Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7456. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; --------- TSexo IRC --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.51577 -1.1706 -0.23123 C 1.42807 -1.40189 0.54131 C 0.48964 -0.33539 0.88072 C 0.76241 0.99844 0.35252 C 1.93536 1.17386 -0.49834 C 2.77839 0.14947 -0.76693 H -1.24525 0.12871 2.08546 H 3.22 -1.96569 -0.47667 H 1.21534 -2.3939 0.93866 C -0.67847 -0.62112 1.54602 C -0.12982 2.02156 0.52518 H 2.10911 2.17207 -0.90119 H 3.66134 0.27987 -1.38881 H -0.05891 2.94941 -0.02937 S -2.06523 -0.27956 -0.28946 O -1.76679 1.1323 -0.44901 O -1.81686 -1.38196 -1.15905 H -0.88689 2.0414 1.30152 H -0.90988 -1.62771 1.8708 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 2.515771 -1.170598 -0.231227 2 6 0 1.428071 -1.401891 0.541309 3 6 0 0.489637 -0.335393 0.880722 4 6 0 0.762410 0.998435 0.352518 5 6 0 1.935362 1.173856 -0.498342 6 6 0 2.778387 0.149473 -0.766930 7 1 0 -1.245253 0.128708 2.085457 8 1 0 3.220002 -1.965686 -0.476669 9 1 0 1.215338 -2.393901 0.938659 10 6 0 -0.678471 -0.621121 1.546018 11 6 0 -0.129820 2.021559 0.525176 12 1 0 2.109114 2.172069 -0.901193 13 1 0 3.661343 0.279872 -1.388806 14 1 0 -0.058907 2.949408 -0.029371 15 16 0 -2.065235 -0.279555 -0.289463 16 8 0 -1.766793 1.132303 -0.449005 17 8 0 -1.816857 -1.381955 -1.159050 18 1 0 -0.886888 2.041400 1.301515 19 1 0 -0.909879 -1.627710 1.870804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457482 1.460574 0.000000 4 C 2.849515 2.498062 1.460309 0.000000 5 C 2.429957 2.823595 2.503951 1.459641 0.000000 6 C 1.448631 2.437534 2.861508 2.457247 1.353585 7 H 4.604402 3.445836 2.162549 2.791095 4.229026 8 H 1.090114 2.136624 3.457638 3.938696 3.392270 9 H 2.134533 1.089599 2.183450 3.472269 3.913093 10 C 3.696445 2.461008 1.374313 2.474579 3.772728 11 C 4.214400 3.761289 2.462796 1.368455 2.455843 12 H 3.433314 3.913799 3.476391 2.182389 1.090371 13 H 2.180869 3.397230 3.948294 3.457218 2.138023 14 H 4.862526 4.633636 3.452403 2.150976 2.711020 15 S 4.667222 3.762048 2.810662 3.168750 4.261550 16 O 4.867354 4.196429 3.002296 2.656544 3.702717 17 O 4.435898 3.663492 3.252057 3.821480 4.587794 18 H 4.923852 4.218199 2.778675 2.169921 3.457920 19 H 4.045067 2.698993 2.146856 3.463868 4.642954 6 7 8 9 10 6 C 0.000000 7 H 4.932162 0.000000 8 H 2.180177 5.557830 0.000000 9 H 3.438155 3.705835 2.491024 0.000000 10 C 4.230060 1.083734 4.593170 2.664235 0.000000 11 C 3.692142 2.694727 5.303124 4.634297 2.885636 12 H 2.134677 4.934286 4.305265 5.003196 4.643424 13 H 1.087817 6.013987 2.463596 4.306866 5.315916 14 H 4.053871 3.719713 5.925324 5.577789 3.951504 15 S 4.885971 2.545446 5.550839 4.091565 2.325677 16 O 4.661083 2.775375 5.870811 4.822119 2.870376 17 O 4.859557 3.624315 5.116281 3.823431 3.031861 18 H 4.614336 2.097947 6.007098 4.921678 2.681835 19 H 4.870249 1.800987 4.762434 2.443868 1.082708 11 12 13 14 15 11 C 0.000000 12 H 2.658949 0.000000 13 H 4.590176 2.495514 0.000000 14 H 1.083261 2.462650 4.776478 0.000000 15 S 3.115220 4.879535 5.857919 3.810407 0.000000 16 O 2.102257 4.038346 5.574453 2.528802 1.451849 17 O 4.155312 5.301964 5.729322 4.809082 1.425889 18 H 1.084550 3.720890 5.570208 1.811433 3.050663 19 H 3.966910 5.588972 5.929587 5.028402 2.796269 16 17 18 19 16 O 0.000000 17 O 2.613076 0.000000 18 H 2.159864 4.317242 0.000000 19 H 3.705872 3.172226 3.713083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575711 0.8108691 0.6889865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0719000870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825631032E-02 A.U. after 22 cycles NFock= 21 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.81D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058259 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243054 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808385 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142081 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209111 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826682 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857459 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838214 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529710 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101253 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856490 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846395 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 S 0.000000 0.000000 4.808460 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645435 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621929 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848905 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826397 Mulliken charges: 1 1 C -0.058259 2 C -0.243054 3 C 0.191615 4 C -0.142081 5 C -0.079197 6 C -0.209111 7 H 0.173318 8 H 0.142541 9 H 0.161786 10 C -0.529710 11 C -0.101253 12 H 0.143510 13 H 0.153605 14 H 0.147417 15 S 1.191540 16 O -0.645435 17 O -0.621929 18 H 0.151095 19 H 0.173603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084282 2 C -0.081269 3 C 0.191615 4 C -0.142081 5 C 0.064313 6 C -0.055506 10 C -0.182789 11 C 0.197259 15 S 1.191540 16 O -0.645435 17 O -0.621929 APT charges: 1 1 C -0.058259 2 C -0.243054 3 C 0.191615 4 C -0.142081 5 C -0.079197 6 C -0.209111 7 H 0.173318 8 H 0.142541 9 H 0.161786 10 C -0.529710 11 C -0.101253 12 H 0.143510 13 H 0.153605 14 H 0.147417 15 S 1.191540 16 O -0.645435 17 O -0.621929 18 H 0.151095 19 H 0.173603 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084282 2 C -0.081269 3 C 0.191615 4 C -0.142081 5 C 0.064313 6 C -0.055506 10 C -0.182789 11 C 0.197259 15 S 1.191540 16 O -0.645435 17 O -0.621929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4327 Y= 1.3993 Z= 2.4967 Tot= 2.8946 N-N= 3.410719000870D+02 E-N=-6.107237087755D+02 KE=-3.438876185153D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.505 -5.258 124.264 -19.006 1.583 50.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006186 0.000009367 -0.000009795 2 6 -0.000010758 0.000003039 0.000005622 3 6 0.000026260 0.000006776 -0.000032620 4 6 0.000052880 -0.000045041 0.000015066 5 6 -0.000014319 0.000005951 0.000013420 6 6 0.000004398 -0.000015877 0.000002238 7 1 0.000006793 -0.000001894 0.000004695 8 1 0.000000100 0.000000498 0.000000472 9 1 0.000001970 0.000000685 0.000003758 10 6 -0.000033506 0.000012673 -0.000004046 11 6 -0.000077368 0.000018729 -0.000019815 12 1 0.000000238 0.000000243 0.000000770 13 1 -0.000000646 -0.000000401 -0.000000558 14 1 0.000015226 0.000005660 -0.000010662 15 16 -0.000002115 -0.000055928 0.000011637 16 8 0.000017912 0.000056087 0.000015798 17 8 0.000000740 -0.000000533 0.000000068 18 1 0.000006217 0.000000096 0.000010731 19 1 -0.000000211 -0.000000132 -0.000006779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077368 RMS 0.000020352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2659 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556796 -1.162572 -0.211521 2 6 0 1.470262 -1.393642 0.560410 3 6 0 0.531223 -0.326279 0.904046 4 6 0 0.805604 1.011679 0.374854 5 6 0 1.979551 1.183431 -0.479118 6 6 0 2.820104 0.158957 -0.748009 7 1 0 -1.205402 0.140187 2.102399 8 1 0 3.261306 -1.957033 -0.457975 9 1 0 1.256836 -2.385629 0.957662 10 6 0 -0.625428 -0.611439 1.579782 11 6 0 -0.071363 2.039772 0.556888 12 1 0 2.153258 2.181563 -0.882357 13 1 0 3.702764 0.287254 -1.370869 14 1 0 0.005801 2.972324 0.011665 15 16 0 -2.028351 -0.270967 -0.276304 16 8 0 -1.741140 1.136419 -0.436738 17 8 0 -1.777177 -1.375283 -1.140025 18 1 0 -0.847957 2.050587 1.313846 19 1 0 -0.860258 -1.617237 1.903832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352711 0.000000 3 C 2.459028 1.462580 0.000000 4 C 2.852697 2.502353 1.464740 0.000000 5 C 2.430751 2.825119 2.507992 1.461820 0.000000 6 C 1.450377 2.438155 2.864213 2.458896 1.352175 7 H 4.604948 3.448121 2.160905 2.790709 4.230427 8 H 1.090064 2.135967 3.459452 3.941741 3.392028 9 H 2.133717 1.089678 2.184104 3.476346 3.914696 10 C 3.693110 2.458225 1.369590 2.476735 3.774459 11 C 4.213393 3.763635 2.466136 1.363518 2.452117 12 H 3.434546 3.915373 3.480159 2.182974 1.090432 13 H 2.181588 3.396957 3.950991 3.459173 2.137245 14 H 4.863616 4.637610 3.457340 2.148423 2.708633 15 S 4.671481 3.768393 2.819168 3.178127 4.268453 16 O 4.879379 4.208161 3.016757 2.675846 3.721230 17 O 4.437419 3.665743 3.256891 3.829256 4.593127 18 H 4.923767 4.219540 2.778411 2.166864 3.458537 19 H 4.044465 2.699277 2.145312 3.467574 4.646149 6 7 8 9 10 6 C 0.000000 7 H 4.932533 0.000000 8 H 2.180870 5.559256 0.000000 9 H 3.439192 3.708475 2.491108 0.000000 10 C 4.228926 1.083717 4.590182 2.660395 0.000000 11 C 3.687927 2.698717 5.301988 4.637769 2.895206 12 H 2.133932 4.935239 4.305327 5.004846 4.645867 13 H 1.087889 6.014592 2.462739 4.306846 5.314813 14 H 4.051227 3.722793 5.925996 5.582801 3.962424 15 S 4.890283 2.550397 5.554844 4.097185 2.351419 16 O 4.675176 2.779697 5.881697 4.830842 2.892434 17 O 4.862362 3.624485 5.117610 3.824438 3.050792 18 H 4.613479 2.097430 6.007196 4.923112 2.684516 19 H 4.871570 1.801969 4.762444 2.442898 1.082489 11 12 13 14 15 11 C 0.000000 12 H 2.653388 0.000000 13 H 4.586023 2.495600 0.000000 14 H 1.082994 2.456858 4.773734 0.000000 15 S 3.140625 4.885495 5.861346 3.839224 0.000000 16 O 2.142777 4.056752 5.588361 2.573600 1.445326 17 O 4.177549 5.307152 5.731236 4.838087 1.424295 18 H 1.084528 3.721257 5.570108 1.809469 3.051479 19 H 3.976220 5.592406 5.930592 5.039288 2.816004 16 17 18 19 16 O 0.000000 17 O 2.608555 0.000000 18 H 2.167493 4.315266 0.000000 19 H 3.719791 3.188157 3.714992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487866 0.8074888 0.6868673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7062359391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.078739 0.017718 0.037950 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) = -0.553114315881E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055387 -0.000005440 -0.000120252 2 6 -0.000071739 -0.000029837 0.000020045 3 6 0.000377111 0.000125688 0.000050194 4 6 0.000514957 -0.000053200 0.000186896 5 6 0.000101005 0.000096666 0.000058798 6 6 0.000070285 -0.000160758 -0.000077422 7 1 0.000078954 -0.000055508 0.000000404 8 1 -0.000004415 -0.000004472 -0.000012371 9 1 -0.000000023 -0.000007389 -0.000006702 10 6 0.000589825 0.000099469 0.001217849 11 6 0.000808701 0.000864480 0.000959660 12 1 0.000020224 -0.000000469 -0.000009838 13 1 -0.000005008 -0.000016748 -0.000019009 14 1 0.000225030 0.000098814 0.000203839 15 16 -0.001147886 -0.000623996 -0.001532130 16 8 -0.001649634 -0.000030492 -0.000828712 17 8 -0.000205617 -0.000369034 -0.000121357 18 1 0.000153547 0.000060086 -0.000099132 19 1 0.000089296 0.000012139 0.000129241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649634 RMS 0.000469072 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 = 0.000002771 at pt 18 Maximum DWI gradient std dev = 0.071806414 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.26576 # 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 2.556443 -1.163834 -0.212234 2 6 0 1.470927 -1.394403 0.559687 3 6 0 0.532285 -0.325943 0.907205 4 6 0 0.808330 1.015213 0.377568 5 6 0 1.982675 1.183789 -0.479162 6 6 0 2.820545 0.158668 -0.749191 7 1 0 -1.204711 0.142758 2.101657 8 1 0 3.260614 -1.958132 -0.459963 9 1 0 1.256634 -2.386415 0.956573 10 6 0 -0.614134 -0.610149 1.593660 11 6 0 -0.055568 2.048251 0.568402 12 1 0 2.156680 2.181735 -0.882851 13 1 0 3.702449 0.285003 -1.373635 14 1 0 0.030880 2.986240 0.034362 15 16 0 -2.033521 -0.272253 -0.283587 16 8 0 -1.757318 1.132603 -0.443985 17 8 0 -1.779121 -1.378700 -1.141261 18 1 0 -0.847946 2.052263 1.308209 19 1 0 -0.850450 -1.614958 1.918974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351802 0.000000 3 C 2.460166 1.464043 0.000000 4 C 2.855172 2.505683 1.468133 0.000000 5 C 2.431417 2.826334 2.510963 1.463383 0.000000 6 C 1.451580 2.438577 2.866117 2.460134 1.351227 7 H 4.605165 3.449576 2.159526 2.790339 4.231288 8 H 1.090017 2.135522 3.460775 3.944101 3.391926 9 H 2.133147 1.089738 2.184643 3.479554 3.915970 10 C 3.690579 2.455938 1.366115 2.478727 3.776006 11 C 4.213013 3.765916 2.469242 1.360112 2.449309 12 H 3.435457 3.916623 3.483017 2.183455 1.090477 13 H 2.182043 3.396737 3.952900 3.460613 2.136708 14 H 4.864400 4.641092 3.461766 2.146431 2.705927 15 S 4.676299 3.775114 2.829175 3.189171 4.276463 16 O 4.892429 4.220744 3.032384 2.696531 3.740508 17 O 4.439186 3.668281 3.262991 3.838302 4.599547 18 H 4.923910 4.221014 2.778796 2.164444 3.458520 19 H 4.043820 2.699092 2.144107 3.470632 4.648724 6 7 8 9 10 6 C 0.000000 7 H 4.932572 0.000000 8 H 2.181320 5.560104 0.000000 9 H 3.439898 3.710276 2.491171 0.000000 10 C 4.228126 1.083380 4.587820 2.657211 0.000000 11 C 3.684914 2.702278 5.301480 4.640992 2.903488 12 H 2.133397 4.935956 4.305346 5.006152 4.648132 13 H 1.087955 6.014823 2.462046 4.306780 5.314040 14 H 4.048623 3.726364 5.926412 5.587340 3.972590 15 S 4.895348 2.559014 5.558881 4.102779 2.377581 16 O 4.690258 2.786658 5.893431 4.840347 2.914799 17 O 4.865609 3.627850 5.118480 3.825207 3.070450 18 H 4.612637 2.098345 6.007493 4.924913 2.687860 19 H 4.872480 1.802343 4.762138 2.441550 1.082273 11 12 13 14 15 11 C 0.000000 12 H 2.649149 0.000000 13 H 4.582929 2.495569 0.000000 14 H 1.082818 2.451027 4.770698 0.000000 15 S 3.165900 4.892745 5.865158 3.870481 0.000000 16 O 2.181580 4.075863 5.602832 2.619626 1.440707 17 O 4.199711 5.313568 5.733194 4.869383 1.422866 18 H 1.084064 3.720925 5.569703 1.807577 3.056596 19 H 3.984342 5.595349 5.931274 5.049706 2.837919 16 17 18 19 16 O 0.000000 17 O 2.606397 0.000000 18 H 2.177824 4.317232 0.000000 19 H 3.735649 3.206756 3.717734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396411 0.8038473 0.6845327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3119073276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000396 0.000186 0.000269 Rot= 1.000000 -0.000030 -0.000032 0.000054 