.000000 11 C 3.799855 2.929765 5.388500 4.677253 2.862907 12 H 2.156192 4.966510 4.305331 4.979756 4.649152 13 H 1.088399 5.900152 2.486367 4.306457 5.374002 14 H 4.053774 4.034736 5.905633 5.550653 3.925020 15 O 4.788762 2.853233 6.097429 4.951486 2.658287 16 S 5.070498 2.437702 5.803565 4.153538 1.841995 17 O 4.898706 3.577742 5.440587 4.041351 2.652300 18 H 4.389254 2.724254 5.900238 5.051636 3.073974 19 H 4.836762 1.767759 4.735818 2.422868 1.103127 11 12 13 14 15 11 C 0.000000 12 H 2.728753 0.000000 13 H 4.672948 2.481613 0.000000 14 H 1.109359 2.439682 4.741211 0.000000 15 O 1.436975 3.945029 5.721498 2.005927 0.000000 16 S 2.740509 4.910989 6.095043 3.523106 1.676262 17 O 3.505075 5.008258 5.834058 4.071268 2.619889 18 H 1.109613 3.335584 5.254418 1.809568 2.038366 19 H 3.956389 5.549380 5.906122 5.002022 3.644208 16 17 18 19 16 S 0.000000 17 O 1.458000 0.000000 18 H 3.270012 4.316520 0.000000 19 H 2.447195 2.950615 4.157350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219910 0.8107955 0.6754966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2509388304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765563579093E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366405 0.000146913 0.000462916 2 6 0.000256880 0.000066300 0.000189917 3 6 0.000089217 -0.000160817 -0.000217738 4 6 -0.000037567 -0.000191060 -0.000354699 5 6 0.000075961 -0.000166502 -0.000211924 6 6 0.000218399 0.000073009 0.000227626 7 1 0.000016083 -0.000051970 -0.000017022 8 1 0.000023670 0.000046335 0.000073744 9 1 0.000026524 0.000015908 0.000028477 10 6 0.000077001 -0.000295657 -0.000259550 11 6 -0.000034657 -0.000070737 -0.000494377 12 1 -0.000000044 -0.000025738 -0.000030367 13 1 0.000017627 0.000014585 0.000035821 14 1 -0.000044839 -0.000110706 -0.000033338 15 8 -0.000182935 0.000110491 0.000800867 16 16 -0.000407966 -0.000008952 0.000275979 17 8 -0.000516084 0.000627443 -0.000271660 18 1 0.000046084 0.000001936 -0.000156960 19 1 0.000010240 -0.000020783 -0.000047709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800867 RMS 0.000230985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 43 Maximum DWI gradient std dev = 0.046587363 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.82271 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.759812 -1.097228 -0.011867 2 6 0 1.544398 -1.400043 0.604526 3 6 0 0.526601 -0.436162 0.660098 4 6 0 0.733236 0.833949 0.084845 5 6 0 1.957889 1.128939 -0.528126 6 6 0 2.969295 0.167143 -0.574165 7 1 0 -0.989076 -0.158543 2.169709 8 1 0 3.545469 -1.850153 -0.060665 9 1 0 1.382466 -2.388058 1.031028 10 6 0 -0.800705 -0.742323 1.251181 11 6 0 -0.361611 1.857640 0.118915 12 1 0 2.120173 2.106898 -0.979640 13 1 0 3.917360 0.397762 -1.056447 14 1 0 -0.234523 2.647813 -0.649485 15 8 0 -1.669123 1.332583 -0.161851 16 16 0 -2.058877 -0.290387 -0.015066 17 8 0 -1.742813 -1.066861 -1.207981 18 1 0 -0.440809 2.329611 1.120241 19 1 0 -0.913492 -1.804244 1.528132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396019 0.000000 3 C 2.424000 1.402877 0.000000 4 C 2.801037 2.432853 1.409538 0.000000 5 C 2.421864 2.801719 2.431051 1.400903 0.000000 6 C 1.399534 2.423988 2.802523 2.424641 1.396465 7 H 4.437856 3.226393 2.157145 2.880635 4.197682 8 H 1.089281 2.156239 3.410636 3.890274 3.407921 9 H 2.156607 1.088255 2.163328 3.420247 3.889903 10 C 3.794539 2.519973 1.484875 2.489568 3.778545 11 C 4.300190 3.805415 2.518597 1.499265 2.515899 12 H 3.407660 3.890981 3.419849 2.162666 1.089313 13 H 2.160107 3.409088 3.890913 3.410491 2.157143 14 H 4.837141 4.595894 3.435873 2.183095 2.669902 15 O 5.053904 4.287341 2.936880 2.465933 3.651143 16 S 4.885773 3.820841 2.676153 3.011646 4.290936 17 O 4.658889 3.768547 3.006283 3.378653 4.356482 18 H 4.823782 4.256445 2.965993 2.165048 3.148409 19 H 4.045322 2.656624 2.167718 3.428536 4.590926 6 7 8 9 10 6 C 0.000000 7 H 4.827382 0.000000 8 H 2.159894 5.328998 0.000000 9 H 3.409358 3.448412 2.481878 0.000000 10 C 4.286247 1.104525 4.673056 2.742835 0.000000 11 C 3.799088 2.943546 5.389365 4.679712 2.869606 12 H 2.155938 4.971725 4.305140 4.979119 4.650393 13 H 1.088397 5.898362 2.486565 4.306278 5.374484 14 H 4.052635 4.048807 5.904808 5.549664 3.927610 15 O 4.800331 2.849928 6.109993 4.957653 2.656322 16 S 5.079807 2.436206 5.817530 4.163818 1.841366 17 O 4.912072 3.577981 5.467706 4.065229 2.653370 18 H 4.379051 2.755519 5.895369 5.058526 3.095715 19 H 4.835500 1.767956 4.733785 2.420614 1.103222 11 12 13 14 15 11 C 0.000000 12 H 2.725473 0.000000 13 H 4.671435 2.481314 0.000000 14 H 1.109487 2.438481 4.739882 0.000000 15 O 1.436699 3.953114 5.734368 2.006413 0.000000 16 S 2.740928 4.913435 6.105197 3.516216 1.675556 17 O 3.495866 5.004752 5.848558 4.047920 2.618616 18 H 1.109812 3.319297 5.240577 1.809899 2.036315 19 H 3.962305 5.548791 5.904745 5.002382 3.642349 16 17 18 19 16 S 0.000000 17 O 1.458031 0.000000 18 H 3.281989 4.318778 0.000000 19 H 2.446453 2.952596 4.180737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278084 0.8078017 0.6734345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1502997923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766788636396E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308575 0.000130769 0.000396651 2 6 0.000217628 0.000063112 0.000164378 3 6 0.000079809 -0.000141094 -0.000184128 4 6 -0.000032424 -0.000162080 -0.000298592 5 6 0.000070594 -0.000144467 -0.000175103 6 6 0.000181541 0.000067645 0.000197070 7 1 0.000013778 -0.000048145 -0.000016985 8 1 0.000017181 0.000042335 0.000062773 9 1 0.000022179 0.000015003 0.000024319 10 6 0.000065042 -0.000262572 -0.000228451 11 6 -0.000046175 -0.000058399 -0.000442909 12 1 0.000000631 -0.000022770 -0.000024996 13 1 0.000013924 0.000013085 0.000030803 14 1 -0.000045503 -0.000111055 -0.000018675 15 8 -0.000114093 0.000101893 0.000705931 16 16 -0.000344906 -0.000009584 0.000232353 17 8 -0.000453892 0.000548116 -0.000223651 18 1 0.000037304 -0.000005699 -0.000157105 19 1 0.000008806 -0.000016094 -0.000043684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705931 RMS 0.000200507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056134949 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.08844 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768307 -1.093758 -0.001134 2 6 0 1.550519 -1.398963 0.609167 3 6 0 0.528006 -0.439304 0.655151 4 6 0 0.732590 0.829410 0.076541 5 6 0 1.959037 1.125905 -0.532715 6 6 0 2.974990 0.168632 -0.568910 7 1 0 -0.985193 -0.171846 2.167895 8 1 0 3.557893 -1.843062 -0.040967 9 1 0 1.390562 -2.385668 1.039469 10 6 0 -0.798952 -0.749650 1.244934 11 6 0 -0.360482 1.855341 0.106421 12 1 0 2.119525 2.102368 -0.988166 13 1 0 3.924556 0.401249 -1.047257 14 1 0 -0.238919 2.633118 -0.675591 15 8 0 -1.674292 1.333347 -0.148016 16 16 0 -2.062539 -0.290249 -0.012291 17 8 0 -1.751941 -1.056202 -1.213460 18 1 0 -0.426235 2.343012 1.101396 19 1 0 -0.910402 -1.813487 1.515388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395932 0.000000 3 C 2.424452 1.403066 0.000000 4 C 2.801562 2.432764 1.409353 0.000000 5 C 2.421652 2.801024 2.430792 1.401169 0.000000 6 C 1.399540 2.423702 2.802791 2.425199 1.396367 7 H 4.432084 3.219517 2.156316 2.885663 4.200707 8 H 1.089261 2.156258 3.411060 3.890790 3.407774 9 H 2.156403 1.088271 2.163340 3.420071 3.889225 10 C 3.794263 2.519091 1.484916 2.490822 3.779450 11 C 4.300938 3.807253 2.521093 1.499411 2.514108 12 H 3.407399 3.890316 3.419578 2.162779 1.089345 13 H 2.160169 3.408893 3.891179 3.410996 2.157116 14 H 4.836104 4.594602 3.434941 2.182406 2.668916 15 O 5.064494 4.293979 2.938960 2.469304 3.659523 16 S 4.897227 3.830098 2.679295 3.012354 4.295277 17 O 4.680148 3.787571 3.011715 3.375282 4.358481 18 H 4.819965 4.260543 2.975062 2.164300 3.137067 19 H 4.043606 2.655033 2.167350 3.428499 4.590036 6 7 8 9 10 6 C 0.000000 7 H 4.825875 0.000000 8 H 2.159956 5.320871 0.000000 9 H 3.409068 3.437814 2.481751 0.000000 10 C 4.286713 1.104717 4.672386 2.740938 0.000000 11 C 3.798214 2.957943 5.390136 4.682189 2.876534 12 H 2.155675 4.977152 4.304940 4.978470 4.651693 13 H 1.088395 5.896718 2.486764 4.306096 5.374964 14 H 4.051454 4.063269 5.903788 5.548410 3.930035 15 O 4.811396 2.846736 6.121830 4.963318 2.654319 16 S 5.088919 2.434729 5.831064 4.173834 1.840739 17 O 4.925396 3.578205 5.494381 4.088825 2.654405 18 H 4.368774 2.788255 5.890797 5.066064 3.118346 19 H 4.834187 1.768147 4.731678 2.418331 1.103320 11 12 13 14 15 11 C 0.000000 12 H 2.722053 0.000000 13 H 4.669787 2.481016 0.000000 14 H 1.109620 2.437551 4.738555 0.000000 15 O 1.436424 3.961097 5.746699 2.006997 0.000000 16 S 2.741286 4.915954 6.115116 3.508793 1.674879 17 O 3.486449 5.001556 5.862969 4.023632 2.617469 18 H 1.110010 3.302283 5.226523 1.810230 2.034233 19 H 3.968362 5.548167 5.903307 5.002357 3.640468 16 17 18 19 16 S 0.000000 17 O 1.458068 0.000000 18 H 3.294215 4.320961 0.000000 19 H 2.445706 2.954366 4.205032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335650 0.8048958 0.6714177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0523197266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 0.000065 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767849429063E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255869 0.000113967 0.000335602 2 6 0.000180823 0.000058559 0.000138552 3 6 0.000070069 -0.000122594 -0.000154798 4 6 -0.000028475 -0.000134477 -0.000249187 5 6 0.000065523 -0.000123921 -0.000141196 6 6 0.000149405 0.000062329 0.000170618 7 1 0.000011812 -0.000044088 -0.000016950 8 1 0.000011585 0.000038081 0.000052718 9 1 0.000018083 0.000013794 0.000020231 10 6 0.000054318 -0.000229867 -0.000198257 11 6 -0.000058401 -0.000045895 -0.000396235 12 1 0.000001298 -0.000019823 -0.000020075 13 1 0.000010682 0.000011684 0.000026624 14 1 -0.000046629 -0.000112963 -0.000003313 15 8 -0.000053449 0.000096250 0.000620234 16 16 -0.000287994 -0.000011640 0.000194306 17 8 -0.000390972 0.000476208 -0.000180191 18 1 0.000028960 -0.000014040 -0.000159222 19 1 0.000007492 -0.000011563 -0.000039461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620234 RMS 0.000173005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069077710 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.35417 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.776500 -1.090285 0.009359 2 6 0 1.556444 -1.397852 0.613695 3 6 0 0.529365 -0.442383 0.650310 4 6 0 0.731982 0.824946 0.068453 5 6 0 1.960265 1.122995 -0.536972 6 6 0 2.980558 0.170192 -0.563617 7 1 0 -0.981450 -0.185478 2.166117 8 1 0 3.569803 -1.836033 -0.021825 9 1 0 1.398361 -2.383273 1.047663 10 6 0 -0.797256 -0.757072 1.238663 11 6 0 -0.359446 1.852981 0.093380 12 1 0 2.119079 2.098025 -0.996139 13 1 0 3.931587 0.404803 -1.038066 14 1 0 -0.243773 2.617396 -0.702767 15 8 0 -1.679113 1.334010 -0.133960 16 16 0 -2.066112 -0.290127 -0.009518 17 8 0 -1.760972 -1.045535 -1.218794 18 1 0 -0.411755 2.357183 1.081108 19 1 0 -0.907336 -1.822843 1.502384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395835 0.000000 3 C 2.424914 1.403265 0.000000 4 C 2.802080 2.432664 1.409160 0.000000 5 C 2.421430 2.800317 2.430539 1.401446 0.000000 6 C 1.399551 2.423412 2.803072 2.425759 1.396259 7 H 4.426338 3.212596 2.155513 2.890848 4.203865 8 H 1.089240 2.156271 3.411494 3.891296 3.407614 9 H 2.156191 1.088289 2.163353 3.419880 3.888537 10 C 3.793935 2.518151 1.484962 2.492136 3.780403 11 C 4.301631 3.809104 2.523658 1.499565 2.512227 12 H 3.407132 3.889638 3.419306 2.162897 1.089376 13 H 2.160234 3.408692 3.891458 3.411506 2.157082 14 H 4.834880 4.593046 3.433774 2.181687 2.668053 15 O 5.074468 4.300103 2.940753 2.472548 3.667699 16 S 4.908309 3.839058 2.682361 3.013104 4.299632 17 O 4.700959 3.806231 3.017116 3.372021 4.360621 18 H 4.816498 4.265275 2.984772 2.163645 3.125361 19 H 4.041832 2.653412 2.166982 3.428455 4.589125 6 7 8 9 10 6 C 0.000000 7 H 4.824464 0.000000 8 H 2.160020 5.312752 0.000000 9 H 3.408776 3.427061 2.481620 0.000000 10 C 4.287179 1.104907 4.671636 2.738931 0.000000 11 C 3.797242 2.972952 5.390834 4.684697 2.883700 12 H 2.155402 4.982723 4.304730 4.977810 4.653056 13 H 1.088393 5.895180 2.486961 4.305910 5.375444 14 H 4.050244 4.078084 5.902548 5.546828 3.932242 15 O 4.821992 2.843578 6.132933 4.968427 2.652243 16 S 5.097823 2.433276 5.844101 4.183475 1.840106 17 O 4.938558 3.578405 5.520398 4.111904 2.655383 18 H 4.358421 2.822574 5.886623 5.074403 3.141977 19 H 4.832832 1.768332 4.729499 2.416007 1.103419 11 12 13 14 15 11 C 0.000000 12 H 2.718490 0.000000 13 H 4.668014 2.480715 0.000000 14 H 1.109757 2.436982 4.737259 0.000000 15 O 1.436152 3.969046 5.758540 2.007690 0.000000 16 S 2.741570 4.918589 6.124805 3.500744 1.674239 17 O 3.476704 4.998634 5.877191 3.998155 2.616449 18 H 1.110209 3.284393 5.212227 1.810563 2.032110 19 H 3.974563 5.547523 5.901819 5.001873 3.638541 16 17 18 19 16 S 0.000000 17 O 1.458116 0.000000 18 H 3.306753 4.323012 0.000000 19 H 2.444960 2.955963 4.230330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392638 0.8020947 0.6694549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9579756997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768761519253E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208828 0.000097279 0.000280588 2 6 0.000147479 0.000053166 0.000113972 3 6 0.000060395 -0.000105506 -0.000129299 4 6 -0.000025709 -0.000108447 -0.000206136 5 6 0.000060337 -0.000105163 -0.000110951 6 6 0.000121579 0.000057154 0.000147463 7 1 0.000010137 -0.000039965 -0.000016876 8 1 0.000006957 0.000033702 0.000043702 9 1 0.000014381 0.000012386 0.000016424 10 6 0.000044841 -0.000198600 -0.000169705 11 6 -0.000071170 -0.000033436 -0.000353715 12 1 0.000001862 -0.000016969 -0.000015725 13 1 0.000007839 0.000010370 0.000023103 14 1 -0.000048212 -0.000116552 0.000013154 15 8 0.000000574 0.000093595 0.000543397 16 16 -0.000237425 -0.000014285 0.000161175 17 8 -0.000329937 0.000412032 -0.000141907 18 1 0.000020949 -0.000023398 -0.000163452 19 1 0.000006296 -0.000007363 -0.000035213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543397 RMS 0.000148770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086655883 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 10.61989 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784344 -1.086852 0.019557 2 6 0 1.562117 -1.396735 0.618052 3 6 0 0.530657 -0.445384 0.645573 4 6 0 0.731401 0.820575 0.060585 5 6 0 1.961582 1.120232 -0.540849 6 6 0 2.985993 0.171819 -0.558260 7 1 0 -0.977841 -0.199337 2.164384 8 1 0 3.581132 -1.829144 -0.003348 9 1 0 1.405781 -2.380915 1.055502 10 6 0 -0.795624 -0.764544 1.232412 11 6 0 -0.358539 1.850550 0.079710 12 1 0 2.118871 2.093911 -1.003467 13 1 0 3.938462 0.408421 -1.028811 14 1 0 -0.249167 2.600486 -0.731161 15 8 0 -1.683600 1.334574 -0.119636 16 16 0 -2.069584 -0.290038 -0.006739 17 8 0 -1.769777 -1.034844 -1.223972 18 1 0 -0.397389 2.372228 1.059171 19 1 0 -0.904299 -1.832243 1.489234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395730 0.000000 3 C 2.425383 1.403473 0.000000 4 C 2.802594 2.432555 1.408958 0.000000 5 C 2.421200 2.799597 2.430287 1.401735 0.000000 6 C 1.399567 2.423117 2.803360 2.426322 1.396140 7 H 4.420634 3.205666 2.154737 2.896153 4.207107 8 H 1.089217 2.156279 3.411933 3.891795 3.407443 9 H 2.155972 1.088308 2.163369 3.419677 3.887838 10 C 3.793556 2.517151 1.485013 2.493509 3.781404 11 C 4.302285 3.810983 2.526299 1.499727 2.510262 12 H 3.406859 3.888947 3.419032 2.163022 1.089407 13 H 2.160302 3.408484 3.891745 3.412022 2.157044 14 H 4.833449 4.591177 3.432324 2.180931 2.667354 15 O 5.083817 4.305683 2.942232 2.475662 3.675692 16 S 4.918965 3.847648 2.685311 3.013886 4.304002 17 O 4.721132 3.824335 3.022360 3.368763 4.362803 18 H 4.813466 4.270754 2.995208 2.163092 3.113246 19 H 4.040006 2.651761 2.166620 3.428411 4.588204 6 7 8 9 10 6 C 0.000000 7 H 4.823124 0.000000 8 H 2.160086 5.304674 0.000000 9 H 3.408482 3.416220 2.481485 0.000000 10 C 4.287646 1.105095 4.670810 2.736812 0.000000 11 C 3.796187 2.988551 5.391480 4.687248 2.891103 12 H 2.155121 4.988376 4.304510 4.977140 4.654482 13 H 1.088392 5.893717 2.487158 4.305721 5.375923 14 H 4.049021 4.093185 5.901061 5.544852 3.934166 15 O 4.832130 2.840375 6.143292 4.972935 2.650062 16 S 5.106500 2.431852 5.856573 4.192647 1.839463 17 O 4.951420 3.578575 5.545545 4.134257 2.656287 18 H 4.348006 2.858561 5.882950 5.083681 3.166693 19 H 4.831446 1.768508 4.727251 2.413635 1.103517 11 12 13 14 15 11 C 0.000000 12 H 2.714785 0.000000 13 H 4.666130 2.480409 0.000000 14 H 1.109900 2.436877 4.736030 0.000000 15 O 1.435882 3.977001 5.769916 2.008506 0.000000 16 S 2.741763 4.921365 6.134256 3.491968 1.673647 17 O 3.466508 4.995930 5.891104 3.971240 2.615555 18 H 1.110406 3.265501 5.197673 1.810900 2.029939 19 H 3.980902 5.546874 5.900294 5.000845 3.636551 16 17 18 19 16 S 0.000000 17 O 1.458176 0.000000 18 H 3.319648 4.324851 0.000000 19 H 2.444222 2.957429 