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) = -0.584610407913E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009430 -0.000095673 -0.000142272 2 6 0.000001270 -0.000061339 -0.000033289 3 6 0.000345774 0.000140159 0.000271440 4 6 0.000532326 0.000215729 0.000314514 5 6 0.000308146 0.000087242 0.000050496 6 6 0.000084078 -0.000130780 -0.000137836 7 1 0.000062323 -0.000021820 0.000004431 8 1 -0.000009029 -0.000011048 -0.000022901 9 1 -0.000003544 -0.000008931 -0.000014193 10 6 0.001190984 0.000185144 0.001774043 11 6 0.001661150 0.001150923 0.001441135 12 1 0.000036183 0.000000357 -0.000007443 13 1 -0.000005677 -0.000024853 -0.000028646 14 1 0.000287239 0.000115048 0.000296992 15 16 -0.001765556 -0.000641826 -0.002434738 16 8 -0.002642882 -0.000393285 -0.001221899 17 8 -0.000328477 -0.000589012 -0.000202895 18 1 0.000111056 0.000058991 -0.000097603 19 1 0.000125205 0.000024972 0.000190661 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642882 RMS 0.000730789 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 = 0.000001796 at pt 18 Maximum DWI gradient std dev = 0.040459301 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.53152 # 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 2.556101 -1.165080 -0.213119 2 6 0 1.471569 -1.395004 0.559028 3 6 0 0.533711 -0.325347 0.910351 4 6 0 0.811392 1.018556 0.380342 5 6 0 1.985947 1.184160 -0.478985 6 6 0 2.821090 0.158231 -0.750395 7 1 0 -1.203134 0.145446 2.101909 8 1 0 3.259642 -1.959424 -0.462292 9 1 0 1.256238 -2.387085 0.955324 10 6 0 -0.602962 -0.608487 1.607480 11 6 0 -0.040237 2.056394 0.579885 12 1 0 2.160355 2.181895 -0.883120 13 1 0 3.702126 0.282671 -1.376548 14 1 0 0.056138 2.999917 0.057795 15 16 0 -2.038853 -0.273693 -0.291023 16 8 0 -1.773542 1.129196 -0.451104 17 8 0 -1.781134 -1.382378 -1.142572 18 1 0 -0.846845 2.054509 1.303639 19 1 0 -0.839812 -1.612198 1.935137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351031 0.000000 3 C 2.461178 1.465323 0.000000 4 C 2.857354 2.508592 1.471085 0.000000 5 C 2.432014 2.827392 2.513534 1.464734 0.000000 6 C 1.452597 2.438921 2.867757 2.461221 1.350429 7 H 4.605288 3.450725 2.158260 2.790059 4.232042 8 H 1.089972 2.135150 3.461943 3.946178 3.391857 9 H 2.132650 1.089790 2.185139 3.482367 3.917079 10 C 3.688368 2.453883 1.363152 2.480632 3.777482 11 C 4.212805 3.768042 2.472107 1.357276 2.446920 12 H 3.436242 3.917706 3.485509 2.183895 1.090513 13 H 2.182413 3.396532 3.954547 3.461868 2.136252 14 H 4.865225 4.644352 3.465878 2.144817 2.703566 15 S 4.681265 3.781929 2.839727 3.200708 4.284819 16 O 4.905726 4.233520 3.048388 2.717615 3.759994 17 O 4.441025 3.670923 3.269605 3.847719 4.606339 18 H 4.924058 4.222396 2.779267 2.162273 3.458318 19 H 4.043159 2.698764 2.143067 3.473431 4.651077 6 7 8 9 10 6 C 0.000000 7 H 4.932563 0.000000 8 H 2.181695 5.560752 0.000000 9 H 3.440476 3.711722 2.491216 0.000000 10 C 4.227478 1.083088 4.585706 2.654307 0.000000 11 C 3.682372 2.705662 5.301144 4.643954 2.911048 12 H 2.132933 4.936656 4.305351 5.007283 4.650295 13 H 1.088015 6.014986 2.461432 4.306692 5.313414 14 H 4.046395 3.729902 5.926886 5.591564 3.982024 15 S 4.900676 2.569090 5.562829 4.108215 2.403785 16 O 4.705634 2.794817 5.905305 4.849932 2.937272 17 O 4.869060 3.632490 5.119099 3.825732 3.090273 18 H 4.611797 2.099690 6.007778 4.926666 2.691346 19 H 4.873264 1.802533 4.761696 2.440063 1.082078 11 12 13 14 15 11 C 0.000000 12 H 2.645513 0.000000 13 H 4.580284 2.495511 0.000000 14 H 1.082636 2.445856 4.768017 0.000000 15 S 3.190964 4.900391 5.869135 3.902202 0.000000 16 O 2.219680 4.095163 5.617471 2.665765 1.436702 17 O 4.221698 5.320403 5.735265 4.901119 1.421528 18 H 1.083716 3.720402 5.569196 1.805907 3.063389 19 H 3.991816 5.598099 5.931861 5.059520 2.860958 16 17 18 19 16 O 0.000000 17 O 2.605032 0.000000 18 H 2.189542 4.320769 0.000000 19 H 3.752497 3.226639 3.720696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305153 0.8001213 0.6821398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9120042927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000424 0.000194 0.000306 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627080623917E-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=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008653 -0.000141081 -0.000188372 2 6 0.000033162 -0.000056966 -0.000050357 3 6 0.000400283 0.000183412 0.000372077 4 6 0.000631867 0.000320350 0.000414609 5 6 0.000443656 0.000090593 0.000094464 6 6 0.000110331 -0.000149440 -0.000177162 7 1 0.000070789 -0.000003690 0.000018537 8 1 -0.000014751 -0.000016830 -0.000032566 9 1 -0.000005930 -0.000007814 -0.000017016 10 6 0.001488457 0.000302007 0.002081848 11 6 0.002027017 0.001285332 0.001701155 12 1 0.000049330 0.000001065 -0.000001917 13 1 -0.000006872 -0.000031067 -0.000037412 14 1 0.000332510 0.000126382 0.000345790 15 16 -0.002187354 -0.000768397 -0.002999068 16 8 -0.003216977 -0.000469346 -0.001403206 17 8 -0.000410168 -0.000769543 -0.000268621 18 1 0.000110539 0.000065096 -0.000082160 19 1 0.000152764 0.000039938 0.000229377 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216977 RMS 0.000885983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001231 at pt 14 Maximum DWI gradient std dev = 0.022726615 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.79732 # 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 2.555748 -1.166358 -0.214256 2 6 0 1.472213 -1.395429 0.558438 3 6 0 0.535581 -0.324444 0.913506 4 6 0 0.814942 1.021760 0.383314 5 6 0 1.989521 1.184564 -0.478440 6 6 0 2.821770 0.157608 -0.751653 7 1 0 -1.200496 0.148550 2.103184 8 1 0 3.258313 -1.960984 -0.465084 9 1 0 1.255702 -2.387578 0.954045 10 6 0 -0.591939 -0.606254 1.621129 11 6 0 -0.025439 2.064137 0.591235 12 1 0 2.164548 2.182099 -0.882877 13 1 0 3.701777 0.280198 -1.379709 14 1 0 0.081310 3.013056 0.081411 15 16 0 -2.044397 -0.275341 -0.298649 16 8 0 -1.789939 1.126215 -0.457931 17 8 0 -1.783234 -1.386371 -1.144006 18 1 0 -0.844522 2.057315 1.300335 19 1 0 -0.828588 -1.608754 1.952014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350399 0.000000 3 C 2.462060 1.466412 0.000000 4 C 2.859257 2.511070 1.473570 0.000000 5 C 2.432537 2.828266 2.515663 1.465866 0.000000 6 C 1.453426 2.439173 2.869110 2.462168 1.349786 7 H 4.605309 3.451592 2.157086 2.789702 4.232531 8 H 1.089928 2.134854 3.462953 3.947987 3.391826 9 H 2.132234 1.089835 2.185576 3.484765 3.917997 10 C 3.686500 2.452108 1.360679 2.482323 3.778777 11 C 4.212770 3.769964 2.474655 1.354998 2.444978 12 H 3.436895 3.918599 3.487589 2.184276 1.090541 13 H 2.182702 3.396336 3.955910 3.462944 2.135880 14 H 4.865979 4.647247 3.469531 2.143507 2.701497 15 S 4.686402 3.788897 2.850968 3.212999 4.293732 16 O 4.919376 4.246567 3.064848 2.739345 3.779966 17 O 4.442927 3.673736 3.276881 3.857761 4.613715 18 H 4.924214 4.223637 2.779765 2.160352 3.457967 19 H 4.042545 2.698379 2.142174 3.475861 4.653114 6 7 8 9 10 6 C 0.000000 7 H 4.932424 0.000000 8 H 2.181999 5.561215 0.000000 9 H 3.440922 3.712866 2.491256 0.000000 10 C 4.226936 1.082796 4.583887 2.651772 0.000000 11 C 3.680326 2.708546 5.300984 4.646581 2.917634 12 H 2.132539 4.937145 4.305346 5.008216 4.652223 13 H 1.088069 6.014994 2.460913 4.306590 5.312892 14 H 4.044465 3.733094 5.927316 5.595313 3.990413 15 S 4.906347 2.580825 5.566670 4.113568 2.429956 16 O 4.721476 2.804030 5.917406 4.859666 2.959585 17 O 4.872769 3.638655 5.119405 3.826142 3.110264 18 H 4.610991 2.101111 6.008051 4.928279 2.694681 19 H 4.873907 1.802577 4.761217 2.438601 1.081894 11 12 13 14 15 11 C 0.000000 12 H 2.642530 0.000000 13 H 4.578122 2.495424 0.000000 14 H 1.082480 2.441356 4.765623 0.000000 15 S 3.215780 4.908721 5.873315 3.934035 0.000000 16 O 2.256969 4.115026 5.632439 2.711574 1.433345 17 O 4.243455 5.327959 5.737452 4.932862 1.420290 18 H 1.083405 3.719743 5.568628 1.804544 3.072089 19 H 3.998362 5.600539 5.932346 5.068353 2.884730 16 17 18 19 16 O 0.000000 17 O 2.604579 0.000000 18 H 2.202785 4.326079 0.000000 19 H 3.769892 3.247482 3.723574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214528 0.7962868 0.6796642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5059275501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675137463838E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.74D-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 -0.000026135 -0.000170697 -0.000232747 2 6 0.000054043 -0.000038085 -0.000054691 3 6 0.000451105 0.000226252 0.000433771 4 6 0.000711129 0.000375305 0.000482183 5 6 0.000547009 0.000091832 0.000149207 6 6 0.000134015 -0.000166546 -0.000200038 7 1 0.000078366 0.000013489 0.000033239 8 1 -0.000020943 -0.000021742 -0.000041151 9 1 -0.000008180 -0.000005444 -0.000018101 10 6 0.001620409 0.000413483 0.002181667 11 6 0.002162164 0.001291554 0.001792862 12 1 0.000060354 0.000002084 0.000006061 13 1 -0.000007353 -0.000034812 -0.000042821 14 1 0.000345128 0.000122712 0.000362219 15 16 -0.002421070 -0.000857000 -0.003289202 16 8 -0.003498333 -0.000481992 -0.001436020 17 8 -0.000458743 -0.000882342 -0.000314916 18 1 0.000110156 0.000068561 -0.000059001 19 1 0.000166879 0.000053386 0.000247479 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498333 RMS 0.000958557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000843 at pt 33 Maximum DWI gradient std dev = 0.015947368 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.06312 # 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 2.555346 -1.167683 -0.215658 2 6 0 1.472866 -1.395685 0.557918 3 6 0 0.537872 -0.323241 0.916723 4 6 0 0.818976 1.024875 0.386498 5 6 0 1.993442 1.185009 -0.477525 6 6 0 2.822591 0.156824 -0.752959 7 1 0 -1.196917 0.152155 2.105321 8 1 0 3.256585 -1.962821 -0.468385 9 1 0 1.255037 -2.387889 0.952768 10 6 0 -0.581068 -0.603442 1.634530 11 6 0 -0.011114 2.071467 0.602420 12 1 0 2.169334 2.182382 -0.882043 13 1 0 3.701445 0.277589 -1.383064 14 1 0 0.106022 3.025481 0.104830 15 16 0 -2.050132 -0.277178 -0.306430 16 8 0 -1.806534 1.123532 -0.464451 17 8 0 -1.785426 -1.390614 -1.145566 18 1 0 -0.841103 2.060513 1.298253 19 1 0 -0.817020 -1.604631 1.969298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349876 0.000000 3 C 2.462837 1.467342 0.000000 4 C 2.860923 2.513179 1.475661 0.000000 5 C 2.432996 2.828979 2.517425 1.466816 0.000000 6 C 1.454108 2.439352 2.870233 2.462996 1.349265 7 H 4.605257 3.452247 2.155983 2.789233 4.232762 8 H 1.089886 2.134617 3.463834 3.949568 3.391821 9 H 2.131883 1.089874 2.185955 3.486799 3.918747 10 C 3.684923 2.450590 1.358598 2.483772 3.779873 11 C 4.212844 3.771647 2.476852 1.353154 2.443427 12 H 3.437442 3.919326 3.489323 2.184602 1.090562 13 H 2.182931 3.396148 3.957046 3.463873 2.135577 14 H 4.866674 4.649759 3.472694 2.142444 2.699783 15 S 4.691659 3.796007 2.862864 3.226030 4.303226 16 O 4.933311 4.259831 3.081726 2.761729 3.800496 17 O 4.444855 3.676731 3.284819 3.868426 4.621684 18 H 4.924331 4.224672 2.780184 2.158636 3.457534 19 H 4.042005 2.698005 2.141403 3.477936 4.654861 6 7 8 9 10 6 C 0.000000 7 H 4.932163 0.000000 8 H 2.182252 5.561544 0.000000 9 H 3.441263 3.713796 2.491295 0.000000 10 C 4.226465 1.082516 4.582329 2.649591 0.000000 11 C 3.678695 2.710831 5.300939 4.648843 2.923224 12 H 2.132204 4.937390 4.305337 5.008976 4.653888 13 H 1.088118 6.014859 2.460482 4.306483 5.312439 14 H 4.042863 3.735723 5.927713 5.598554 3.997644 15 S 4.912349 2.594002 5.570355 4.118837 2.455997 16 O 4.737780 2.814061 5.929651 4.869477 2.981598 17 O 4.876733 3.646196 5.119363 3.826484 3.130343 18 H 4.610223 2.102331 6.008267 4.929650 2.697658 19 H 4.874441 1.802532 4.760762 2.437262 1.081722 11 12 13 14 15 11 C 0.000000 12 H 2.640130 0.000000 13 H 4.576379 2.495320 0.000000 14 H 1.082340 2.437620 4.763592 0.000000 15 S 3.240329 4.917790 5.877716 3.965563 0.000000 16 O 2.293541 4.135587 5.647770 2.756694 1.430489 17 O 4.264932 5.336279 5.739780 4.964168 1.419140 18 H 1.083137 3.719043 5.568036 1.803460 3.082459 19 H 4.003940 5.602671 5.932757 5.076040 2.908889 16 17 18 19 16 O 0.000000 17 O 2.604859 0.000000 18 H 2.217457 4.332929 0.000000 19 H 3.787499 3.268943 3.726146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125234 0.7923547 0.6771131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0962857019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725137969755E-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=8.55D-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 -0.000044159 -0.000188859 -0.000272717 2 6 0.000066277 -0.000014125 -0.000050922 3 6 0.000495183 0.000264159 0.000468774 4 6 0.000771565 0.000397513 0.000524729 5 6 0.000623892 0.000093269 0.000204776 6 6 0.000154687 -0.000179698 -0.000209715 7 1 0.000084573 0.000027874 0.000045255 8 1 -0.000027106 -0.000025604 -0.000048517 9 1 -0.000010012 -0.000002624 -0.000017855 10 6 0.001639252 0.000509097 0.002146712 11 6 0.002151720 0.001224636 0.001775932 12 1 0.000069543 0.000003379 0.000015051 13 1 -0.000006985 -0.000036701 -0.000045276 14 1 0.000335644 0.000111478 0.000355032 15 16 -0.002518533 -0.000914985 -0.003378594 16 8 -0.003583258 -0.000465936 -0.001380243 17 8 -0.000482961 -0.000936535 -0.000346991 18 1 0.000110651 0.000069346 -0.000035128 19 1 0.000170027 0.000064317 0.000249697 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583258 RMS 0.000975455 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= -0.0002824563 Current lowest Hessian eigenvalue = 0.0000091381 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 67 Maximum DWI gradient std dev = 0.012479051 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.32893 # 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 2.554861 -1.169069 -0.217337 2 6 0 1.473530 -1.395782 0.557465 3 6 0 0.540574 -0.321746 0.920044 4 6 0 0.823500 1.027943 0.389904 5 6 0 1.997755 1.185508 -0.476232 6 6 0 2.823562 0.155898 -0.754300 7 1 0 -1.192500 0.156317 2.108179 8 1 0 3.254414 -1.964943 -0.472239 9 1 0 1.254250 -2.388019 0.951520 10 6 0 -0.570365 -0.600056 1.647616 11 6 0 0.002786 2.078391 0.613400 12 1 0 2.174791 2.182776 -0.880550 13 1 0 3.701174 0.274848 -1.386554 14 1 0 0.129989 3.037092 0.127712 15 16 0 -2.056045 -0.279196 -0.314320 16 8 0 -1.823350 1.121045 -0.470658 17 8 0 -1.787712 -1.395043 -1.147266 18 1 0 -0.836688 2.063983 1.297335 19 1 0 -0.805330 -1.599848 1.986703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349443 0.000000 3 C 2.463523 1.468136 0.000000 4 C 2.862379 2.514967 1.477415 0.000000 5 C 2.433398 2.829558 2.518884 1.467614 0.000000 6 C 1.454670 2.439472 2.871168 2.463719 1.348843 7 H 4.605149 3.452744 2.154937 2.788630 4.232746 8 H 1.089846 2.134428 3.464604 3.950949 3.391836 9 H 2.131586 1.089908 2.186278 3.488518 3.919359 10 C 3.683594 2.449309 1.356835 2.484971 3.780768 11 C 4.212981 3.773075 2.478690 1.351652 2.442220 12 H 3.437901 3.919914 3.490764 2.184875 1.090577 13 H 2.183116 3.395970 3.957993 3.464674 2.135328 14 H 4.867325 4.651898 3.475364 2.141583 2.698455 15 S 4.696992 3.803245 2.875394 3.239802 4.313335 16 O 4.947476 4.273273 3.099004 2.784788 3.821652 17 O 4.446771 3.679919 3.293425 3.879713 4.630258 18 H 4.924375 4.225457 2.780450 2.157090 3.457068 19 H 4.041565 2.697696 2.140739 3.479675 4.656344 6 7 8 9 10 6 C 0.000000 7 H 4.931789 0.000000 8 H 2.182466 5.561776 0.000000 9 H 3.441523 3.714579 2.491333 0.000000 10 C 4.226039 1.082253 4.581008 2.647751 0.000000 11 C 3.677412 2.712460 5.300967 4.650732 2.927829 12 H 2.131919 4.937376 4.305331 5.009595 4.655282 13 H 1.088162 6.014587 2.460128 4.306377 5.312032 14 H 4.041603 3.737658 5.928096 5.601290 4.003679 15 S 4.918683 2.608426 5.573837 4.124020 2.481811 16 O 4.754550 2.824725 5.941970 4.879317 3.003205 17 O 4.880951 3.654985 5.118933 3.826804 3.150444 18 H 4.609493 2.103155 6.008390 4.930714 2.700135 19 H 4.874895 1.802435 4.760379 2.436121 1.081560 11 12 13 14 15 11 C 0.000000 12 H 2.638254 0.000000 13 H 4.575004 2.495211 0.000000 14 H 1.082210 2.434679 4.761970 0.000000 15 S 3.264608 4.927666 5.882365 3.996486 0.000000 16 O 2.329477 4.156971 5.663504 2.800859 1.428027 17 O 4.286090 5.345405 5.742269 4.994693 1.418067 18 H 1.082909 3.718373 5.567446 1.802615 3.094310 19 H 4.008548 5.604507 5.933121 5.082507 2.933108 16 17 18 19 16 O 0.000000 17 O 2.605718 0.000000 18 H 2.233480 4.341127 0.000000 19 H 3.805029 3.290711 3.728253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037775 0.7883336 0.6744899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6848815190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774714084531E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=5.57D-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=8.35D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063032 -0.000198955 -0.000305823 2 6 0.000072520 0.000009322 -0.000043075 3 6 0.000528601 0.000293862 0.000486250 4 6 0.000812657 0.000400462 0.000547812 5 6 0.000679452 0.000094943 0.000254798 6 6 0.000171671 -0.000186915 -0.000208802 7 1 0.000088344 0.000039516 0.000053732 8 1 -0.000032885 -0.000028331 -0.000054528 9 1 -0.000011372 0.000000153 -0.000016740 10 6 0.001586117 0.000582389 0.002027843 11 6 0.002057149 0.001120664 0.001689580 12 1 0.000076999 0.000004775 0.000024008 13 1 -0.000005880 -0.000037179 -0.000045248 14 1 0.000312522 0.000097395 0.000331865 15 16 -0.002519805 -0.000946244 -0.003323176 16 8 -0.003538883 -0.000443187 -0.001276034 17 8 -0.000488951 -0.000942447 -0.000369265 18 1 0.000110048 0.000067701 -0.000013380 19 1 0.000164728 0.000072076 0.000240185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538883 RMS 0.000955799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010573404 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.59475 # 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 2.554265 -1.170525 -0.219304 2 6 0 1.474204 -1.395731 0.557080 3 6 0 0.543675 -0.319969 0.923501 4 6 0 0.828516 1.030999 0.393539 5 6 0 2.002494 1.186072 -0.474556 6 6 0 2.824692 0.154850 -0.755660 7 1 0 -1.187338 0.161063 2.111635 8 1 0 3.251763 -1.967352 -0.476684 9 1 0 1.253346 -2.387975 0.950318 10 6 0 -0.559847 -0.596119 1.660328 11 6 0 0.016306 2.084934 0.624126 12 1 0 2.180982 2.183307 -0.878345 13 1 0 3.701006 0.271981 -1.390119 14 1 0 0.153020 3.047852 0.149770 15 16 0 -2.062126 -0.281394 -0.322267 16 8 0 -1.840403 1.118666 -0.476554 17 8 0 -1.790085 -1.399593 -1.149126 18 1 0 -0.831373 2.067644 1.297489 19 1 0 -0.793720 -1.594448 2.003963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349082 0.000000 3 C 2.464127 1.468814 0.000000 4 C 2.863650 2.516481 1.478887 0.000000 5 C 2.433754 2.830031 2.520095 1.468285 0.000000 6 C 1.455138 2.439551 2.871947 2.464349 1.348499 7 H 4.604997 3.453122 2.153940 2.787886 4.232500 8 H 1.089808 2.134277 3.465276 3.952154 3.391868 9 H 2.131335 1.089936 2.186550 3.489966 3.919860 10 C 3.682479 2.448244 1.355335 2.485924 3.781472 11 C 4.213149 3.774254 2.480182 1.350421 2.441311 12 H 3.438294 3.920395 3.491964 2.185101 1.090587 13 H 2.183265 3.395806 3.958785 3.465363 2.135125 14 H 4.867946 4.653693 3.477569 2.140891 2.697510 15 S 4.702363 3.810594 2.888533 3.254315 4.324094 16 O 4.961822 4.286865 3.116673 2.808536 3.843488 17 O 4.448643 3.683305 3.302697 3.891615 4.639436 18 H 4.924321 4.225974 2.780524 2.155688 3.456604 19 H 4.041241 2.697487 2.140168 3.481104 4.657592 6 7 8 9 10 6 C 0.000000 7 H 4.931309 0.000000 8 H 2.182649 5.561939 0.000000 9 H 3.441722 3.715264 2.491371 0.000000 10 C 4.225644 1.082010 4.579899 2.646230 0.000000 11 C 3.676421 2.713434 5.301037 4.652267 2.931504 12 H 2.131678 4.937108 4.305331 5.010103 4.656416 13 H 1.088202 6.014191 2.459837 4.306280 5.311657 14 H 4.040680 3.738853 5.928484 5.603553 4.008551 15 S 4.925356 2.623909 5.577071 4.129105 2.507304 16 O 4.771787 2.835881 5.954298 4.889149 3.024330 17 O 4.885415 3.664903 5.118082 3.827145 3.170503 18 H 4.608798 2.103472 6.008401 4.931441 2.702038 19 H 4.875292 1.802318 4.760105 2.435227 1.081408 11 12 13 14 15 11 C 0.000000 12 H 2.636839 0.000000 13 H 4.573948 2.495105 0.000000 14 H 1.082088 2.432507 4.760769 0.000000 15 S 3.288624 4.938415 5.887294 4.026607 0.000000 16 O 2.364855 4.179286 5.679673 2.843901 1.425880 17 O 4.306902 5.355359 5.744939 5.024197 1.417065 18 H 1.082717 3.717784 5.566875 1.801970 3.107465 19 H 4.012225 5.606067 5.933457 5.087759 2.957078 16 17 18 19 16 O 0.000000 17 O 2.607013 0.000000 18 H 2.250762 4.350493 0.000000 19 H 3.822238 3.312505 3.729804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952532 0.7842324 0.6717963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2730676949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822386907612E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.89D-08 Max=6.43D-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 -0.000081757 -0.000203045 -0.000330649 2 6 0.000074415 0.000029588 -0.000033986 3 6 0.000550076 0.000314364 0.000490951 4 6 0.000835467 0.000392115 0.000555474 5 6 0.000717243 0.000096473 0.000296372 6 6 0.000184923 -0.000188135 -0.000199512 7 1 0.000089565 0.000048349 0.000058811 8 1 -0.000038016 -0.000029920 -0.000059061 9 1 -0.000012326 0.000002625 -0.000015195 10 6 0.001489524 0.000631112 0.001861512 11 6 0.001917939 0.001003513 0.001561380 12 1 0.000082760 0.000006046 0.000032198 13 1 -0.000004249 -0.000036607 -0.000043314 14 1 0.000282515 0.000083381 0.000299370 15 16 -0.002456371 -0.000956856 -0.003166481 16 8 -0.003411943 -0.000422393 -0.001149970 17 8 -0.000481260 -0.000911572 -0.000385319 18 1 0.000107869 0.000064459 0.000004551 19 1 0.000153625 0.000076500 0.000222869 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411943 RMS 0.000913120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009187241 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.86056 # 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 2.553533 -1.172057 -0.221558 2 6 0 1.474883 -1.395545 0.556758 3 6 0 0.547160 -0.317921 0.927113 4 6 0 0.834021 1.034071 0.397403 5 6 0 2.007690 1.186711 -0.472495 6 6 0 2.825993 0.153695 -0.757018 7 1 0 -1.181522 0.166386 2.115583 8 1 0 3.248604 -1.970045 -0.481742 9 1 0 1.252323 -2.387765 0.949166 10 6 0 -0.549537 -0.591669 1.672617 11 6 0 0.029491 2.091137 0.634545 12 1 0 2.187964 2.183991 -0.875393 13 1 0 3.700984 0.268997 -1.393695 14 1 0 0.175019 3.057780 0.170775 15 16 0 -2.068370 -0.283777 -0.330206 16 8 0 -1.857704 1.116322 -0.482151 17 8 0 -1.792540 -1.404198 -1.151174 18 1 0 -0.825256 2.071451 1.298587 19 1 0 -0.782365 -1.588497 2.020840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348780 0.000000 3 C 2.464655 1.469390 0.000000 4 C 2.864757 2.517763 1.480122 0.000000 5 C 2.434071 2.830423 2.521104 1.468850 0.000000 6 C 1.455531 2.439601 2.872594 2.464894 1.348219 7 H 4.604812 3.453412 2.152987 2.787011 4.232054 8 H 1.089773 2.134155 3.465860 3.953204 3.391912 9 H 2.131124 1.089962 2.186777 3.491185 3.920278 10 C 3.681547 2.447373 1.354053 2.486650 3.782003 11 C 4.213328 3.775204 2.481358 1.349405 2.440655 12 H 3.438633 3.920793 3.492968 2.185289 1.090592 13 H 2.183388 3.395658 3.959447 3.465955 2.134960 14 H 4.868550 4.655184 3.479353 2.140338 2.696920 15 S 4.707742 3.818033 2.902243 3.269558 4.335533 16 O 4.976304 4.300575 3.134717 2.832978 3.866047 17 O 4.450442 3.686891 3.312624 3.904109 4.649211 18 H 4.924164 4.226229 2.780398 2.154411 3.456165 19 H 4.041038 2.697394 2.139682 3.482256 4.658637 6 7 8 9 10 6 C 0.000000 7 H 4.930737 0.000000 8 H 2.182808 5.562054 0.000000 9 H 3.441877 3.715887 2.491410 0.000000 10 C 4.225269 1.081791 4.578980 2.645003 0.000000 11 C 3.675671 2.713796 5.301131 4.653479 2.934333 12 H 2.131477 4.936608 4.305338 5.010527 4.657311 13 H 1.088237 6.013686 2.459596 4.306195 5.311303 14 H 4.040071 3.739337 5.928890 5.605393 4.012355 15 S 4.932377 2.640271 5.580025 4.134073 2.532381 16 O 4.789491 2.847424 5.966578 4.898934 3.044924 17 O 4.890117 3.675837 5.116782 3.827535 3.190464 18 H 4.608136 2.103255 6.008294 4.931838 2.703355 19 H 4.875651 1.802197 4.759959 2.434598 1.081265 11 12 13 14 15 11 C 0.000000 12 H 2.635819 0.000000 13 H 4.573162 2.495009 0.000000 14 H 1.081971 2.431033 4.759969 0.000000 15 S 3.312398 4.950099 5.892538 4.055833 0.000000 16 O 2.399746 4.202617 5.696305 2.885747 1.423989 17 O 4.327350 5.366150 5.747800 5.052533 1.416126 18 H 1.082557 3.717303 5.566333 1.801487 3.121762 19 H 4.015050 5.607377 5.933780 5.091877 2.980524 16 17 18 19 16 O 0.000000 17 O 2.608613 0.000000 18 H 2.269195 4.360860 0.000000 19 H 3.838927 3.334080 3.730778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869792 0.7800601 0.6690329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8618491322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867295753193E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.78D-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=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098890 -0.000202346 -0.000346487 2 6 0.000072887 0.000045728 -0.000025735 3 6 0.000559426 0.000325990 0.000485170 4 6 0.000841707 0.000377229 0.000550697 5 6 0.000739956 0.000097305 0.000328530 6 6 0.000194779 -0.000184205 -0.000183773 7 1 0.000088519 0.000054453 0.000061044 8 1 -0.000042292 -0.000030422 -0.000062003 9 1 -0.000012999 0.000004678 -0.000013584 10 6 0.001369431 0.000656028 0.001673226 11 6 0.001759619 0.000888008 0.001410960 12 1 0.000086872 0.000006993 0.000039185 13 1 -0.000002285 -0.000035285 -0.000040017 14 1 0.000250499 0.000070906 0.000262765 15 16 -0.002351812 -0.000952359 -0.002942970 16 8 -0.003235131 -0.000406274 -0.001018681 17 8 -0.000463529 -0.000854710 -0.000397383 18 1 0.000104154 0.000060476 0.000017973 19 1 0.000139089 0.000077806 0.000201083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235131 RMS 0.000856976 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 = 0.000000133 at pt 33 Maximum DWI gradient std dev = 0.008113504 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.12638 # 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 2.552652 -1.173664 -0.224092 2 6 0 1.475560 -1.395235 0.556488 3 6 0 0.551008 -0.315615 0.930881 4 6 0 0.840003 1.037181 0.401488 5 6 0 2.013365 1.187431 -0.470046 6 6 0 2.827478 0.152451 -0.758345 7 1 0 -1.175135 0.172254 2.119935 8 1 0 3.244925 -1.973010 -0.487411 9 1 0 1.251172 -2.387400 0.948053 10 6 0 -0.539454 -0.586758 1.684440 11 6 0 0.042387 2.097051 0.644602 12 1 0 2.195776 2.184836 -0.871672 13 1 0 3.701149 0.265905 -1.397219 14 1 0 0.195978 3.066938 0.190567 15 16 0 -2.074771 -0.286351 -0.338072 16 8 0 -1.875258 1.113949 -0.487461 17 8 0 -1.795066 -1.408793 -1.153437 18 1 0 -0.818433 2.075396 1.300473 19 1 0 -0.771402 -1.582072 2.037134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348528 0.000000 3 C 2.465115 1.469880 0.000000 4 C 2.865720 2.518851 1.481160 0.000000 5 C 2.434357 2.830755 2.521950 1.469327 0.000000 6 C 1.455863 2.439632 2.873132 2.465363 1.347991 7 H 4.604602 3.453632 2.152077 2.786027 4.231444 8 H 1.089740 2.134057 3.466367 3.954117 3.391966 9 H 2.130946 1.089983 2.186965 3.492213 3.920632 10 C 3.680771 2.446670 1.352951 2.487177 3.782385 11 C 4.213506 3.775952 2.482259 1.348562 2.440205 12 H 3.438931 3.921131 3.493812 2.185444 1.090594 13 H 2.183490 3.395527 3.960000 3.466463 2.134824 14 H 4.869143 4.656417 3.480773 2.139899 2.696637 15 S 4.713106 3.825534 2.916473 3.285513 4.347678 16 O 4.990884 4.314373 3.153112 2.858106 3.889356 17 O 4.452148 3.690667 3.323174 3.917163 4.659565 18 H 4.923912 4.226252 2.780090 2.153248 3.455763 19 H 4.040950 2.697417 2.139270 3.483167 4.659509 6 7 8 9 10 6 C 0.000000 7 H 4.930092 0.000000 8 H 2.182946 5.562135 0.000000 9 H 3.442002 3.716464 2.491451 0.000000 10 C 4.224910 1.081594 4.578226 2.644034 0.000000 11 C 3.675114 2.713635 5.301236 4.654411 2.936432 12 H 2.131310 4.935914 4.305353 5.010890 4.657996 13 H 1.088270 6.013093 2.459397 4.306125 5.310966 14 H 4.039735 3.739199 5.929318 5.606873 4.015223 15 S 4.939760 2.657342 5.582678 4.138892 2.556952 16 O 4.807660 2.859279 5.978762 4.908636 3.064952 17 O 4.895048 3.687681 5.115021 3.827989 3.210273 18 H 4.607507 2.102547 6.008078 4.931938 2.704131 19 H 4.875983 1.802087 4.759941 2.434225 1.081130 11 12 13 14 15 11 C 0.000000 12 H 2.635124 0.000000 13 H 4.572599 2.494924 0.000000 14 H 1.081859 2.430153 4.759524 0.000000 15 S 3.335957 4.962768 5.898138 4.084153 0.000000 16 O 2.434218 4.227025 5.713419 2.926416 1.422308 17 O 4.347427 5.377767 5.750862 5.079643 1.415249 18 H 1.082427 3.716941 5.565826 1.801132 3.137047 19 H 4.017131 5.608466 5.934097 5.094990 3.003210 16 17 18 19 16 O 0.000000 17 O 2.610399 0.000000 18 H 2.288661 4.372077 0.000000 19 H 3.854945 3.355243 3.731213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789781 0.7758262 0.6661999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4519983562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909004135366E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-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=6.75D-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 -0.000113073 -0.000197738 -0.000353173 2 6 0.000068447 0.000057735 -0.000019850 3 6 0.000557125 0.000329700 0.000470192 4 6 0.000833465 0.000358724 0.000535755 5 6 0.000749877 0.000096940 0.000351273 6 6 0.000201855 -0.000176266 -0.000163231 7 1 0.000085676 0.000058033 0.000061089 8 1 -0.000045560 -0.000029934 -0.000063293 9 1 -0.000013523 0.000006293 -0.000012194 10 6 0.001239623 0.000660047 0.001480270 11 6 0.001598273 0.000782351 0.001252383 12 1 0.000089414 0.000007481 0.000044744 13 1 -0.000000136 -0.000033454 -0.000035820 14 1 0.000219616 0.000060466 0.000225851 15 16 -0.002223251 -0.000937101 -0.002679968 16 8 -0.003031353 -0.000394694 -0.000891794 17 8 -0.000438778 -0.000781507 -0.000406592 18 1 0.000099247 0.000056419 0.000026908 19 1 0.000123057 0.000076504 0.000177450 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031353 RMS 0.000794091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007258642 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.39219 # 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 2.551617 -1.175341 -0.226887 2 6 0 1.476218 -1.394813 0.556250 3 6 0 0.555184 -0.313068 0.934789 4 6 0 0.846442 1.040348 0.405772 5 6 0 2.019532 1.188233 -0.467211 6 6 0 2.829163 0.151132 -0.759610 7 1 0 -1.168261 0.178616 2.124618 8 1 0 3.240733 -1.976228 -0.493657 9 1 0 1.249874 -2.386893 0.946954 10 6 0 -0.529620 -0.581445 1.695764 11 6 0 0.055043 2.102737 0.654245 12 1 0 2.204443 2.185842 -0.867182 13 1 0 3.701544 0.262717 -1.400622 14 1 0 0.215961 3.075412 0.209049 15 16 0 -2.081325 -0.289124 -0.345796 16 8 0 -1.893065 1.111494 -0.492497 17 8 0 -1.797648 -1.413317 -1.155945 18 1 0 -0.810998 2.079499 1.302976 19 1 0 -0.760932 -1.575261 2.052688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348315 0.000000 3 C 2.465512 1.470295 0.000000 4 C 2.866558 2.519775 1.482034 0.000000 5 C 2.434616 2.831040 2.522662 1.469731 0.000000 6 C 1.456145 2.439650 2.873578 2.465766 1.347805 7 H 4.604375 3.453799 2.151211 2.784967 4.230713 8 H 1.089710 2.133978 3.466805 3.954913 3.392027 9 H 2.130797 1.090002 2.187120 3.493081 3.920939 10 C 3.680125 2.446108 1.352001 2.487537 3.782644 11 C 4.213677 3.776532 2.482933 1.347858 2.439917 12 H 3.439195 3.921423 3.494525 2.185575 1.090593 13 H 2.183575 3.395413 3.960462 3.466897 2.134713 14 H 4.869726 4.657435 3.481891 2.139554 2.696597 15 S 4.718440 3.833060 2.931152 3.302147 4.360546 16 O 5.005533 4.328222 3.171820 2.883894 3.913431 17 O 4.453750 3.694612 3.334297 3.930730 4.670469 18 H 4.923581 4.226086 2.779639 2.152189 3.455404 19 H 4.040962 2.697541 2.138922 3.483876 4.660233 6 7 8 9 10 6 C 0.000000 7 H 4.929395 0.000000 8 H 2.183067 5.562190 0.000000 9 H 3.442105 3.717002 2.491491 0.000000 10 C 4.224566 1.081421 4.577614 2.643284 0.000000 11 C 3.674710 2.713063 5.301345 4.655113 2.937929 12 H 2.131171 4.935075 4.305374 5.011207 4.658506 13 H 1.088299 6.012437 2.459229 4.306070 5.310646 14 H 4.039621 3.738570 5.929765 5.608052 4.017315 15 S 4.947521 2.674960 5.585024 4.143515 2.580932 16 O 4.826290 2.871393 5.990819 4.918210 3.084398 17 O 4.900201 3.700334 5.112806 3.828502 3.229884 18 H 4.606912 2.101450 6.007774 4.931795 2.704456 19 H 4.876293 1.801992 4.760039 2.434077 1.081004 11 12 13 14 15 11 C 0.000000 12 H 2.634686 0.000000 13 H 4.572212 2.494850 0.000000 14 H 1.081753 2.429747 4.759367 0.000000 15 S 3.359338 4.976456 5.904131 4.111627 0.000000 16 O 2.468340 4.252550 5.731035 2.965995 1.420808 17 O 4.367137 5.390182 5.754135 5.105537 1.414434 18 H 1.082321 3.716690 5.565355 1.800879 3.153182 19 H 4.018597 5.609366 5.934408 5.097262 3.024948 16 17 18 19 16 O 0.000000 17 O 2.612266 0.000000 18 H 2.309032 4.384009 0.000000 19 H 3.870186 3.375846 3.731199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712688 0.7715404 0.6632970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0441364739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947360620637E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.27D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123272 -0.000189912 -0.000351089 2 6 0.000061368 0.000066031 -0.000017297 3 6 0.000544232 0.000326786 0.000447060 4 6 0.000813106 0.000338409 0.000512567 5 6 0.000749031 0.000095072 0.000365057 6 6 0.000206921 -0.000165477 -0.000139258 7 1 0.000081563 0.000059454 0.000059553 8 1 -0.000047732 -0.000028598 -0.000062960 9 1 -0.000014049 0.000007498 -0.000011225 10 6 0.001109387 0.000647322 0.001293771 11 6 0.001443526 0.000690031 0.001095586 12 1 0.000090498 0.000007442 0.000048805 13 1 0.000002104 -0.000031306 -0.000031076 14 1 0.000191601 0.000051990 0.000191124 15 16 -0.002082638 -0.000914285 -0.002399077 16 8 -0.002816570 -0.000386459 -0.000774156 17 8 -0.000409613 -0.000699930 -0.000413155 18 1 0.000093579 0.000052675 0.000031894 19 1 0.000106957 0.000073256 0.000153876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816570 RMS 0.000729127 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 = 0.006585451 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.65801 # 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 2.550434 -1.177080 -0.229910 2 6 0 1.476837 -1.394287 0.556016 3 6 0 0.559643 -0.310295 0.938801 4 6 0 0.853307 1.043581 0.410225 5 6 0 2.026197 1.189116 -0.464000 6 6 0 2.831068 0.149754 -0.760775 7 1 0 -1.160973 0.185412 2.129571 8 1 0 3.236057 -1.979671 -0.500420 9 1 0 1.248395 -2.386258 0.945821 10 6 0 -0.520051 -0.575791 1.706565 11 6 0 0.067507 2.108257 0.663430 12 1 0 2.213975 2.186997 -0.861940 13 1 0 3.702218 0.259448 -1.403831 14 1 0 0.235080 3.083302 0.226185 15 16 0 -2.088028 -0.292106 -0.353310 16 8 0 -1.911119 1.108913 -0.497271 17 8 0 -1.800274 -1.417716 -1.158723 18 1 0 -0.803036 2.083795 1.305920 19 1 0 -0.751021 -1.568147 2.067390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.465856 1.470648 0.000000 4 C 2.867289 2.520565 1.482772 0.000000 5 C 2.434852 2.831289 2.523265 1.470076 0.000000 6 C 1.456387 2.439661 2.873948 2.466112 1.347652 7 H 4.604136 3.453920 2.150390 2.783869 4.229904 8 H 1.089683 2.133914 3.467184 3.955607 3.392093 9 H 2.130671 1.090019 2.187247 3.493817 3.921208 10 C 3.679586 2.445661 1.351180 2.487765 3.782807 11 C 4.213837 3.776978 2.483430 1.347267 2.439751 12 H 3.439431 3.921680 3.495133 2.185686 1.090589 13 H 2.183646 3.395315 3.960847 3.467270 2.134621 14 H 4.870291 4.658277 3.482767 2.139284 2.696738 15 S 4.723741 3.840564 2.946192 3.319412 4.374142 16 O 5.020229 4.342081 3.190787 2.910304 3.938274 17 O 4.455250 3.698693 3.345922 3.944752 4.681890 18 H 4.923193 4.225782 2.779090 2.151228 3.455087 19 H 4.041054 2.697745 2.138631 3.484421 4.660834 6 7 8 9 10 6 C 0.000000 7 H 4.928668 0.000000 8 H 2.183174 5.562222 0.000000 9 H 3.442192 3.717500 2.491531 0.000000 10 C 4.224237 1.081270 4.577118 2.642712 0.000000 11 C 3.674420 2.712207 5.301454 4.655632 2.938957 12 H 2.131056 4.934142 4.305401 5.011488 4.658875 13 H 1.088327 6.011741 2.459088 4.306028 5.310343 14 H 4.039672 3.737594 5.930220 5.608990 4.018794 15 S 4.955681 2.692981 5.587074 4.147883 2.604249 16 O 4.845386 2.883725 6.002732 4.927603 3.103255 17 O 4.905574 3.713704 5.110165 3.829042 3.249259 18 H 4.606349 2.100090 6.007403 4.931472 2.704440 19 H 4.876583 1.801915 4.760230 2.434109 1.080885 11 12 13 14 15 11 C 0.000000 12 H 2.634441 0.000000 13 H 4.571956 2.494786 0.000000 14 H 1.081654 2.429691 4.759426 0.000000 15 S 3.382578 4.991181 5.910562 4.138360 0.000000 16 O 2.502174 4.279211 5.749173 3.004625 1.419464 17 O 4.386494 5.403354 5.757636 5.130282 1.413680 18 H 1.082236 3.716533 5.564917 1.800701 3.170040 19 H 4.019582 5.610106 5.934712 5.098863 3.045596 16 17 18 19 16 O 0.000000 17 O 2.614127 0.000000 18 H 2.330180 4.396536 0.000000 19 H 3.884581 3.395786 3.730848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638681 0.7672129 0.6603246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6388063771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000504 0.000239 0.000367 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982398915278E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128924 -0.000179507 -0.000341147 2 6 0.000051862 0.000071154 -0.000018481 3 6 0.000522331 0.000318616 0.000417009 4 6 0.000783154 0.000317364 0.000482865 5 6 0.000739244 0.000091657 0.000370613 6 6 0.000210775 -0.000152917 -0.000112996 7 1 0.000076634 0.000059170 0.000056948 8 1 -0.000048778 -0.000026590 -0.000061138 9 1 -0.000014669 0.000008349 -0.000010796 10 6 0.000984698 0.000622481 0.001120298 11 6 0.001300494 0.000611501 0.000947300 12 1 0.000090268 0.000006884 0.000051402 13 1 0.000004400 -0.000028993 -0.000026037 14 1 0.000167172 0.000045163 0.000159996 15 16 -0.001938049 -0.000886046 -0.002116832 16 8 -0.002601680 -0.000380103 -0.000667558 17 8 -0.000378210 -0.000616322 -0.000416819 18 1 0.000087556 0.000049386 0.000033753 19 1 0.000091725 0.000068754 0.000131619 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601680 RMS 0.000665219 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 = 0.006083340 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.92382 # 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 2.549118 -1.178867 -0.233118 2 6 0 1.477388 -1.393669 0.555748 3 6 0 0.564334 -0.307317 0.942868 4 6 0 0.860561 1.046887 0.414806 5 6 0 2.033358 1.190072 -0.460430 6 6 0 2.833218 0.148330 -0.761798 7 1 0 -1.153339 0.192582 2.134739 8 1 0 3.230945 -1.983305 -0.507609 9 1 0 1.246692 -2.385513 0.944590 10 6 0 -0.510761 -0.569851 1.716826 11 6 0 0.079828 2.113671 0.672126 12 1 0 2.224361 2.188284 -0.855985 13 1 0 3.703223 0.256113 -1.406766 14 1 0 0.253478 3.090711 0.241993 15 16 0 -2.094871 -0.295303 -0.360555 16 8 0 -1.929416 1.106174 -0.501786 17 8 0 -1.802929 -1.421947 -1.161788 18 1 0 -0.794619 2.088324 1.309142 19 1 0 -0.741704 -1.560807 2.081169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347982 0.000000 3 C 2.466153 1.470948 0.000000 4 C 2.867928 2.521241 1.483398 0.000000 5 C 2.435067 2.831508 2.523776 1.470372 0.000000 6 C 1.456595 2.439665 2.874254 2.466410 1.347526 7 H 4.603890 3.454001 2.149618 2.782768 4.229057 8 H 1.089658 2.133861 3.467511 3.956215 3.392162 9 H 2.130564 1.090034 2.187353 3.494444 3.921445 10 C 3.679136 2.445304 1.350468 2.487895 3.782897 11 C 4.213984 3.777320 2.483793 1.346768 2.439671 12 H 3.439642 3.921906 3.495652 2.185783 1.090584 13 H 2.183707 3.395230 3.961169 3.467590 2.134545 14 H 4.870831 4.658976 3.483454 2.139072 2.696998 15 S 4.729013 3.847993 2.961491 3.337250 4.388461 16 O 5.034964 4.355905 3.209949 2.937283 3.963878 17 O 4.456661 3.702865 3.357963 3.959163 4.693788 18 H 4.922772 4.225387 2.778490 2.150360 3.454807 19 H 4.041202 2.698002 2.138388 3.484837 4.661334 6 7 8 9 10 6 C 0.000000 7 H 4.927933 0.000000 8 H 2.183270 5.562233 0.000000 9 H 3.442265 3.717953 2.491569 0.000000 10 C 4.223927 1.081139 4.576716 2.642275 0.000000 11 C 3.674215 2.711184 5.301558 4.656013 2.939640 12 H 2.130960 4.933165 4.305430 5.011738 4.659137 13 H 1.088352 6.011031 2.458968 4.305997 5.310057 14 H 4.039834 3.736412 5.930670 5.609736 4.019814 15 S 4.964260 2.711274 5.588855 4.151919 2.626841 16 O 4.864952 2.896241 6.014503 4.936755 3.121519 17 O 4.911174 3.727702 5.107148 3.829553 3.268361 18 H 4.605819 2.098602 6.006989 4.931031 2.704196 19 H 4.876852 1.801856 4.760485 2.434270 1.080776 11 12 13 14 15 11 C 0.000000 12 H 2.634333 0.000000 13 H 4.571794 2.494730 0.000000 14 H 1.081562 2.429879 4.759632 0.000000 15 S 3.405716 5.006937 5.917476 4.164480 0.000000 16 O 2.535781 4.307004 5.767861 3.042469 1.418259 17 O 4.405521 5.417227 5.761390 5.153979 1.412987 18 H 1.082169 3.716451 5.564507 1.800581 3.187510 19 H 4.020212 5.610713 5.935004 5.099959 3.065059 16 17 18 19 16 O 0.000000 17 O 2.615913 0.000000 18 H 2.351987 4.409557 0.000000 19 H 3.898091 3.415004 3.730280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567921 0.7628535 0.6572832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2365200139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000504 0.000243 0.000353 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101426672345E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.56D-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 -0.000129926 -0.000167166 -0.000324668 2 6 0.000040228 0.000073657 -0.000023267 3 6 0.000493375 0.000306499 0.000381594 4 6 0.000746098 0.000296294 0.000448340 5 6 0.000722185 0.000086856 0.000368865 6 6 0.000214085 -0.000139495 -0.000085426 7 1 0.000071321 0.000057647 0.000053665 8 1 -0.000048745 -0.000024110 -0.000058074 9 1 -0.000015444 0.000008912 -0.000010942 10 6 0.000869024 0.000589937 0.000963156 11 6 0.001171304 0.000545416 0.000811676 12 1 0.000088886 0.000005870 0.000052641 13 1 0.000006730 -0.000026635 -0.000020895 14 1 0.000146362 0.000039613 0.000133052 15 16 -0.001794697 -0.000853806 -0.001845374 16 8 -0.002393824 -0.000374380 -0.000572003 17 8 -0.000346359 -0.000535262 -0.000417108 18 1 0.000081502 0.000046535 0.000033371 19 1 0.000077893 0.000063620 0.000111397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393824 RMS 0.000604367 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 = 0.005750727 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.18964 # 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 2.547695 -1.180688 -0.236462 2 6 0 