4.256700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449027 0.7994155 0.6675573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8683158642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769541546928E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167997 0.000081502 0.000232350 2 6 0.000118399 0.000047456 0.000091887 3 6 0.000051147 -0.000090052 -0.000107313 4 6 -0.000024058 -0.000084261 -0.000169233 5 6 0.000054758 -0.000088444 -0.000084960 6 6 0.000097796 0.000052144 0.000127042 7 1 0.000008715 -0.000035939 -0.000016725 8 1 0.000003334 0.000029364 0.000035837 9 1 0.000011186 0.000010888 0.000013070 10 6 0.000036650 -0.000169767 -0.000143536 11 6 -0.000084224 -0.000021229 -0.000314970 12 1 0.000002256 -0.000014296 -0.000012021 13 1 0.000005381 0.000009147 0.000020095 14 1 -0.000050183 -0.000121763 0.000030993 15 8 0.000049208 0.000093884 0.000475021 16 16 -0.000193537 -0.000016873 0.000132630 17 8 -0.000273230 0.000355911 -0.000109303 18 1 0.000013186 -0.000034022 -0.000169739 19 1 0.000005218 -0.000003649 -0.000031126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475021 RMS 0.000128154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110199224 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 10.88561 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.791801 -1.083497 0.029409 2 6 0 1.567498 -1.395635 0.622196 3 6 0 0.531864 -0.448297 0.640949 4 6 0 0.730836 0.816315 0.052949 5 6 0 1.962982 1.117634 -0.544310 6 6 0 2.991279 0.173503 -0.552831 7 1 0 -0.974364 -0.213327 2.162707 8 1 0 3.591827 -1.822466 0.014367 9 1 0 1.412765 -2.378632 1.062915 10 6 0 -0.794064 -0.772022 1.226227 11 6 0 -0.357797 1.848028 0.065357 12 1 0 2.118911 2.090061 -1.010084 13 1 0 3.945174 0.412094 -1.019470 14 1 0 -0.255179 2.582240 -0.760846 15 8 0 -1.687757 1.335040 -0.105015 16 16 0 -2.072940 -0.289995 -0.003950 17 8 0 -1.778233 -1.024107 -1.228990 18 1 0 -0.383180 2.388194 1.035414 19 1 0 -0.901302 -1.841627 1.476046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395616 0.000000 3 C 2.425855 1.403687 0.000000 4 C 2.803108 2.432440 1.408750 0.000000 5 C 2.420965 2.798869 2.430037 1.402033 0.000000 6 C 1.399587 2.422815 2.803652 2.426886 1.396012 7 H 4.414992 3.198764 2.153992 2.901542 4.210393 8 H 1.089193 2.156281 3.412377 3.892289 3.407263 9 H 2.155748 1.088328 2.163385 3.419465 3.887131 10 C 3.793128 2.516093 1.485071 2.494938 3.782448 11 C 4.302917 3.812896 2.529014 1.499903 2.508223 12 H 3.406581 3.888248 3.418755 2.163151 1.089437 13 H 2.160372 3.408268 3.892036 3.412542 2.156999 14 H 4.831792 4.588948 3.430542 2.180133 2.666870 15 O 5.092527 4.310697 2.943378 2.478633 3.683496 16 S 4.929144 3.855812 2.688114 3.014684 4.308373 17 O 4.740496 3.841723 3.027338 3.365405 4.364921 18 H 4.810945 4.277061 3.006425 2.162654 3.100698 19 H 4.038134 2.650083 2.166269 3.428372 4.587286 6 7 8 9 10 6 C 0.000000 7 H 4.821837 0.000000 8 H 2.160154 5.296677 0.000000 9 H 3.408186 3.405360 2.481347 0.000000 10 C 4.288110 1.105280 4.669912 2.734586 0.000000 11 C 3.795062 3.004699 5.392092 4.689847 2.898726 12 H 2.154832 4.994052 4.304282 4.976463 4.655968 13 H 1.088390 5.892305 2.487354 4.305528 5.376399 14 H 4.047810 4.108477 5.899308 5.542417 3.935725 15 O 4.841806 2.837064 6.152894 4.976812 2.647754 16 S 5.114920 2.430463 5.868422 4.201279 1.838806 17 O 4.963840 3.578712 5.569636 4.155723 2.657108 18 H 4.337551 2.896238 5.879870 5.093996 3.192523 19 H 4.830039 1.768673 4.724942 2.411215 1.103614 11 12 13 14 15 11 C 0.000000 12 H 2.710947 0.000000 13 H 4.664152 2.480100 0.000000 14 H 1.110049 2.437348 4.734911 0.000000 15 O 1.435611 3.984964 5.780828 2.009453 0.000000 16 S 2.741836 4.924286 6.143443 3.482367 1.673117 17 O 3.455739 4.993365 5.904571 3.942663 2.614781 18 H 1.110601 3.245521 5.182872 1.811240 2.027716 19 H 3.987355 5.546233 5.898744 4.999176 3.634485 16 17 18 19 16 S 0.000000 17 O 1.458251 0.000000 18 H 3.332906 4.326372 0.000000 19 H 2.443499 2.958812 4.284156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504759 0.7968739 0.6657376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7843748595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000420 -0.000204 -0.000435 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770207135244E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133740 0.000067352 0.000191431 2 6 0.000094116 0.000041886 0.000073175 3 6 0.000042650 -0.000076420 -0.000088663 4 6 -0.000023439 -0.000062234 -0.000138339 5 6 0.000048800 -0.000073975 -0.000063566 6 6 0.000077888 0.000047399 0.000109090 7 1 0.000007511 -0.000032171 -0.000016484 8 1 0.000000699 0.000025252 0.000029202 9 1 0.000008567 0.000009419 0.000010280 10 6 0.000029755 -0.000144231 -0.000120479 11 6 -0.000097099 -0.000009542 -0.000279907 12 1 0.000002449 -0.000011893 -0.000009002 13 1 0.000003314 0.000008022 0.000017508 14 1 -0.000052391 -0.000128307 0.000050191 15 8 0.000093075 0.000096728 0.000414753 16 16 -0.000156452 -0.000019019 0.000108259 17 8 -0.000223085 0.000308243 -0.000082296 18 1 0.000005633 -0.000045981 -0.000177755 19 1 0.000004270 -0.000000528 -0.000027398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414753 RMS 0.000111483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140646572 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 11.15132 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.798847 -1.080246 0.038882 2 6 0 1.572565 -1.394564 0.626114 3 6 0 0.532976 -0.451112 0.636451 4 6 0 0.730277 0.812175 0.045561 5 6 0 1.964450 1.115213 -0.547346 6 6 0 2.996394 0.175234 -0.547342 7 1 0 -0.971024 -0.227368 2.161096 8 1 0 3.601859 -1.816047 0.031258 9 1 0 1.419289 -2.376443 1.069877 10 6 0 -0.792584 -0.779474 1.220145 11 6 0 -0.357255 1.845388 0.050310 12 1 0 2.119184 2.086495 -1.015967 13 1 0 3.951699 0.415806 -1.010059 14 1 0 -0.261874 2.562544 -0.791791 15 8 0 -1.691574 1.335415 -0.090096 16 16 0 -2.076169 -0.290004 -0.001151 17 8 0 -1.786245 -1.013302 -1.233849 18 1 0 -0.369197 2.405046 1.009736 19 1 0 -0.898356 -1.850945 1.462906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395495 0.000000 3 C 2.426329 1.403907 0.000000 4 C 2.803620 2.432322 1.408536 0.000000 5 C 2.420728 2.798136 2.429788 1.402338 0.000000 6 C 1.399611 2.422510 2.803945 2.427450 1.395877 7 H 4.409436 3.191921 2.153281 2.906986 4.213691 8 H 1.089169 2.156278 3.412822 3.892780 3.407078 9 H 2.155519 1.088350 2.163403 3.419247 3.886422 10 C 3.792655 2.514983 1.485136 2.496418 3.783530 11 C 4.303539 3.814846 2.531795 1.500093 2.506125 12 H 3.406302 3.887544 3.418478 2.163284 1.089466 13 H 2.160443 3.408046 3.892327 3.413063 2.156950 14 H 4.829902 4.586320 3.428379 2.179292 2.666653 15 O 5.100582 4.315131 2.944176 2.481441 3.691081 16 S 4.938813 3.863519 2.690748 3.015480 4.312721 17 O 4.758928 3.858294 3.031974 3.361865 4.366872 18 H 4.808984 4.284233 3.018426 2.162340 3.087731 19 H 4.036228 2.648387 2.165934 3.428341 4.586378 6 7 8 9 10 6 C 0.000000 7 H 4.820594 0.000000 8 H 2.160223 5.288796 0.000000 9 H 3.407889 3.394537 2.481206 0.000000 10 C 4.288570 1.105464 4.668947 2.732266 0.000000 11 C 3.793886 3.021332 5.392686 4.692493 2.906532 12 H 2.154536 4.999708 4.304049 4.975783 4.657507 13 H 1.088388 5.890933 2.487548 4.305332 5.376869 14 H 4.046643 4.123839 5.897279 5.539469 3.936829 15 O 4.850994 2.833611 6.161727 4.980050 2.645311 16 S 5.123053 2.429111 5.879614 4.209342 1.838133 17 O 4.975695 3.578817 5.592545 4.176213 2.657842 18 H 4.327096 2.935546 5.877443 5.105384 3.219425 19 H 4.828620 1.768828 4.722580 2.408754 1.103708 11 12 13 14 15 11 C 0.000000 12 H 2.706997 0.000000 13 H 4.662100 2.479787 0.000000 14 H 1.110201 2.438507 4.733954 0.000000 15 O 1.435337 3.992899 5.791247 2.010539 0.000000 16 S 2.741753 4.927331 6.152337 3.471860 1.672666 17 O 3.444298 4.990850 5.917468 3.912263 2.614117 18 H 1.110791 3.224437 5.167861 1.811581 2.025443 19 H 3.993883 5.545610 5.897181 4.996765 3.632342 16 17 18 19 16 S 0.000000 17 O 1.458342 0.000000 18 H 3.346482 4.327448 0.000000 19 H 2.442795 2.960149 4.312637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559765 0.7944812 0.6640074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7070317486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.770776545708E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106220 0.000055470 0.000157998 2 6 0.000074694 0.000036854 0.000058278 3 6 0.000035235 -0.000064922 -0.000073265 4 6 -0.000023646 -0.000042582 -0.000113366 5 6 0.000042644 -0.000061833 -0.000046739 6 6 0.000061801 0.000042991 0.000093658 7 1 0.000006536 -0.000028822 -0.000016205 8 1 -0.000001039 0.000021543 0.000023816 9 1 0.000006530 0.000008086 0.000008078 10 6 0.000024162 -0.000122686 -0.000101039 11 6 -0.000109139 0.000001241 -0.000248754 12 1 0.000002451 -0.000009830 -0.000006658 13 1 0.000001648 0.000007014 0.000015300 14 1 -0.000054590 -0.000135601 0.000070343 15 8 0.000132172 0.000101488 0.000362298 16 16 -0.000126339 -0.000020321 0.000088075 17 8 -0.000181126 0.000269004 -0.000060833 18 1 -0.000001680 -0.000059061 -0.000186858 19 1 0.000003467 0.000001967 -0.000024128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362298 RMS 0.000098918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177775056 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 11.41703 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.805483 -1.077107 0.047966 2 6 0 1.577322 -1.393529 0.629816 3 6 0 0.533991 -0.453829 0.632095 4 6 0 0.729717 0.808160 0.038430 5 6 0 1.965959 1.112971 -0.549969 6 6 0 3.001320 0.177002 -0.541816 7 1 0 -0.967821 -0.241410 2.159557 8 1 0 3.611241 -1.809903 0.047313 9 1 0 1.425368 -2.374357 1.076405 10 6 0 -0.791187 -0.786876 1.214188 11 6 0 -0.356945 1.842592 0.034609 12 1 0 2.119651 2.083217 -1.021138 13 1 0 3.958011 0.419544 -1.000620 14 1 0 -0.269290 2.541345 -0.823847 15 8 0 -1.695026 1.335708 -0.074914 16 16 0 -2.079269 -0.290062 0.001656 17 8 0 -1.793772 -1.002409 -1.238559 18 1 0 -0.355526 2.422660 0.982122 19 1 0 -0.895473 -1.860166 1.449867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395368 0.000000 3 C 2.426801 1.404130 0.000000 4 C 2.804127 2.432202 1.408319 0.000000 5 C 2.420490 2.797405 2.429541 1.402646 0.000000 6 C 1.399638 2.422201 2.804234 2.428009 1.395735 7 H 4.403979 3.185159 2.152603 2.912458 4.216982 8 H 1.089144 2.156270 3.413265 3.893265 3.406889 9 H 2.155287 1.088372 2.163421 3.419026 3.885716 10 C 3.792143 2.513833 1.485210 2.497938 3.784643 11 C 4.304158 3.816824 2.534622 1.500300 2.503989 12 H 3.406024 3.886841 3.418202 2.163417 1.089495 13 H 2.160513 3.407819 3.892615 3.413580 2.156896 14 H 4.827783 4.583268 3.425798 2.178409 2.666758 15 O 5.107971 4.318987 2.944626 2.484056 3.698392 16 S 4.947968 3.870773 2.693213 3.016263 4.317019 17 O 4.776388 3.874026 3.036242 3.358103 4.368589 18 H 4.807598 4.292240 3.031163 2.162156 3.074391 19 H 4.034301 2.646686 2.165618 3.428318 4.585486 6 7 8 9 10 6 C 0.000000 7 H 4.819394 0.000000 8 H 2.160294 5.281056 0.000000 9 H 3.407594 3.383790 2.481064 0.000000 10 C 4.289024 1.105647 4.667929 2.729872 0.000000 11 C 3.792677 3.038361 5.393272 4.695172 2.914460 12 H 2.154238 5.005317 4.303813 4.975106 4.659088 13 H 1.088387 5.889601 2.487739 4.305135 5.377333 14 H 4.045559 4.139126 5.894981 5.535968 3.937387 15 O 4.859657 2.830016 6.169788 4.982668 