1.477838 -1.392969 0.555399 3 6 0 0.569198 -0.304153 0.946927 4 6 0 0.868162 1.050267 0.419465 5 6 0 2.041002 1.191091 -0.456527 6 6 0 2.835643 0.146875 -0.762632 7 1 0 -1.145416 0.200072 2.140076 8 1 0 3.225464 -1.987091 -0.515115 9 1 0 1.244708 -2.384675 0.943178 10 6 0 -0.501760 -0.563674 1.726536 11 6 0 0.092052 2.119029 0.680316 12 1 0 2.235574 2.189676 -0.849376 13 1 0 3.704622 0.252729 -1.409340 14 1 0 0.271302 3.097736 0.256531 15 16 0 -2.101846 -0.298716 -0.367484 16 8 0 -1.947950 1.103253 -0.506041 17 8 0 -1.805603 -1.425977 -1.165152 18 1 0 -0.785809 2.093122 1.312504 19 1 0 -0.732996 -1.553301 2.093991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.466409 1.471205 0.000000 4 C 2.868489 2.521822 1.483930 0.000000 5 C 2.435263 2.831698 2.524212 1.470628 0.000000 6 C 1.456775 2.439664 2.874507 2.466668 1.347420 7 H 4.603640 3.454048 2.148895 2.781695 4.228206 8 H 1.089635 2.133817 3.467794 3.956748 3.392230 9 H 2.130472 1.090047 2.187441 3.494980 3.921653 10 C 3.678756 2.445016 1.349849 2.487956 3.782935 11 C 4.214119 3.777584 2.484061 1.346344 2.439649 12 H 3.439831 3.922104 3.496097 2.185870 1.090578 13 H 2.183760 3.395156 3.961438 3.467867 2.134481 14 H 4.871336 4.659558 3.483997 2.138906 2.697329 15 S 4.734266 3.855288 2.976942 3.355591 4.403481 16 O 5.049741 4.369646 3.229232 2.964769 3.990226 17 O 4.458008 3.707071 3.370318 3.973891 4.706120 18 H 4.922334 4.224942 2.777880 2.149578 3.454561 19 H 4.041384 2.698289 2.138186 3.485156 4.661749 6 7 8 9 10 6 C 0.000000 7 H 4.927207 0.000000 8 H 2.183355 5.562222 0.000000 9 H 3.442326 3.718357 2.491603 0.000000 10 C 4.223635 1.081026 4.576386 2.641940 0.000000 11 C 3.674068 2.710096 5.301655 4.656293 2.940082 12 H 2.130878 4.932184 4.305461 5.011961 4.659319 13 H 1.088375 6.010324 2.458866 4.305974 5.309791 14 H 4.040064 3.735142 5.931102 5.610333 4.020505 15 S 4.973278 2.729726 5.590406 4.155537 2.648660 16 O 4.885003 2.908905 6.026153 4.945598 3.139189 17 O 4.917017 3.742247 5.103825 3.829956 3.287162 18 H 4.605321 2.097100 6.006550 4.930524 2.703825 19 H 4.877098 1.801814 4.760779 2.434516 1.080674 11 12 13 14 15 11 C 0.000000 12 H 2.634319 0.000000 13 H 4.571695 2.494679 0.000000 14 H 1.081477 2.430220 4.759924 0.000000 15 S 3.428785 5.023697 5.924916 4.190121 0.000000 16 O 2.569212 4.335905 5.787133 3.079701 1.417180 17 O 4.424241 5.431738 5.765437 5.176745 1.412356 18 H 1.082115 3.716424 5.564122 1.800503 3.205496 19 H 4.020596 5.611212 5.935278 5.100688 3.083277 16 17 18 19 16 O 0.000000 17 O 2.617573 0.000000 18 H 2.374346 4.422987 0.000000 19 H 3.910698 3.433470 3.729600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500574 0.7584719 0.6541740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8377916172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104317588996E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.09D-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 -0.000126641 -0.000153536 -0.000303272 2 6 0.000026994 0.000074048 -0.000031060 3 6 0.000459423 0.000291646 0.000342594 4 6 0.000704288 0.000275636 0.000410635 5 6 0.000699383 0.000081002 0.000360969 6 6 0.000217281 -0.000125969 -0.000057470 7 1 0.000065948 0.000055300 0.000049989 8 1 -0.000047729 -0.000021356 -0.000054067 9 1 -0.000016376 0.000009259 -0.000011616 10 6 0.000764077 0.000553390 0.000823415 11 6 0.001056157 0.000489693 0.000690756 12 1 0.000086539 0.000004507 0.000052705 13 1 0.000009089 -0.000024324 -0.000015783 14 1 0.000128852 0.000035015 0.000110314 15 16 -0.001655838 -0.000818486 -0.001592905 16 8 -0.002197329 -0.000368359 -0.000486634 17 8 -0.000315412 -0.000459817 -0.000413618 18 1 0.000075621 0.000044007 0.000031540 19 1 0.000065673 0.000058346 0.000093509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197329 RMS 0.000547721 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 = 0.005579414 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.45546 # 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 2.546197 -1.182526 -0.239887 2 6 0 1.478155 -1.392199 0.554920 3 6 0 0.574174 -0.300824 0.950911 4 6 0 0.876065 1.053716 0.424146 5 6 0 2.049112 1.192163 -0.452324 6 6 0 2.838375 0.145403 -0.763228 7 1 0 -1.137253 0.207842 2.145538 8 1 0 3.219691 -1.990989 -0.522818 9 1 0 1.242383 -2.383763 0.941495 10 6 0 -0.493052 -0.557298 1.735692 11 6 0 0.104217 2.124372 0.687995 12 1 0 2.247573 2.191145 -0.842186 13 1 0 3.706480 0.249313 -1.411460 14 1 0 0.288692 3.104461 0.269884 15 16 0 -2.108941 -0.302346 -0.374058 16 8 0 -1.966713 1.100133 -0.510022 17 8 0 -1.808288 -1.429782 -1.168813 18 1 0 -0.776656 2.098211 1.315895 19 1 0 -0.724895 -1.545674 2.105850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347737 0.000000 3 C 2.466631 1.471424 0.000000 4 C 2.868982 2.522324 1.484385 0.000000 5 C 2.435440 2.831865 2.524583 1.470852 0.000000 6 C 1.456932 2.439658 2.874716 2.466891 1.347332 7 H 4.603388 3.454064 2.148222 2.780673 4.227375 8 H 1.089614 2.133780 3.468039 3.957216 3.392297 9 H 2.130391 1.090059 2.187516 3.495441 3.921835 10 C 3.678431 2.444778 1.349308 2.487971 3.782938 11 C 4.214238 3.777789 2.484263 1.345983 2.439663 12 H 3.439999 3.922278 3.496479 2.185949 1.090571 13 H 2.183805 3.395091 3.961665 3.468107 2.134426 14 H 4.871802 4.660045 3.484432 2.138775 2.697693 15 S 4.739518 3.862388 2.992433 3.374359 4.419173 16 O 5.064569 4.383256 3.248556 2.992693 4.017294 17 O 4.459324 3.711249 3.382884 3.988863 4.718843 18 H 4.921894 4.224478 2.777287 2.148877 3.454343 19 H 4.041584 2.698586 2.138017 3.485402 4.662093 6 7 8 9 10 6 C 0.000000 7 H 4.926503 0.000000 8 H 2.183431 5.562189 0.000000 9 H 3.442376 3.718710 2.491633 0.000000 10 C 4.223363 1.080929 4.576112 2.641678 0.000000 11 C 3.673960 2.709016 5.301740 4.656498 2.940366 12 H 2.130808 4.931230 4.305491 5.012156 4.659444 13 H 1.088397 6.009634 2.458781 4.305957 5.309544 14 H 4.040325 3.733873 5.931505 5.610811 4.020969 15 S 4.982757 2.748242 5.591777 4.158648 2.669671 16 O 4.905557 2.921676 6.037714 4.954062 3.156261 17 O 4.923127 3.757263 5.100278 3.830153 3.305635 18 H 4.604851 2.095671 6.006098 4.929989 2.703403 19 H 4.877319 1.801785 4.761088 2.434810 1.080581 11 12 13 14 15 11 C 0.000000 12 H 2.634366 0.000000 13 H 4.571636 2.494633 0.000000 14 H 1.081398 2.430650 4.760258 0.000000 15 S 3.451809 5.041414 5.932930 4.215406 0.000000 16 O 2.602511 4.365873 5.807030 3.116479 1.416214 17 O 4.442682 5.446816 5.769826 5.198705 1.411786 18 H 1.082072 3.716437 5.563757 1.800457 3.223911 19 H 4.020818 5.611621 5.935531 5.101165 3.100224 16 17 18 19 16 O 0.000000 17 O 2.619079 0.000000 18 H 2.397159 4.436753 0.000000 19 H 3.922396 3.451172 3.728888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436802 0.7540773 0.6509988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4431516680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000507 0.000252 0.000322 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106936828280E-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=8.85D-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 -0.000119710 -0.000139226 -0.000278659 2 6 0.000012785 0.000072832 -0.000040968 3 6 0.000422552 0.000275038 0.000301854 4 6 0.000659779 0.000255672 0.000371378 5 6 0.000672262 0.000074496 0.000348251 6 6 0.000220522 -0.000112950 -0.000029991 7 1 0.000060739 0.000052460 0.000046120 8 1 -0.000045890 -0.000018511 -0.000049468 9 1 -0.000017410 0.000009476 -0.000012709 10 6 0.000670303 0.000515579 0.000700712 11 6 0.000954127 0.000442217 0.000584951 12 1 0.000083418 0.000002929 0.000051800 13 1 0.000011422 -0.000022131 -0.000010842 14 1 0.000114150 0.000031108 0.000091459 15 16 -0.001523429 -0.000780789 -0.001364271 16 8 -0.002014433 -0.000361515 -0.000410338 17 8 -0.000286318 -0.000391631 -0.000406161 18 1 0.000070043 0.000041684 0.000028884 19 1 0.000055088 0.000053261 0.000077997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014433 RMS 0.000495823 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 = 0.005559014 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.72127 # 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 2.544660 -1.184364 -0.243336 2 6 0 1.478304 -1.391368 0.554262 3 6 0 0.579206 -0.297351 0.954754 4 6 0 0.884224 1.057230 0.428794 5 6 0 2.057664 1.193273 -0.447858 6 6 0 2.841447 0.143926 -0.763539 7 1 0 -1.128891 0.215859 2.151083 8 1 0 3.213711 -1.994961 -0.530600 9 1 0 1.239653 -2.382797 0.939449 10 6 0 -0.484642 -0.550752 1.744292 11 6 0 0.116353 2.129729 0.695167 12 1 0 2.260304 2.192661 -0.834494 13 1 0 3.708862 0.245883 -1.413038 14 1 0 0.305769 3.110957 0.282152 15 16 0 -2.116142 -0.306186 -0.380254 16 8 0 -1.985698 1.096808 -0.513713 17 8 0 -1.810977 -1.433352 -1.172761 18 1 0 -0.767202 2.103603 1.319228 19 1 0 -0.717391 -1.537954 2.116758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347638 0.000000 3 C 2.466824 1.471613 0.000000 4 C 2.869416 2.522758 1.484775 0.000000 5 C 2.435601 2.832009 2.524899 1.471050 0.000000 6 C 1.457068 2.439649 2.874889 2.467085 1.347257 7 H 4.603134 3.454053 2.147600 2.779715 4.226579 8 H 1.089594 2.133749 3.468251 3.957627 3.392362 9 H 2.130320 1.090071 2.187581 3.495838 3.921994 10 C 3.678151 2.444578 1.348835 2.487958 3.782917 11 C 4.214342 3.777948 2.484419 1.345673 2.439702 12 H 3.440150 3.922427 3.496807 2.186023 1.090563 13 H 2.183845 3.395033 3.961854 3.468316 2.134380 14 H 4.872222 4.660452 3.484784 2.138670 2.698066 15 S 4.744788 3.869235 3.007861 3.393473 4.435494 16 O 5.079467 4.396691 3.267844 3.020983 4.045048 17 O 4.460649 3.715338 3.395555 4.004008 4.731915 18 H 4.921459 4.224014 2.776731 2.148249 3.454151 19 H 4.041787 2.698881 2.137876 3.485595 4.662380 6 7 8 9 10 6 C 0.000000 7 H 4.925828 0.000000 8 H 2.183501 5.562134 0.000000 9 H 3.442418 3.719015 2.491659 0.000000 10 C 4.223110 1.080846 4.575880 2.641468 0.000000 11 C 3.673878 2.707993 5.301810 4.656648 2.940551 12 H 2.130746 4.930321 4.305521 5.012327 4.659526 13 H 1.088418 6.008970 2.458709 4.305943 5.309316 14 H 4.040595 3.732660 5.931870 5.611195 4.021283 15 S 4.992714 2.766742 5.593021 4.161164 2.689851 16 O 4.926634 2.934507 6.049228 4.962078 3.172729 17 O 4.929535 3.772675 5.096593 3.830042 3.323755 18 H 4.604411 2.094369 6.005643 4.929450 2.702983 19 H 4.877516 1.801768 4.761399 2.435126 1.080495 11 12 13 14 15 11 C 0.000000 12 H 2.634454 0.000000 13 H 4.571600 2.494591 0.000000 14 H 1.081327 2.431125 4.760605 0.000000 15 S 3.474801 5.060025 5.941557 4.240437 0.000000 16 O 2.635704 4.396854 5.827596 3.152938 1.415351 17 O 4.460863 5.462391 5.774615 5.219974 1.411274 18 H 1.082037 3.716482 5.563412 1.800432 3.242678 19 H 4.020939 5.611955 5.935760 5.101471 3.115898 16 17 18 19 16 O 0.000000 17 O 2.620416 0.000000 18 H 2.420340 4.450789 0.000000 19 H 3.933185 3.468112 3.728199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376766 0.7496785 0.6477601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0531444041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109309318904E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-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 -0.000110003 -0.000124777 -0.000252467 2 6 -0.000001614 0.000070478 -0.000051936 3 6 0.000384585 0.000257528 0.000261085 4 6 0.000614297 0.000236563 0.000332036 5 6 0.000642110 0.000067747 0.000332133 6 6 0.000223684 -0.000100882 -0.000003822 7 1 0.000055829 0.000049356 0.000042189 8 1 -0.000043410 -0.000015720 -0.000044594 9 1 -0.000018470 0.000009643 -0.000014086 10 6 0.000587375 0.000478287 0.000593893 11 6 0.000863756 0.000401124 0.000493525 12 1 0.000079725 0.000001262 0.000050175 13 1 0.000013664 -0.000020108 -0.000006177 14 1 0.000101753 0.000027708 0.000075993 15 16 -0.001398626 -0.000741207 -0.001161528 16 8 -0.001845872 -0.000353616 -0.000342058 17 8 -0.000259621 -0.000331401 -0.000394907 18 1 0.000064806 0.000039466 0.000025830 19 1 0.000046029 0.000048551 0.000064717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845872 RMS 0.000448785 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 = 0.005669405 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.98709 # 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 2.543120 -1.186189 -0.246760 2 6 0 1.478257 -1.390487 0.553379 3 6 0 0.584242 -0.293753 0.958394 4 6 0 0.892596 1.060799 0.433358 5 6 0 2.066632 1.194410 -0.443165 6 6 0 2.844891 0.142453 -0.763523 7 1 0 -1.120365 0.224099 2.156669 8 1 0 3.207606 -1.998968 -0.538350 9 1 0 1.236465 -2.381792 0.936955 10 6 0 -0.476529 -0.544060 1.752337 11 6 0 0.128480 2.135118 0.701841 12 1 0 2.273709 2.194197 -0.826381 13 1 0 3.711831 0.242452 -1.413992 14 1 0 0.322630 3.117277 0.293436 15 16 0 -2.123432 -0.310227 -0.386060 16 8 0 -2.004893 1.093276 -0.517090 17 8 0 -1.813668 -1.436683 -1.176976 18 1 0 -0.757487 2.109292 1.322436 19 1 0 -0.710468 -1.530161 2.126741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.466990 1.471776 0.000000 4 C 2.869799 2.523135 1.485112 0.000000 5 C 2.435747 2.832133 2.525169 1.471226 0.000000 6 C 1.457189 2.439636 2.875031 2.467253 1.347193 7 H 4.602880 3.454021 2.147026 2.778827 4.225825 8 H 1.089576 2.133722 3.468435 3.957987 3.392425 9 H 2.130257 1.090082 2.187638 3.496182 3.922133 10 C 3.677907 2.444408 1.348419 2.487927 3.782879 11 C 4.214428 3.778072 2.484543 1.345406 2.439755 12 H 3.440284 3.922556 3.497087 2.186093 1.090555 13 H 2.183880 3.394981 3.962013 3.468498 2.134340 14 H 4.872598 4.660792 3.485074 2.138584 2.698434 15 S 4.750097 3.875780 3.023133 3.412856 4.452396 16 O 5.094454 4.409911 3.287023 3.049565 4.073452 17 O 4.462023 3.719278 3.408235 4.019260 4.745298 18 H 4.921034 4.223559 2.776219 2.147690 3.453984 19 H 4.041987 2.699165 2.137759 3.485747 4.662616 6 7 8 9 10 6 C 0.000000 7 H 4.925184 0.000000 8 H 2.183564 5.562058 0.000000 9 H 3.442451 3.719276 2.491681 0.000000 10 C 4.222876 1.080776 4.575681 2.641298 0.000000 11 C 3.673811 2.707053 5.301863 4.656756 2.940675 12 H 2.130693 4.929464 4.305550 5.012475 4.659576 13 H 1.088437 6.008334 2.458650 4.305931 5.309106 14 H 4.040859 3.731535 5.932194 5.611503 4.021497 15 S 5.003162 2.785160 5.594194 4.163011 2.709190 16 O 4.948251 2.947345 6.060740 4.969582 3.188583 17 O 4.936272 3.788410 5.092857 3.829523 3.341495 18 H 4.603999 2.093222 6.005189 4.928922 2.702596 19 H 4.877688 1.801760 4.761701 2.435449 1.080417 11 12 13 14 15 11 C 0.000000 12 H 2.634570 0.000000 13 H 4.571579 2.494552 0.000000 14 H 1.081261 2.431620 4.760947 0.000000 15 S 3.497763 5.079456 5.950831 4.265292 0.000000 16 O 2.668802 4.428783 5.848869 3.189184 1.414581 17 O 4.478800 5.478399 5.779862 5.240652 1.410817 18 H 1.082009 3.716554 5.563087 1.800424 3.261723 19 H 4.021000 5.612226 5.935965 5.101664 3.130315 16 17 18 19 16 O 0.000000 17 O 2.621585 0.000000 18 H 2.443801 4.465032 0.000000 19 H 3.943069 3.484298 3.727564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320612 0.7452835 0.6444612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6683164109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000041 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111459293190E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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 -0.000098478 -0.000110642 -0.000226103 2 6 -0.000015424 0.000067408 -0.000062962 3 6 0.000347028 0.000239758 0.000221749 4 6 0.000569194 0.000218434 0.000293858 5 6 0.000610111 0.000061098 0.000314005 6 6 0.000226462 -0.000090054 0.000020311 7 1 0.000051277 0.000046130 0.000038288 8 1 -0.000040490 -0.000013083 -0.000039723 9 1 -0.000019439 0.000009834 -0.000015583 10 6 0.000514506 0.000442504 0.000501404 11 6 0.000783406 0.000364949 0.000415047 12 1 0.000075655 -0.000000386 0.000048074 13 1 0.000015727 -0.000018286 -0.000001883 14 1 0.000091196 0.000024686 0.000063360 15 16 -0.001282060 -0.000700275 -0.000984703 16 8 -0.001691345 -0.000344643 -0.000280934 17 8 -0.000235568 -0.000279004 -0.000380264 18 1 0.000059901 0.000037283 0.000022620 19 1 0.000038341 0.000044289 0.000053439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691345 RMS 0.000406441 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 = 0.005888750 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 4.25290 # 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 2.541613 -1.187986 -0.250117 2 6 0 1.477993 -1.389564 0.552236 3 6 0 0.589238 -0.290050 0.961779 4 6 0 0.901140 1.064414 0.437791 5 6 0 2.075991 1.195562 -0.438277 6 6 0 2.848730 0.140994 -0.763146 7 1 0 -1.111708 0.232541 2.162252 8 1 0 3.201454 -2.002982 -0.545978 9 1 0 1.232777 -2.380759 0.933944 10 6 0 -0.468714 -0.537240 1.759829 11 6 0 0.140607 2.140545 0.708026 12 1 0 2.287731 2.195728 -0.817914 13 1 0 3.715436 0.239033 -1.414256 14 1 0 0.339344 3.123462 0.303829 15 16 0 -2.130798 -0.314453 -0.391476 16 8 0 -2.024285 1.089542 -0.520124 17 8 0 -1.816362 -1.439778 -1.181432 18 1 0 -0.747555 2.115263 1.325457 19 1 0 -0.704108 -1.522308 2.135829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467134 1.471918 0.000000 4 C 2.870135 2.523462 1.485402 0.000000 5 C 2.435880 2.832241 2.525398 1.471383 0.000000 6 C 1.457295 2.439621 2.875147 2.467399 1.347137 7 H 4.602627 3.453973 2.146499 2.778010 4.225114 8 H 1.089560 2.133699 3.468593 3.958302 3.392484 9 H 2.130201 1.090092 2.187689 3.496479 3.922253 10 C 3.677692 2.444260 1.348054 2.487887 3.782829 11 C 4.214497 3.778166 2.484643 1.345175 2.439818 12 H 3.440403 3.922665 3.497324 2.186161 1.090546 13 H 2.183911 3.394932 3.962144 3.468658 2.134306 14 H 4.872928 4.661075 3.485313 2.138513 2.698789 15 S 4.755467 3.881988 3.038172 3.432435 4.469832 16 O 5.109546 4.422880 3.306026 3.078367 4.102462 17 O 4.463484 3.723023 3.420838 4.034560 4.758960 18 H 4.920622 4.223121 2.775754 2.147192 3.453841 19 H 4.042179 2.699436 2.137662 3.485869 4.662809 6 7 8 9 10 6 C 0.000000 7 H 4.924572 0.000000 8 H 2.183622 5.561964 0.000000 9 H 3.442478 3.719502 2.491701 0.000000 10 C 4.222657 1.080717 4.575508 2.641159 0.000000 11 C 3.673755 2.706205 5.301898 4.656830 2.940764 12 H 2.130646 4.928659 4.305578 5.012601 4.659599 13 H 1.088456 6.007726 2.458600 4.305920 5.308910 14 H 4.041110 3.730510 5.932475 5.611748 4.021645 15 S 5.014107 2.803440 5.595347 4.164132 2.727686 16 O 4.970420 2.960133 6.072290 4.976521 3.203812 17 O 4.943368 3.804394 5.089152 3.828513 3.358831 18 H 4.603615 2.092241 6.004738 4.928409 2.702259 19 H 4.877836 1.801758 4.761990 2.435773 1.080345 11 12 13 14 15 11 C 0.000000 12 H 2.634706 0.000000 13 H 4.571567 2.494518 0.000000 14 H 1.081201 2.432120 4.761275 0.000000 15 S 3.520682 5.099633 5.960778 4.290024 0.000000 16 O 2.701799 4.461592 5.870880 3.225286 1.413894 17 O 4.496498 5.494782 5.785620 5.260820 1.410410 18 H 1.081986 3.716649 5.562783 1.800427 3.280966 19 H 4.021027 5.612441 5.936143 5.101783 3.143506 16 17 18 19 16 O 0.000000 17 O 2.622598 0.000000 18 H 2.467451 4.479415 0.000000 19 H 3.952052 3.499734 3.726998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268464 0.7408993 0.6411059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2892001994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000516 0.000267 0.000277 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113409421980E-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 -0.000086056 -0.000097160 -0.000200657 2 6 -0.000027943 0.000063976 -0.000073213 3 6 0.000311038 0.000222212 0.000184958 4 6 0.000525480 0.000201326 0.000257800 5 6 0.000577292 0.000054792 0.000295099 6 6 0.000228456 -0.000080575 0.000041835 7 1 0.000047100 0.000042866 0.000034478 8 1 -0.000037319 -0.000010660 -0.000035057 9 1 -0.000020220 0.000010107 -0.000017062 10 6 0.000450691 0.000408667 0.000421596 11 6 0.000711459 0.000332600 0.000347750 12 1 0.000071379 -0.000001946 0.000045720 13 1 0.000017522 -0.000016677 0.000001980 14 1 0.000082084 0.000021955 0.000053026 15 16 -0.001174012 -0.000658487 -0.000832398 16 8 -0.001549919 -0.000334712 -0.000226294 17 8 -0.000214169 -0.000233864 -0.000362854 18 1 0.000055293 0.000035103 0.000019388 19 1 0.000031844 0.000040478 0.000043904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549919 RMS 0.000368461 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 = 0.006209081 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 4.51872 # 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 2.540168 -1.189748 -0.253374 2 6 0 1.477501 -1.388603 0.550805 3 6 0 0.594158 -0.286260 0.964868 4 6 0 0.909822 1.068064 0.442058 5 6 0 2.085714 1.196720 -0.433219 6 6 0 2.852984 0.139554 -0.762381 7 1 0 -1.102952 0.241164 2.167790 8 1 0 3.195320 -2.006974 -0.553414 9 1 0 1.228566 -2.379706 0.930368 10 6 0 -0.461193 -0.530311 1.766771 11 6 0 0.152732 2.146010 0.713728 12 1 0 2.302318 2.197237 -0.809144 13 1 0 3.719714 0.235636 -1.413780 14 1 0 0.355957 3.129536 0.313410 15 16 0 -2.138225 -0.318849 -0.396509 16 8 0 -2.043855 1.085613 -0.522790 17 8 0 -1.819060 -1.442644 -1.186099 18 1 0 -0.737456 2.121489 1.328234 19 1 0 -0.698290 -1.514407 2.144055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467257 1.472041 0.000000 4 C 2.870430 2.523747 1.485654 0.000000 5 C 2.436001 2.832334 2.525591 1.471524 0.000000 6 C 1.457389 2.439605 2.875239 2.467526 1.347090 7 H 4.602376 3.453914 2.146015 2.777260 4.224443 8 H 1.089544 2.133679 3.468729 3.958577 3.392540 9 H 2.130152 1.090102 2.187735 3.496737 3.922358 10 C 3.677501 2.444130 1.347730 2.487841 3.782767 11 C 4.214549 3.778233 2.484726 1.344975 2.439889 12 H 3.440511 3.922758 3.497525 2.186226 1.090537 13 H 2.183939 3.394888 3.962252 3.468799 2.134277 14 H 4.873216 4.661308 3.485512 2.138453 2.699128 15 S 4.760915 3.887834 3.052920 3.452145 4.487756 16 O 5.124755 4.435572 3.324796 3.107321 4.132034 17 O 4.465065 3.726537 3.433294 4.049858 4.772875 18 H 4.920223 4.222697 2.775335 2.146750 3.453723 19 H 4.042361 2.699692 2.137581 3.485968 4.662963 6 7 8 9 10 6 C 0.000000 7 H 4.923987 0.000000 8 H 2.183676 5.561854 0.000000 9 H 3.442499 3.719698 2.491718 0.000000 10 C 4.222452 1.080669 4.575356 2.641045 0.000000 11 C 3.673707 2.705453 5.301912 4.656873 2.940833 12 H 2.130605 4.927902 4.305605 5.012709 4.659598 13 H 1.088473 6.007144 2.458560 4.305910 5.308725 14 H 4.041344 3.729589 5.932715 5.611937 4.021750 15 S 5.025551 2.821530 5.596524 4.164495 2.745347 16 O 4.993141 2.972812 6.083912 4.982855 3.218403 17 O 4.950847 3.820550 5.085545 3.826950 3.375736 18 H 4.603259 2.091426 6.004293 4.927910 2.701977 19 H 4.877961 1.801762 4.762264 2.436094 1.080279 11 12 13 14 15 11 C 0.000000 12 H 2.634860 0.000000 13 H 4.571562 2.494488 0.000000 14 H 1.081146 2.432619 4.761586 0.000000 15 S 3.543534 5.120486 5.971410 4.314659 0.000000 16 O 2.734668 4.495211 5.893645 3.261280 1.413281 17 O 4.513950 5.511496 5.791933 5.280536 1.410048 18 H 1.081967 3.716766 5.562503 1.800438 3.300323 19 H 4.021036 5.612605 5.936295 5.101853 3.155509 16 17 18 19 16 O 0.000000 17 O 2.623470 0.000000 18 H 2.491185 4.493860 0.000000 19 H 3.960140 3.514428 3.726505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220423 0.7365324 0.6376986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9162969017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000521 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115180344199E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073525 -0.000084551 -0.000176879 2 6 -0.000038627 0.000060442 -0.000082107 3 6 0.000277390 0.000205227 0.000151447 4 6 0.000483820 0.000185243 0.000224485 5 6 0.000544483 0.000048965 0.000276371 6 6 0.000229320 -0.000072422 0.000060435 7 1 0.000043281 0.000039612 0.000030804 8 1 -0.000034069 -0.000008473 -0.000030739 9 1 -0.000020732 0.000010491 -0.000018411 10 6 0.000394893 0.000376878 0.000352890 11 6 0.000646481 0.000303283 0.000289861 12 1 0.000067039 -0.000003382 0.000043301 13 1 0.000018972 -0.000015281 0.000005370 14 1 0.000074096 0.000019460 0.000044513 15 16 -0.001074503 -0.000616344 -0.000702352 16 8 -0.001420327 -0.000323984 -0.000177603 17 8 -0.000195293 -0.000195151 -0.000343411 18 1 0.000050931 0.000032908 0.000016171 19 1 0.000026370 0.000037078 0.000035856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420327 RMS 0.000334428 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 = 0.006621698 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 4.78454 # 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 2.538812 -1.191464 -0.256509 2 6 0 1.476779 -1.387608 0.549073 3 6 0 0.598978 -0.282396 0.967633 4 6 0 0.918609 1.071741 0.446132 5 6 0 2.095782 1.197877 -0.428005 6 6 0 2.857663 0.138136 -0.761212 7 1 0 -1.094126 0.249945 2.173242 8 1 0 3.189258 -2.010925 -0.560611 9 1 0 1.223826 -2.378636 0.926198 10 6 0 -0.453964 -0.523291 1.773168 11 6 0 0.164840 2.151506 0.718945 12 1 0 2.317429 2.198709 -0.800104 13 1 0 3.724686 0.232266 -1.412533 14 1 0 0.372490 3.135515 0.322237 15 16 0 -2.145702 -0.323394 -0.401170 16 8 0 -2.063579 1.081499 -0.525059 17 8 0 -1.821769 -1.445289 -1.190947 18 1 0 -0.727248 2.127936 1.330698 19 1 0 -0.692992 -1.506469 2.151451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467364 1.472148 0.000000 4 C 2.870690 2.523995 1.485872 0.000000 5 C 2.436111 2.832416 2.525754 1.471652 0.000000 6 C 1.457473 2.439587 2.875310 2.467636 1.347049 7 H 4.602128 3.453846 2.145572 2.776573 4.223810 8 H 1.089530 2.133661 3.468847 3.958815 3.392593 9 H 2.130108 1.090112 2.187778 3.496959 3.922450 10 C 3.677330 2.444017 1.347443 2.487792 3.782695 11 C 4.214582 3.778276 2.484795 1.344800 2.439967 12 H 3.440608 3.922836 3.497693 2.186289 1.090528 13 H 2.183964 3.394846 3.962338 3.468923 2.134252 14 H 4.873463 4.661497 3.485678 2.138401 2.699451 15 S 4.766460 3.893312 3.067340 3.471935 4.506126 16 O 5.140085 4.447964 3.343284 3.136360 4.162120 17 O 4.466796 3.729800 3.445548 4.065113 4.787025 18 H 4.919837 4.222289 2.774958 2.146358 3.453628 19 H 4.042530 2.699934 2.137514 3.486049 4.663082 6 7 8 9 10 6 C 0.000000 7 H 4.923429 0.000000 8 H 2.183727 5.561732 0.000000 9 H 3.442516 3.719873 2.491734 0.000000 10 C 4.222255 1.080629 4.575222 2.640955 0.000000 11 C 3.673665 2.704794 5.301906 4.656887 2.940892 12 H 2.130570 4.927187 4.305632 5.012801 4.659574 13 H 1.088490 6.006584 2.458528 4.305900 5.308548 14 H 4.041562 3.728766 5.932913 5.612077 4.021826 15 S 5.037490 2.839388 5.597767 4.164089 2.762187 16 O 5.016405 2.985322 6.095625 4.988558 3.232345 17 O 4.958729 3.836802 5.082092 3.824798 3.392189 18 H 4.602932 2.090772 6.003853 4.927423 2.701752 19 H 4.878061 1.801770 4.762523 2.436413 1.080219 11 12 13 14 15 11 C 0.000000 12 H 2.635029 0.000000 13 H 4.571563 2.494463 0.000000 14 H 1.081096 2.433114 4.761880 0.000000 15 S 3.566286 5.141955 5.982732 4.339201 0.000000 16 O 2.767365 4.529574 5.917163 3.297169 1.412734 17 O 4.531141 5.528512 5.798832 5.299836 1.409727 18 H 1.081952 3.716906 5.562248 1.800454 3.319698 19 H 4.021037 5.612723 5.936418 5.101891 3.166371 16 17 18 19 16 O 0.000000 17 O 2.624221 0.000000 18 H 2.514885 4.508282 0.000000 19 H 3.967341 3.528385 3.726085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176562 0.7321876 0.6342443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5500604242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000524 0.000276 0.000248 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116790473340E-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=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061469 -0.000072912 -0.000155215 2 6 -0.000047173 0.000056985 -0.000089309 3 6 0.000246562 0.000188986 0.000121592 4 6 0.000444593 0.000170142 0.000194224 5 6 0.000512307 0.000043676 0.000258494 6 6 0.000228814 -0.000065487 0.000076013 7 1 0.000039789 0.000036405 0.000027310 8 1 -0.000030872 -0.000006518 -0.000026839 9 1 -0.000020929 0.000010998 -0.000019561 10 6 0.000346120 0.000347074 0.000293841 11 6 0.000587238 0.000276423 0.000239710 12 1 0.000062739 -0.000004691 0.000040955 13 1 0.000020031 -0.000014083 0.000008285 14 1 0.000066985 0.000017160 0.000037435 15 16 -0.000983352 -0.000574321 -0.000591932 16 8 -0.001301208 -0.000312615 -0.000134387 17 8 -0.000178720 -0.000161960 -0.000322668 18 1 0.000046777 0.000030700 0.000012983 19 1 0.000021768 0.000034039 0.000029071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301208 RMS 