2.642740 16 S 5.130876 2.427801 5.890153 4.216853 1.837447 17 O 4.986920 3.578898 5.614239 4.195732 2.658496 18 H 4.316686 2.976328 5.875687 5.117797 3.247272 19 H 4.827199 1.768973 4.720186 2.406277 1.103799 11 12 13 14 15 11 C 0.000000 12 H 2.702968 0.000000 13 H 4.660001 2.479475 0.000000 14 H 1.110354 2.440460 4.733219 0.000000 15 O 1.435057 4.000735 5.801131 2.011762 0.000000 16 S 2.741477 4.930465 6.160913 3.460396 1.672314 17 O 3.432122 4.988311 5.929720 3.879977 2.613544 18 H 1.110973 3.202308 5.152703 1.811918 2.023129 19 H 4.000423 5.545008 5.895614 4.993514 3.630132 16 17 18 19 16 S 0.000000 17 O 1.458451 0.000000 18 H 3.360277 4.327941 0.000000 19 H 2.442113 2.961473 4.341996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614015 0.7922405 0.6623741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6368030804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771268108914E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085056 0.000046028 0.000131954 2 6 0.000060071 0.000032545 0.000047031 3 6 0.000029023 -0.000055492 -0.000061085 4 6 -0.000024527 -0.000025729 -0.000093992 5 6 0.000036894 -0.000052014 -0.000034092 6 6 0.000049333 0.000039281 0.000080891 7 1 0.000005773 -0.000026011 -0.000015939 8 1 -0.000002038 0.000018382 0.000019629 9 1 0.000005035 0.000006959 0.000006432 10 6 0.000019815 -0.000105473 -0.000085535 11 6 -0.000119676 0.000010752 -0.000222099 12 1 0.000002311 -0.000008139 -0.000004909 13 1 0.000000399 0.000006154 0.000013471 14 1 -0.000056499 -0.000142821 0.000090601 15 8 0.000166118 0.000107259 0.000317416 16 16 -0.000102990 -0.000020811 0.000072042 17 8 -0.000148263 0.000238016 -0.000044276 18 1 -0.000008658 -0.000072752 -0.000196091 19 1 0.000002820 0.000003867 -0.000021450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317416 RMS 0.000090286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219543867 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 11.68274 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.811737 -1.074072 0.056679 2 6 0 1.581797 -1.392528 0.633327 3 6 0 0.534919 -0.456458 0.627885 4 6 0 0.729155 0.804265 0.031560 5 6 0 1.967487 1.110907 -0.552207 6 6 0 3.006052 0.178810 -0.536276 7 1 0 -0.964748 -0.255441 2.158086 8 1 0 3.620025 -1.804015 0.062573 9 1 0 1.431053 -2.372367 1.082544 10 6 0 -0.789871 -0.794223 1.208356 11 6 0 -0.356884 1.839596 0.018331 12 1 0 2.120266 2.080221 -1.025649 13 1 0 3.964097 0.423306 -0.991195 14 1 0 -0.277432 2.518649 -0.856766 15 8 0 -1.698080 1.335930 -0.059542 16 16 0 -2.082247 -0.290158 0.004471 17 8 0 -1.800847 -0.991419 -1.243125 18 1 0 -0.342260 2.440828 0.952648 19 1 0 -0.892660 -1.869284 1.436930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395237 0.000000 3 C 2.427267 1.404354 0.000000 4 C 2.804626 2.432081 1.408103 0.000000 5 C 2.420254 2.796682 2.429301 1.402954 0.000000 6 C 1.399667 2.421894 2.804520 2.428557 1.395591 7 H 4.398624 3.178482 2.151957 2.917943 4.220260 8 H 1.089119 2.156259 3.413703 3.893740 3.406699 9 H 2.155053 1.088396 2.163441 3.418803 3.885018 10 C 3.791603 2.512655 1.485294 2.499491 3.785779 11 C 4.304775 3.818813 2.537466 1.500522 2.501840 12 H 3.405749 3.886146 3.417929 2.163549 1.089522 13 H 2.160583 3.407591 3.892900 3.414089 2.156839 14 H 4.825453 4.579783 3.422772 2.177488 2.667238 15 O 5.114691 4.322284 2.944740 2.486451 3.705366 16 S 4.956644 3.877615 2.695525 3.017031 4.321252 17 O 4.792937 3.888989 3.040174 3.354134 4.370067 18 H 4.806764 4.300997 3.044533 2.162099 3.060754 19 H 4.032370 2.644998 2.165320 3.428296 4.584610 6 7 8 9 10 6 C 0.000000 7 H 4.818236 0.000000 8 H 2.160365 5.273461 0.000000 9 H 3.407301 3.373133 2.480920 0.000000 10 C 4.289471 1.105828 4.666870 2.727429 0.000000 11 C 3.791456 3.055688 5.393854 4.697861 2.922438 12 H 2.153942 5.010867 4.303578 4.974437 4.660698 13 H 1.088385 5.888308 2.487925 4.304938 5.377789 14 H 4.044605 4.154192 5.892434 5.531897 3.937315 15 O 4.867757 2.826324 6.177087 4.984706 2.640068 16 S 5.138397 2.426534 5.900089 4.223874 1.836752 17 O 4.997534 3.578961 5.634803 4.214372 2.659082 18 H 4.306369 3.018350 5.874575 5.131117 3.275866 19 H 4.825783 1.769110 4.717780 2.403815 1.103887 11 12 13 14 15 11 C 0.000000 12 H 2.698902 0.000000 13 H 4.657886 2.479166 0.000000 14 H 1.110505 2.443297 4.732769 0.000000 15 O 1.434764 4.008378 5.810431 2.013115 0.000000 16 S 2.740971 4.933656 6.169170 3.447968 1.672078 17 O 3.419203 4.985719 5.941338 3.845861 2.613041 18 H 1.111145 3.179266 5.137473 1.812247 2.020786 19 H 4.006903 5.544421 5.894052 4.989339 3.627881 16 17 18 19 16 S 0.000000 17 O 1.458578 0.000000 18 H 3.374149 4.327727 0.000000 19 H 2.441453 2.962794 4.372017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667563 0.7901441 0.6608371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5736765711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 0.000062 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771699542890E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069716 0.000039126 0.000112605 2 6 0.000049531 0.000029116 0.000038978 3 6 0.000024124 -0.000048303 -0.000051926 4 6 -0.000025641 -0.000011748 -0.000079924 5 6 0.000031816 -0.000044259 -0.000024826 6 6 0.000040313 0.000036309 0.000071055 7 1 0.000005219 -0.000023828 -0.000015777 8 1 -0.000002494 0.000015844 0.000016532 9 1 0.000004002 0.000006058 0.000005257 10 6 0.000016592 -0.000092600 -0.000073949 11 6 -0.000128153 0.000018605 -0.000200660 12 1 0.000002101 -0.000006809 -0.000003644 13 1 -0.000000458 0.000005475 0.000012040 14 1 -0.000057857 -0.000149111 0.000109903 15 8 0.000194385 0.000113039 0.000279905 16 16 -0.000085874 -0.000020613 