0.000303898 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 = 0.007140554 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.05035 # 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 2.537563 -1.193131 -0.259510 2 6 0 1.475831 -1.386582 0.547032 3 6 0 0.603681 -0.278475 0.970058 4 6 0 0.927478 1.075435 0.449996 5 6 0 2.106178 1.199028 -0.422641 6 6 0 2.862771 0.136744 -0.759630 7 1 0 -1.085259 0.258858 2.178567 8 1 0 3.183310 -2.014820 -0.567544 9 1 0 1.218565 -2.377546 0.921424 10 6 0 -0.447021 -0.516196 1.779026 11 6 0 0.176910 2.157021 0.723667 12 1 0 2.333031 2.200139 -0.790806 13 1 0 3.730363 0.228925 -1.410501 14 1 0 0.388946 3.141404 0.330349 15 16 0 -2.153224 -0.328071 -0.405476 16 8 0 -2.083428 1.077212 -0.526908 17 8 0 -1.824493 -1.447721 -1.195945 18 1 0 -0.717001 2.134564 1.332774 19 1 0 -0.688190 -1.498505 2.158048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347297 0.000000 3 C 2.467454 1.472242 0.000000 4 C 2.870916 2.524209 1.486062 0.000000 5 C 2.436213 2.832487 2.525890 1.471768 0.000000 6 C 1.457549 2.439568 2.875364 2.467731 1.347013 7 H 4.601883 3.453775 2.145167 2.775944 4.223206 8 H 1.089517 2.133647 3.468947 3.959020 3.392644 9 H 2.130070 1.090121 2.187818 3.497149 3.922531 10 C 3.677174 2.443919 1.347188 2.487742 3.782612 11 C 4.214598 3.778295 2.484851 1.344648 2.440050 12 H 3.440696 3.922903 3.497831 2.186350 1.090518 13 H 2.183987 3.394807 3.962405 3.469033 2.134232 14 H 4.873672 4.661644 3.485816 2.138355 2.699759 15 S 4.772118 3.898430 3.081409 3.491759 4.524912 16 O 5.155532 4.460039 3.361451 3.165422 4.192673 17 O 4.468697 3.732806 3.457562 4.080291 4.801401 18 H 4.919462 4.221891 2.774621 2.146011 3.453555 19 H 4.042688 2.700164 2.137458 3.486114 4.663168 6 7 8 9 10 6 C 0.000000 7 H 4.922892 0.000000 8 H 2.183774 5.561602 0.000000 9 H 3.442530 3.720033 2.491749 0.000000 10 C 4.222065 1.080597 4.575103 2.640887 0.000000 11 C 3.673628 2.704224 5.301879 4.656872 2.940946 12 H 2.130539 4.926506 4.305659 5.012880 4.659528 13 H 1.088505 6.006040 2.458503 4.305890 5.308373 14 H 4.041763 3.728038 5.933070 5.612170 4.021883 15 S 5.049920 2.856976 5.599106 4.162929 2.778232 16 O 5.040191 2.997606 6.107441 4.993614 3.245629 17 O 4.967026 3.853078 5.078836 3.822045 3.408170 18 H 4.602631 2.090276 6.003417 4.926943 2.701584 19 H 4.878137 1.801780 4.762767 2.436734 1.080163 11 12 13 14 15 11 C 0.000000 12 H 2.635213 0.000000 13 H 4.571570 2.494442 0.000000 14 H 1.081050 2.433605 4.762159 0.000000 15 S 3.588895 5.163992 5.994740 4.363637 0.000000 16 O 2.799831 4.564616 5.941421 3.332929 1.412245 17 O 4.548042 5.545811 5.806341 5.318736 1.409440 18 H 1.081939 3.717067 5.562019 1.800473 3.338984 19 H 4.021035 5.612797 5.936512 5.101908 3.176145 16 17 18 19 16 O 0.000000 17 O 2.624870 0.000000 18 H 2.538411 4.522579 0.000000 19 H 3.973663 3.541614 3.725734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136933 0.7278689 0.6307479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1908885700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118256005632E-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 -0.000050257 -0.000062269 -0.000135819 2 6 -0.000053481 0.000053691 -0.000094741 3 6 0.000218728 0.000173584 0.000095466 4 6 0.000407963 0.000155965 0.000167072 5 6 0.000481175 0.000038917 0.000241869 6 6 0.000226841 -0.000059606 0.000088679 7 1 0.000036594 0.000033266 0.000024006 8 1 -0.000027820 -0.000004772 -0.000023383 9 1 -0.000020799 0.000011618 -0.000020483 10 6 0.000303501 0.000319129 0.000243211 11 6 0.000532728 0.000251606 0.000195863 12 1 0.000058541 -0.000005892 0.000038770 13 1 0.000020692 -0.000013062 0.000010756 14 1 0.000060556 0.000015031 0.000031471 15 16 -0.000900182 -0.000532866 -0.000498453 16 8 -0.001191276 -0.000300715 -0.000096187 17 8 -0.000164219 -0.000133416 -0.000301280 18 1 0.000042806 0.000028483 0.000009831 19 1 0.000017909 0.000031308 0.000023352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191276 RMS 0.000276441 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 = 0.007782929 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.31617 # 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 2.536436 -1.194744 -0.262371 2 6 0 1.474670 -1.385524 0.544684 3 6 0 0.608260 -0.274508 0.972136 4 6 0 0.936406 1.079135 0.453636 5 6 0 2.116890 1.200171 -0.417123 6 6 0 2.868309 0.135378 -0.757633 7 1 0 -1.076378 0.267876 2.183732 8 1 0 3.177505 -2.018645 -0.574203 9 1 0 1.212808 -2.376434 0.916048 10 6 0 -0.440355 -0.509046 1.784357 11 6 0 0.188909 2.162537 0.727876 12 1 0 2.349104 2.201522 -0.781241 13 1 0 3.736743 0.225618 -1.407677 14 1 0 0.405311 3.147201 0.337768 15 16 0 -2.160787 -0.332858 -0.409445 16 8 0 -2.103370 1.072763 -0.528312 17 8 0 -1.827241 -1.449945 -1.201067 18 1 0 -0.706792 2.141327 1.334373 19 1 0 -0.683859 -1.490528 2.163880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472324 0.000000 4 C 2.871113 2.524394 1.486228 0.000000 5 C 2.436306 2.832550 2.526002 1.471874 0.000000 6 C 1.457617 2.439550 2.875401 2.467813 1.346983 7 H 4.601642 3.453702 2.144796 2.775369 4.222627 8 H 1.089505 2.133634 3.469034 3.959194 3.392691 9 H 2.130036 1.090130 2.187857 3.497310 3.922603 10 C 3.677032 2.443833 1.346960 2.487691 3.782517 11 C 4.214595 3.778290 2.484896 1.344514 2.440139 12 H 3.440777 3.922960 3.497942 2.186410 1.090509 13 H 2.184008 3.394770 3.962454 3.469130 2.134215 14 H 4.873843 4.661753 3.485929 2.138313 2.700053 15 S 4.777905 3.903205 3.095124 3.511586 4.544090 16 O 5.171084 4.471785 3.379263 3.194448 4.223646 17 O 4.470789 3.735560 3.469312 4.095367 4.816000 18 H 4.919095 4.221501 2.774317 2.145705 3.453505 19 H 4.042831 2.700383 2.137412 3.486167 4.663222 6 7 8 9 10 6 C 0.000000 7 H 4.922371 0.000000 8 H 2.183818 5.561466 0.000000 9 H 3.442541 3.720184 2.491765 0.000000 10 C 4.221877 1.080571 4.574997 2.640842 0.000000 11 C 3.673594 2.703740 5.301829 4.656827 2.941000 12 H 2.130513 4.925848 4.305685 5.012947 4.659458 13 H 1.088521 6.005508 2.458484 4.305882 5.308196 14 H 4.041948 3.727398 5.933187 5.612219 4.021928 15 S 5.062834 2.874264 5.600569 4.161043 2.793509 16 O 5.064471 3.009608 6.119358 4.998017 3.258247 17 O 4.975748 3.869311 5.075811 3.818698 3.423667 18 H 4.602355 2.089934 6.002982 4.926462 2.701472 19 H 4.878187 1.801791 4.762997 2.437060 1.080111 11 12 13 14 15 11 C 0.000000 12 H 2.635411 0.000000 13 H 4.571582 2.494426 0.000000 14 H 1.081007 2.434095 4.762422 0.000000 15 S 3.611311 5.186562 6.007430 4.387937 0.000000 16 O 2.831988 4.600281 5.966393 3.368510 1.411806 17 O 4.564615 5.563391 5.814474 5.337232 1.409184 18 H 1.081929 3.717250 5.561814 1.800493 3.358064 19 H 4.021034 5.612828 5.936573 5.101912 3.184888 16 17 18 19 16 O 0.000000 17 O 2.625434 0.000000 18 H 2.561611 4.536639 0.000000 19 H 3.979116 3.554129 3.725450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101574 0.7235790 0.6272145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8391222890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000531 0.000282 0.000218 Rot= 1.000000 -0.000011 -0.000016 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119591072503E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 -0.000040070 -0.000052576 -0.000118671 2 6 -0.000057633 0.000050592 -0.000098498 3 6 0.000193867 0.000159031 0.000072912 4 6 0.000373913 0.000142629 0.000142870 5 6 0.000451318 0.000034660 0.000226680 6 6 0.000223475 -0.000054610 0.000098716 7 1 0.000033669 0.000030218 0.000020927 8 1 -0.000024966 -0.000003206 -0.000020359 9 1 -0.000020358 0.000012329 -0.000021166 10 6 0.000266270 0.000292902 0.000199904 11 6 0.000482177 0.000228530 0.000157150 12 1 0.000054486 -0.000007009 0.000036798 13 1 0.000020966 -0.000012195 0.000012827 14 1 0.000054671 0.000013057 0.000026378 15 16 -0.000824506 -0.000492367 -0.000419360 16 8 -0.001089401 -0.000288373 -0.000062547 17 8 -0.000151564 -0.000108724 -0.000279803 18 1 0.000038998 0.000026273 0.000006701 19 1 0.000014690 0.000028840 0.000018541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089401 RMS 0.000251662 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 = 0.008564776 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.58198 # 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 2.535445 -1.196300 -0.265094 2 6 0 1.473313 -1.384436 0.542032 3 6 0 0.612711 -0.270507 0.973866 4 6 0 0.945375 1.082834 0.457046 5 6 0 2.127912 1.201304 -0.411441 6 6 0 2.874275 0.134040 -0.755217 7 1 0 -1.067503 0.276972 2.188708 8 1 0 3.171865 -2.022391 -0.580593 9 1 0 1.206585 -2.375293 0.910081 10 6 0 -0.433954 -0.501858 1.789171 11 6 0 0.200801 2.168036 0.731542 12 1 0 2.365634 2.202859 -0.771389 13 1 0 3.743823 0.222347 -1.404059 14 1 0 0.421554 3.152897 0.344494 15 16 0 -2.168391 -0.337738 -0.413094 16 8 0 -2.123367 1.068167 -0.529248 17 8 0 -1.830022 -1.451964 -1.206290 18 1 0 -0.696709 2.148179 1.335393 19 1 0 -0.679969 -1.482551 2.168978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467595 1.472397 0.000000 4 C 2.871283 2.524552 1.486372 0.000000 5 C 2.436392 2.832607 2.526092 1.471971 0.000000 6 C 1.457680 2.439531 2.875423 2.467883 1.346957 7 H 4.601403 3.453630 2.144456 2.774841 4.222066 8 H 1.089493 2.133624 3.469108 3.959340 3.392736 9 H 2.130007 1.090139 2.187894 3.497444 3.922666 10 C 3.676899 2.443760 1.346756 2.487640 3.782408 11 C 4.214571 3.778261 2.484931 1.344396 2.440234 12 H 3.440851 3.923009 3.498028 2.186469 1.090499 13 H 2.184027 3.394736 3.962486 3.469216 2.134201 14 H 4.873977 4.661824 3.486022 2.138274 2.700335 15 S 4.783838 3.907665 3.108490 3.531389 4.563647 16 O 5.186725 4.483191 3.396693 3.223378 4.254995 17 O 4.473088 3.738076 3.480785 4.110318 4.830824 18 H 4.918732 4.221112 2.774045 2.145435 3.453474 19 H 4.042961 2.700594 2.137374 3.486210 4.663244 6 7 8 9 10 6 C 0.000000 7 H 4.921862 0.000000 8 H 2.183860 5.561325 0.000000 9 H 3.442551 3.720332 2.491781 0.000000 10 C 4.221688 1.080551 4.574902 2.640819 0.000000 11 C 3.673562 2.703340 5.301754 4.656749 2.941058 12 H 2.130491 4.925205 4.305712 5.013005 4.659362 13 H 1.088535 6.004982 2.458471 4.305874 5.308013 14 H 4.042116 3.726843 5.933262 5.612223 4.021967 15 S 5.076229 2.891228 5.602182 4.158472 2.808056 16 O 5.089212 3.021278 6.131367 5.001766 3.270193 17 O 4.984905 3.885443 5.073042 3.814780 3.438676 18 H 4.602100 2.089749 6.002543 4.925974 2.701417 19 H 4.878210 1.801803 4.763213 2.437395 1.080063 11 12 13 14 15 11 C 0.000000 12 H 2.635625 0.000000 13 H 4.571597 2.494415 0.000000 14 H 1.080968 2.434587 4.762670 0.000000 15 S 3.633478 5.209644 6.020795 4.412062 0.000000 16 O 2.863749 4.636517 5.992046 3.403844 1.411413 17 O 4.580811 5.581255 5.823244 5.355304 1.408955 18 H 1.081921 3.717454 5.561632 1.800514 3.376809 19 H 4.021040 5.612817 5.936599 5.101909 3.192663 16 17 18 19 16 O 0.000000 17 O 2.625928 0.000000 18 H 2.584312 4.550339 0.000000 19 H 3.983715 3.565949 3.725231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070517 0.7193194 0.6236491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4950547650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000533 0.000284 0.000202 Rot= 1.000000 -0.000009 -0.000010 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120807988390E-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 -0.000030932 -0.000043763 -0.000103602 2 6 -0.000059833 0.000047663 -0.000100797 3 6 0.000171806 0.000145315 0.000053648 4 6 0.000342331 0.000130080 0.000121342 5 6 0.000422829 0.000030854 0.000212960 6 6 0.000218883 -0.000050326 0.000106488 7 1 0.000030987 0.000027281 0.000018089 8 1 -0.000022330 -0.000001794 -0.000017733 9 1 -0.000019644 0.000013104 -0.000021640 10 6 0.000233797 0.000268261 0.000162973 11 6 0.000434989 0.000206957 0.000122607 12 1 0.000050580 -0.000008079 0.000035061 13 1 0.000020896 -0.000011460 0.000014562 14 1 0.000049228 0.000011226 0.000021975 15 16 -0.000755729 -0.000453161 -0.000352389 16 8 -0.000994681 -0.000275645 -0.000033005 17 8 -0.000140560 -0.000087193 -0.000258646 18 1 0.000035367 0.000024086 0.000003605 19 1 0.000012016 0.000026595 0.000014503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994681 RMS 0.000229221 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 = 0.009512042 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.84780 # 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 2.534601 -1.197797 -0.267682 2 6 0 1.471780 -1.383316 0.539081 3 6 0 0.617036 -0.266484 0.975250 4 6 0 0.954368 1.086522 0.460218 5 6 0 2.139241 1.202426 -0.405578 6 6 0 2.880667 0.132731 -0.752378 7 1 0 -1.058649 0.286117 2.193472 8 1 0 3.166409 -2.026049 -0.586726 9 1 0 1.199930 -2.374120 0.903532 10 6 0 -0.427804 -0.494653 1.793483 11 6 0 0.212537 2.173494 0.734626 12 1 0 2.382617 2.204152 -0.761216 13 1 0 3.751600 0.219114 -1.399643 14 1 0 0.437636 3.158480 0.350511 15 16 0 -2.176041 -0.342691 -0.416440 16 8 0 -2.143380 1.063436 -0.529693 17 8 0 -1.832849 -1.453780 -1.211595 18 1 0 -0.686845 2.155069 1.335719 19 1 0 -0.676486 -1.474589 2.173379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472462 0.000000 4 C 2.871426 2.524685 1.486498 0.000000 5 C 2.436472 2.832658 2.526162 1.472061 0.000000 6 C 1.457737 2.439514 2.875430 2.467942 1.346934 7 H 4.601166 3.453562 2.144144 2.774356 4.221515 8 H 1.089482 2.133616 3.469170 3.959459 3.392778 9 H 2.129982 1.090147 2.187930 3.497552 3.922723 10 C 3.676773 2.443699 1.346572 2.487590 3.782283 11 C 4.214523 3.778204 2.484957 1.344292 2.440333 12 H 3.440921 3.923051 3.498090 2.186526 1.090489 13 H 2.184046 3.394703 3.962501 3.469292 2.134190 14 H 4.874072 4.661859 3.486096 2.138238 2.700607 15 S 4.789936 3.911843 3.121520 3.551145 4.583575 16 O 5.202436 4.494247 3.413713 3.252153 4.286673 17 O 4.475614 3.740374 3.491976 4.125126 4.845884 18 H 4.918366 4.220718 2.773799 2.145198 3.453463 19 H 4.043077 2.700797 2.137342 3.486243 4.663234 6 7 8 9 10 6 C 0.000000 7 H 4.921359 0.000000 8 H 2.183900 5.561181 0.000000 9 H 3.442560 3.720482 2.491799 0.000000 10 C 4.221492 1.080536 4.574816 2.640819 0.000000 11 C 3.673529 2.703024 5.301650 4.656637 2.941126 12 H 2.130474 4.924567 4.305738 