0.000060156 17 8 -0.000124503 0.000214760 -0.000031861 18 1 -0.000015157 -0.000086343 -0.000204442 19 1 0.000002337 0.000005281 -0.000019422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279905 RMS 0.000085001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262034370 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 11.94845 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817660 -1.071114 0.065063 2 6 0 1.586035 -1.391554 0.636674 3 6 0 0.535778 -0.459016 0.623809 4 6 0 0.728600 0.800479 0.024942 5 6 0 1.969023 1.109017 -0.554095 6 6 0 3.010605 0.180668 -0.530728 7 1 0 -0.961781 -0.269485 2.156668 8 1 0 3.628296 -1.798335 0.077125 9 1 0 1.436414 -2.370464 1.088344 10 6 0 -0.788625 -0.801526 1.202623 11 6 0 -0.357076 1.836356 0.001575 12 1 0 2.120989 2.077497 -1.029561 13 1 0 3.969968 0.427111 -0.981799 14 1 0 -0.286272 2.494519 -0.890251 15 8 0 -1.700696 1.336091 -0.044080 16 16 0 -2.085125 -0.290275 0.007301 17 8 0 -1.807571 -0.980339 -1.247546 18 1 0 -0.329485 2.459296 0.921455 19 1 0 -0.889919 -1.878310 1.424051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.427725 1.404576 0.000000 4 C 2.805109 2.431958 1.407888 0.000000 5 C 2.420023 2.795974 2.429069 1.403256 0.000000 6 C 1.399697 2.421592 2.804803 2.429090 1.395446 7 H 4.393358 3.171875 2.151340 2.923435 4.223520 8 H 1.089095 2.156246 3.414134 3.894200 3.406512 9 H 2.154821 1.088419 2.163463 3.418582 3.884336 10 C 3.791043 2.511462 1.485389 2.501065 3.786932 11 C 4.305388 3.820791 2.540295 1.500761 2.499706 12 H 3.405482 3.885465 3.417664 2.163677 1.089548 13 H 2.160651 3.407364 3.893181 3.414585 2.156781 14 H 4.822940 4.575871 3.419285 2.176537 2.668140 15 O 5.120751 4.325053 2.944537 2.488599 3.711943 16 S 4.964911 3.884115 2.697719 3.017798 4.325425 17 O 4.808736 3.903325 3.043851 3.350030 4.371378 18 H 4.806425 4.310379 3.058401 2.162165 3.046907 19 H 4.030453 2.643339 2.165039 3.428268 4.583747 6 7 8 9 10 6 C 0.000000 7 H 4.817114 0.000000 8 H 2.160435 5.265994 0.000000 9 H 3.407014 3.362554 2.480774 0.000000 10 C 4.289913 1.106008 4.665787 2.724963 0.000000 11 C 3.790241 3.073217 5.394431 4.700533 2.930388 12 H 2.153651 5.016359 4.303348 4.973784 4.662324 13 H 1.088383 5.887051 2.488106 4.304743 5.378238 14 H 4.043829 4.168903 5.889673 5.527254 3.936545 15 O 4.875262 2.822616 6.183646 4.986220 2.637337 16 S 5.145651 2.425307 5.909510 4.230494 1.836052 17 O 5.007652 3.579015 5.654425 4.232289 2.659615 18 H 4.296182 3.061340 5.874041 5.145176 3.304970 19 H 4.824379 1.769240 4.715387 2.401404 1.103973 11 12 13 14 15 11 C 0.000000 12 H 2.694846 0.000000 13 H 4.655782 2.478867 0.000000 14 H 1.110651 2.447083 4.732666 0.000000 15 O 1.434456 4.015736 5.819106 2.014586 0.000000 16 S 2.740209 4.936884 6.177144 3.434610 1.671972 17 O 3.405586 4.983118 5.952435 3.810072 2.612585 18 H 1.111302 3.155480 5.122250 1.812563 2.018432 19 H 4.013241 5.543842 5.892502 4.984176 3.625623 16 17 18 19 16 S 0.000000 17 O 1.458721 0.000000 18 H 3.387933 4.326707 0.000000 19 H 2.440810 2.964096 4.402445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720571 0.7881741 0.6593865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5170868057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition part 3\ReactantsEndoIRC.chk" B after Tr= 0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772087301434E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059219 0.000034446 0.000099126 2 6 0.000042481 0.000026514 0.000033415 3 6 0.000020437 -0.000043122 -0.000045547 4 6 -0.000026745 -0.000000704 -0.000070541 5 6 0.000027796 -0.000038296 -0.000018097 6 6 0.000034323 0.000034339 0.000064182 7 1 0.000004865 -0.000022305 -0.000015801 8 1 -0.000002589 0.000013917 0.000014367 9 1 0.000003338 0.000005364 0.000004447 10 6 0.000014319 -0.000083788 -0.000065984 11 6 -0.000134291 0.000024487 -0.000184961 12 1 0.000001882 -0.000005788 -0.000002739 13 1 -0.000000990 0.000004992 0.000011026 14 1 -0.000058505 -0.000153839 0.000127273 15 8 0.000216736 0.000117997 0.000249485 16 16 -0.000074198 -0.000019880 0.000052330 17 8 -0.000109047 0.000198459 -0.000022806 18 1 -0.000021038 -0.000099135 -0.000211138 19 1 0.000002008 0.000006341 -0.000018037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249485 RMS 0.000082203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300602205 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 12.21417 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.21417 2 -0.07176 -11.94845 3 -0.07172 -11.68274 4 -0.07167 -11.41703 5 -0.07161 -11.15132 6 -0.07155 -10.88561 7 -0.07147 -10.61989 8 -0.07138 -10.35417 9 -0.07127 -10.08844 10 -0.07115 -9.82271 11 -0.07101 -9.55698 12 -0.07085 -9.29125 13 -0.07067 -9.02553 14 -0.07047 -8.75981 15 -0.07024 -8.49410 16 -0.06999 -8.22839 17 -0.06971 -7.96270 18 -0.06940 -7.69702 19 -0.06907 -7.43136 20 -0.06869 -7.16572 21 -0.06828 -6.90011 22 -0.06783 -6.63452 23 -0.06732 -6.36896 24 -0.06676 -6.10340 25 -0.06613 -5.83787 26 -0.06542 -5.57236 27 -0.06461 -5.30691 28 -0.06369 -5.04163 29 -0.06262 -4.77672 30 -0.06130 -4.51221 31 -0.05962 -4.24773 32 -0.05740 -3.98342 33 -0.05443 -3.71891 34 -0.05052 -3.45375 35 -0.04569 -3.18823 36 -0.04013 -2.92258 37 -0.03410 -2.65688 38 -0.02790 -2.39117 39 -0.02184 -2.12545 40 -0.01619 -1.85974 41 -0.01125 -1.59402 42 -0.00720 -1.32832 43 -0.00415 -1.06262 44 -0.00206 -0.79694 45 -0.00080 -0.53128 46 -0.00017 -0.26567 47 0.00000 0.00000 48 -0.00013 0.26568 49 -0.00044 0.53132 50 -0.00087 0.79701 51 -0.00135 1.06270 52 -0.00185 1.32840 53 -0.00235 1.59410 54 -0.00282 1.85981 55 -0.00327 2.12551 56 -0.00369 2.39121 57 -0.00407 2.65692 58 -0.00442 2.92262 59 -0.00474 3.18833 60 -0.00503 3.45403 61 -0.00529 3.71974 62 -0.00553 3.98544 63 -0.00574 4.25115 64 -0.00594 4.51685 65 -0.00611 4.78256 66 -0.00627 5.04826 67 -0.00642 5.31397 68 -0.00655 5.57967 69 -0.00667 5.84538 70 -0.00678 6.11108 71 -0.00689 6.37678 72 -0.00698 6.64248 73 -0.00706 6.90818 74 -0.00714 7.17386 75 -0.00721 7.43954 76 -0.00727 7.70521 77 -0.00733 7.97086 78 -0.00739 8.23650 79 -0.00744 8.50212 80 -0.00748 8.76773 81 -0.00753 9.03332 82 -0.00757 9.29892 83 -0.00761 9.56452 84 -0.00765 9.83013 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817660 -1.071114 0.065063 2 6 0 1.586035 -1.391554 0.636674 3 6 0 0.535778 -0.459016 0.623809 4 6 0 0.728600 0.800479 0.024942 5 6 0 1.969023 1.109017 -0.554095 6 6 0 3.010605 0.180668 -0.530728 7 1 0 -0.961781 -0.269485 2.156668 8 1 0 3.628296 -1.798335 0.077125 9 1 0 1.436414 -2.370464 1.088344 10 6 0 -0.788625 -0.801526 1.202623 11 6 0 -0.357076 1.836356 0.001575 12 1 0 2.120989 2.077497 -1.029561 13 1 0 3.969968 0.427111 -0.981799 14 1 0 -0.286272 2.494519 -0.890251 15 8 0 -1.700696 1.336091 -0.044080 16 16 0 -2.085125 -0.290275 0.007301 17 8 0 -1.807571 -0.980339 -1.247546 18 1 0 -0.329485 2.459296 0.921455 19 1 0 -0.889919 -1.878310 1.424051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.427725 1.404576 0.000000 4 C 2.805109 2.431958 1.407888 0.000000 5 C 2.420023 2.795974 2.429069 1.403256 0.000000 6 C 1.399697 2.421592 2.804803 2.429090 1.395446 7 H 4.393358 3.171875 2.151340 2.923435 4.223520 8 H 1.089095 2.156246 3.414134 3.894200 3.406512 9 H 2.154821 1.088419 2.163463 3.418582 3.884336 10 C 3.791043 2.511462 1.485389 2.501065 3.786932 11 C 4.305388 3.820791 2.540295 1.500761 2.499706 12 H 3.405482 3.885465 3.417664 2.163677 1.089548 13 H 2.160651 3.407364 3.893181 3.414585 2.156781 14 H 4.822940 4.575871 3.419285 2.176537 2.668140 15 O 5.120751 4.325053 2.944537 2.488599 3.711943 16 S 4.964911 3.884115 2.697719 3.017798 4.325425 17 O 4.808736 3.903325 3.043851 3.350030 4.371378 18 H 4.806425 4.310379 3.058401 2.162165 3.046907 19 H 4.030453 2.643339 2.165039 3.428268 4.583747 6 7 8 9 10 6 C 0.000000 7 H 4.817114 0.000000 8 H 2.160435 5.265994 0.000000 9 H 3.407014 3.362554 2.480774 0.000000 10 C 4.289913 1.106008 4.665787 2.724963 0.000000 11 C 3.790241 3.073217 5.394431 4.700533 2.930388 12 H 2.153651 5.016359 4.303348 4.973784 4.662324 13 H 1.088383 5.887051 2.488106 4.304743 5.378238 14 H 4.043829 4.168903 5.889673 5.527254 3.936545 15 O 4.875262 2.822616 6.183646 4.986220 2.637337 16 S 5.145651 2.425307 5.909510 4.230494 1.836052 17 O 5.007652 3.579015 5.654425 4.232289 2.659615 18 H 4.296182 3.061340 5.874041 5.145176 3.304970 19 H 4.824379 1.769240 4.715387 2.401404 1.103973 11 12 13 14 15 11 C 0.000000 12 H 2.694846 0.000000 13 H 4.655782 2.478867 0.000000 14 H 1.110651 2.447083 4.732666 0.000000 15 O 1.434456 4.015736 5.819106 2.014586 0.000000 16 S 2.740209 4.936884 6.177144 3.434610 1.671972 17 O 3.405586 4.983118 5.952435 3.810072 2.612585 18 H 1.111302 3.155480 5.122250 1.812563 2.018432 19 H 4.013241 5.543842 5.892502 4.984176 3.625623 16 17 18 19 16 S 0.000000 17 O 1.458721 0.000000 18 H 3.387933 4.326707 0.000000 19 H 2.440810 2.964096 4.402445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720571 0.7881741 0.6593865 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60554 -0.57990 -0.56724 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899501 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111331 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125190 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164450 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807120 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854431 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846204 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609072 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010965 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853550 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.585865 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.777253 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675150 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860764 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.111147 2 C -0.194253 3 C 0.100499 4 C -0.111331 5 C -0.125190 6 C -0.164450 7 H 0.192880 8 H 0.145569 9 H 0.153796 10 C -0.609072 11 C -0.010965 12 H 0.147115 13 H 0.149910 14 H 0.146450 15 O -0.585865 16 S 1.222747 17 O -0.675150 18 H 0.139236 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034423 2 C -0.040457 3 C 0.100499 4 C -0.111331 5 C 0.021925 6 C -0.014540 10 C -0.226971 11 C 0.274721 15 O -0.585865 16 S 1.222747 17 O -0.675150 APT charges: 1 1 C -0.111147 2 C -0.194253 3 C 0.100499 4 C -0.111331 5 C -0.125190 6 C -0.164450 7 H 0.192880 8 H 0.145569 9 H 0.153796 10 C -0.609072 11 C -0.010965 12 H 0.147115 13 H 0.149910 14 H 0.146450 15 O -0.585865 16 S 1.222747 17 O -0.675150 18 H 0.139236 19 H 0.189221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034423 2 C -0.040457 3 C 0.100499 4 C -0.111331 5 C 0.021925 6 C -0.014540 10 C -0.226971 11 C 0.274721 15 O -0.585865 16 S 1.222747 17 O -0.675150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7458 Y= 0.9020 Z= 3.7646 Tot= 3.9423 N-N= 3.445170868057D+02 E-N=-6.173561742059D+02 KE=-3.445380219447D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.261 -2.019 97.432 -11.229 -8.924 52.370 This type of calculation cannot be archived. CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 7 minutes 35.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 11 16:55:01 2017.