5.013054 4.659238 13 H 1.088548 6.004453 2.458463 4.305867 5.307818 14 H 4.042267 3.726372 5.933293 5.612182 4.022006 15 S 5.090105 2.907852 5.603969 4.155262 2.821912 16 O 5.114377 3.032571 6.143455 5.004862 3.281462 17 O 4.994509 3.901423 5.070556 3.810319 3.453197 18 H 4.601863 2.089727 6.002092 4.925470 2.701421 19 H 4.878203 1.801815 4.763416 2.437746 1.080018 11 12 13 14 15 11 C 0.000000 12 H 2.635855 0.000000 13 H 4.571615 2.494410 0.000000 14 H 1.080931 2.435083 4.762906 0.000000 15 S 3.655331 5.233224 6.034835 4.435957 0.000000 16 O 2.895009 4.673274 6.018345 3.438839 1.411058 17 O 4.596574 5.599416 5.832667 5.372915 1.408748 18 H 1.081915 3.717680 5.561467 1.800535 3.395080 19 H 4.021055 5.612762 5.936586 5.101906 3.199535 16 17 18 19 16 O 0.000000 17 O 2.626366 0.000000 18 H 2.606323 4.563543 0.000000 19 H 3.987474 3.577102 3.725077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043807 0.7150906 0.6200564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1589515582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000534 0.000284 0.000185 Rot= 1.000000 -0.000008 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121917546703E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022771 -0.000035714 -0.000090403 2 6 -0.000060361 0.000044875 -0.000101901 3 6 0.000152306 0.000132365 0.000037292 4 6 0.000313043 0.000118276 0.000102156 5 6 0.000395719 0.000027469 0.000200660 6 6 0.000213314 -0.000046662 0.000112404 7 1 0.000028532 0.000024470 0.000015503 8 1 -0.000019909 -0.000000512 -0.000015458 9 1 -0.000018697 0.000013929 -0.000021940 10 6 0.000205531 0.000245105 0.000131598 11 6 0.000390750 0.000186707 0.000091498 12 1 0.000046819 -0.000009126 0.000033559 13 1 0.000020526 -0.000010839 0.000016030 14 1 0.000044149 0.000009526 0.000018119 15 16 -0.000693250 -0.000415484 -0.000295540 16 8 -0.000906418 -0.000262578 -0.000007112 17 8 -0.000131031 -0.000068280 -0.000238139 18 1 0.000031933 0.000021935 0.000000541 19 1 0.000009815 0.000024539 0.000011131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906418 RMS 0.000208836 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 = 0.010649977 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 6.11361 # 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 2.533917 -1.199233 -0.270139 2 6 0 1.470090 -1.382167 0.535834 3 6 0 0.621238 -0.262452 0.976291 4 6 0 0.963366 1.090186 0.463144 5 6 0 2.150875 1.203537 -0.399514 6 6 0 2.887488 0.131454 -0.749110 7 1 0 -1.049829 0.295280 2.198008 8 1 0 3.161157 -2.029611 -0.592615 9 1 0 1.192878 -2.372912 0.896406 10 6 0 -0.421887 -0.487449 1.797312 11 6 0 0.224067 2.178887 0.737078 12 1 0 2.400051 2.205404 -0.750680 13 1 0 3.760075 0.215925 -1.394417 14 1 0 0.453503 3.163933 0.355787 15 16 0 -2.183742 -0.347700 -0.419495 16 8 0 -2.163367 1.058587 -0.529619 17 8 0 -1.835735 -1.455387 -1.216967 18 1 0 -0.677303 2.161943 1.335224 19 1 0 -0.673372 -1.466657 2.177119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871545 2.524794 1.486607 0.000000 5 C 2.436547 2.832704 2.526213 1.472143 0.000000 6 C 1.457790 2.439497 2.875423 2.467989 1.346915 7 H 4.600929 3.453497 2.143857 2.773911 4.220966 8 H 1.089472 2.133609 3.469222 3.959551 3.392817 9 H 2.129962 1.090154 2.187966 3.497634 3.922775 10 C 3.676651 2.443650 1.346406 2.487541 3.782140 11 C 4.214449 3.778118 2.484976 1.344199 2.440437 12 H 3.440986 3.923087 3.498131 2.186583 1.090478 13 H 2.184064 3.394672 3.962499 3.469358 2.134182 14 H 4.874127 4.661855 3.486154 2.138203 2.700871 15 S 4.796219 3.915772 3.134230 3.570834 4.603872 16 O 5.218194 4.504940 3.430296 3.280706 4.318636 17 O 4.478388 3.742480 3.502884 4.139769 4.861190 18 H 4.917990 4.220313 2.773578 2.144990 3.453469 19 H 4.043178 2.700997 2.137315 3.486269 4.663191 6 7 8 9 10 6 C 0.000000 7 H 4.920854 0.000000 8 H 2.183939 5.561034 0.000000 9 H 3.442568 3.720639 2.491819 0.000000 10 C 4.221287 1.080525 4.574737 2.640846 0.000000 11 C 3.673492 2.702795 5.301512 4.656485 2.941207 12 H 2.130461 4.923922 4.305766 5.013097 4.659083 13 H 1.088561 6.003914 2.458460 4.305863 5.307605 14 H 4.042401 3.725983 5.933275 5.612094 4.022050 15 S 5.104469 2.924125 5.605955 4.151463 2.835118 16 O 5.139930 3.043445 6.155606 5.007306 3.292049 17 O 5.004577 3.917211 5.068380 3.805351 3.467240 18 H 4.601637 2.089881 6.001622 4.924942 2.701488 19 H 4.878166 1.801827 4.763608 2.438117 1.079976 11 12 13 14 15 11 C 0.000000 12 H 2.636102 0.000000 13 H 4.571634 2.494410 0.000000 14 H 1.080897 2.435590 4.763127 0.000000 15 S 3.676798 5.257298 6.049554 4.459561 0.000000 16 O 2.925651 4.710503 6.045255 3.473389 1.410739 17 O 4.611836 5.617892 5.842762 5.390017 1.408560 18 H 1.081912 3.717929 5.561317 1.800556 3.412727 19 H 4.021083 5.612662 5.936532 5.101907 3.205572 16 17 18 19 16 O 0.000000 17 O 2.626758 0.000000 18 H 2.627437 4.576104 0.000000 19 H 3.990410 3.587623 3.724989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021504 0.7108928 0.6164412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8310778261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000535 0.000284 0.000167 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122929325236E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-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 -0.000015476 -0.000028344 -0.000078815 2 6 -0.000059492 0.000042179 -0.000102095 3 6 0.000135092 0.000120133 0.000023453 4 6 0.000285874 0.000107198 0.000084971 5 6 0.000369932 0.000024472 0.000189690 6 6 0.000207050 -0.000043514 0.000116871 7 1 0.000026298 0.000021797 0.000013175 8 1 -0.000017683 0.000000662 -0.000013487 9 1 -0.000017565 0.000014792 -0.000022111 10 6 0.000180996 0.000223339 0.000105052 11 6 0.000349158 0.000167634 0.000063241 12 1 0.000043193 -0.000010174 0.000032283 13 1 0.000019899 -0.000010323 0.000017299 14 1 0.000039388 0.000007956 0.000014705 15 16 -0.000636478 -0.000379513 -0.000247115 16 8 -0.000824115 -0.000249235 0.000015549 17 8 -0.000122823 -0.000051532 -0.000218501 18 1 0.000028731 0.000019830 -0.000002493 19 1 0.000008021 0.000022645 0.000008327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824115 RMS 0.000190281 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 = 0.012011856 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.37943 # 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 2.533406 -1.200603 -0.272469 2 6 0 1.468266 -1.380992 0.532293 3 6 0 0.625322 -0.258425 0.976991 4 6 0 0.972350 1.093816 0.465812 5 6 0 2.162814 1.204637 -0.393224 6 6 0 2.894742 0.130213 -0.745398 7 1 0 -1.041045 0.304431 2.202309 8 1 0 3.156128 -2.033068 -0.598274 9 1 0 1.185463 -2.371669 0.888704 10 6 0 -0.416184 -0.480268 1.800674 11 6 0 0.235329 2.184186 0.738834 12 1 0 2.417938 2.206617 -0.739733 13 1 0 3.769256 0.212790 -1.388358 14 1 0 0.469090 3.169232 0.360273 15 16 0 -2.191501 -0.352746 -0.422270 16 8 0 -2.183280 1.053636 -0.528999 17 8 0 -1.838698 -1.456780 -1.222395 18 1 0 -0.668191 2.168747 1.333768 19 1 0 -0.670588 -1.458774 2.180236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472571 0.000000 4 C 2.871639 2.524881 1.486703 0.000000 5 C 2.436617 2.832747 2.526247 1.472219 0.000000 6 C 1.457840 2.439482 2.875402 2.468026 1.346898 7 H 4.600690 3.453439 2.143592 2.773501 4.220412 8 H 1.089463 2.133604 3.469265 3.959616 3.392853 9 H 2.129946 1.090160 2.188003 3.497691 3.922821 10 C 3.676531 2.443612 1.346255 2.487493 3.781974 11 C 4.214343 3.778000 2.484987 1.344116 2.440547 12 H 3.441049 3.923119 3.498149 2.186639 1.090468 13 H 2.184082 3.394643 3.962480 3.469414 2.134176 14 H 4.874138 4.661811 3.486199 2.138169 2.701128 15 S 4.802713 3.919487 3.146636 3.590430 4.624537 16 O 5.233978 4.515256 3.446412 3.308968 4.350836 17 O 4.481437 3.744420 3.513509 4.154224 4.876758 18 H 4.917594 4.219887 2.773378 2.144808 3.453491 19 H 4.043264 2.701195 2.137292 3.486288 4.663113 6 7 8 9 10 6 C 0.000000 7 H 4.920341 0.000000 8 H 2.183976 5.560884 0.000000 9 H 3.442578 3.720807 2.491842 0.000000 10 C 4.221067 1.080516 4.574664 2.640901 0.000000 11 C 3.673449 2.702659 5.301335 4.656290 2.941308 12 H 2.130453 4.923259 4.305794 5.013134 4.658891 13 H 1.088573 6.003356 2.458462 4.305860 5.307369 14 H 4.042517 3.725680 5.933204 5.611954 4.022104 15 S 5.119330 2.940042 5.608172 4.147119 2.847717 16 O 5.165835 3.053859 6.167805 5.009095 3.301949 17 O 5.015131 3.932774 5.066549 3.799909 3.480814 18 H 4.601418 2.090229 6.001120 4.924377 2.701627 19 H 4.878093 1.801837 4.763789 2.438515 1.079936 11 12 13 14 15 11 C 0.000000 12 H 2.636369 0.000000 13 H 4.571650 2.494418 0.000000 14 H 1.080865 2.436114 4.763335 0.000000 15 S 3.697796 5.281860 6.064964 4.482795 0.000000 16 O 2.955540 4.748155 6.072743 3.507367 1.410449 17 O 4.626515 5.636700 5.853560 5.406544 1.408389 18 H 1.081912 3.718203 5.561176 1.800575 3.429587 19 H 4.021129 5.612513 5.936430 5.101919 3.210843 16 17 18 19 16 O 0.000000 17 O 2.627113 0.000000 18 H 2.647427 4.587864 0.000000 19 H 3.992543 3.597552 3.724972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003700 0.7067259 0.6128082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5117309957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000535 0.000282 0.000148 Rot= 1.000000 -0.000003 0.000006 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123851971472E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008910 -0.000021557 -0.000068587 2 6 -0.000057492 0.000039542 -0.000101649 3 6 0.000119896 0.000108566 0.000011769 4 6 0.000260648 0.000096873 0.000069486 5 6 0.000345411 0.000021854 0.000179964 6 6 0.000200357 -0.000040841 0.000120241 7 1 0.000024265 0.000019265 0.000011092 8 1 -0.000015636 0.000001735 -0.000011785 9 1 -0.000016283 0.000015688 -0.000022199 10 6 0.000159780 0.000202897 0.000082679 11 6 0.000310014 0.000149586 0.000037363 12 1 0.000039684 -0.000011241 0.000031222 13 1 0.000019056 -0.000009901 0.000018439 14 1 0.000034913 0.000006512 0.000011658 15 16 -0.000584864 -0.000345412 -0.000205707 16 8 -0.000747421 -0.000235659 0.000035364 17 8 -0.000115812 -0.000036577 -0.000199872 18 1 0.000025813 0.000017780 -0.000005496 19 1 0.000006581 0.000020891 0.000006017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747421 RMS 0.000173379 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 = 0.013629837 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.64524 # 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 2.533087 -1.201905 -0.274672 2 6 0 1.466327 -1.379794 0.528456 3 6 0 0.629290 -0.254419 0.977350 4 6 0 0.981297 1.097395 0.468207 5 6 0 2.175058 1.205726 -0.386683 6 6 0 2.902441 0.129013 -0.741224 7 1 0 -1.032299 0.313535 2.206369 8 1 0 3.151349 -2.036407 -0.603715 9 1 0 1.177719 -2.370393 0.880418 10 6 0 -0.410673 -0.473136 1.803588 11 6 0 0.246254 2.189359 0.739821 12 1 0 2.436275 2.207795 -0.728324 13 1 0 3.779160 0.209719 -1.381430 14 1 0 0.484319 3.174354 0.363902 15 16 0 -2.199325 -0.357810 -0.424771 16 8 0 -2.203070 1.048604 -0.527801 17 8 0 -1.841756 -1.457947 -1.227866 18 1 0 -0.659628 2.175419 1.331196 19 1 0 -0.668087 -1.450961 2.182767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467738 1.472618 0.000000 4 C 2.871707 2.524945 1.486787 0.000000 5 C 2.436682 2.832788 2.526263 1.472290 0.000000 6 C 1.457888 2.439469 2.875366 2.468052 1.346883 7 H 4.600446 3.453388 2.143347 2.773123 4.219841 8 H 1.089454 2.133600 3.469297 3.959653 3.392885 9 H 2.129935 1.090165 2.188040 3.497721 3.922864 10 C 3.676410 2.443587 1.346116 2.487446 3.781781 11 C 4.214199 3.777844 2.484992 1.344042 2.440662 12 H 3.441109 3.923148 3.498144 2.186695 1.090457 13 H 2.184100 3.394615 3.962442 3.469462 2.134173 14 H 4.874102 4.661724 3.486232 2.138136 2.701383 15 S 4.809445 3.923022 3.158749 3.609901 4.645571 16 O 5.249766 4.525181 3.462024 3.336855 4.383219 17 O 4.484796 3.746223 3.523851 4.168460 4.892600 18 H 4.917170 4.219433 2.773198 2.144649 3.453528 19 H 4.043334 2.701395 2.137272 3.486302 4.662996 6 7 8 9 10 6 C 0.000000 7 H 4.919810 0.000000 8 H 2.184012 5.560729 0.000000 9 H 3.442589 3.720994 2.491869 0.000000 10 C 4.220826 1.080511 4.574595 2.640988 0.000000 11 C 3.673397 2.702624 5.301109 4.656043 2.941434 12 H 2.130449 4.922565 4.305823 5.013165 4.658656 13 H 1.088584 6.002767 2.458469 4.305860 5.307102 14 H 4.042612 3.725466 5.933073 5.611756 4.022174 15 S 5.134702 2.955597 5.610653 4.142275 2.859748 16 O 5.192055 3.063776 6.180036 5.010225 3.311156 17 O 5.026198 3.948081 5.065104 3.794028 3.493932 18 H 4.601199 2.090795 6.000574 4.923764 2.701847 19 H 4.877982 1.801847 4.763960 2.438948 1.079898 11 12 13 14 15 11 C 0.000000 12 H 2.636661 0.000000 13 H 4.571663 2.494433 0.000000 14 H 1.080835 2.436662 4.763530 0.000000 15 S 3.718226 5.306907 6.081083 4.505567 0.000000 16 O 2.984523 4.786173 6.100777 3.540623 1.410187 17 O 4.640520 5.655860 5.865099 5.422413 1.408233 18 H 1.081915 3.718505 5.561039 1.800595 3.445480 19 H 4.021199 5.612309 5.936275 5.101945 3.215419 16 17 18 19 16 O 0.000000 17 O 2.627438 0.000000 18 H 2.666045 4.598649 0.000000 19 H 3.993892 3.606933 3.725033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990525 0.7025902 0.6091627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2012778124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124693450380E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-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 -0.000002958 -0.000015277 -0.000059499 2 6 -0.000054576 0.000036930 -0.000100807 3 6 0.000106465 0.000097621 0.000001888 4 6 0.000237209 0.000087360 0.000055429 5 6 0.000322086 0.000019609 0.000171417 6 6 0.000193479 -0.000038614 0.000122825 7 1 0.000022434 0.000016882 0.000009246 8 1 -0.000013733 0.000002719 -0.000010305 9 1 -0.000014886 0.000016621 -0.000022242 10 6 0.000141509 0.000183723 0.000063912 11 6 0.000273219 0.000132434 0.000013520 12 1 0.000036275 -0.000012336 0.000030367 13 1 0.000018019 -0.000009571 0.000019508 14 1 0.000030695 0.000005188 0.000008911 15 16 -0.000537925 -0.000313285 -0.000170136 16 8 -0.000676103 -0.000221903 0.000052684 17 8 -0.000109886 -0.000023138 -0.000182355 18 1 0.000023238 0.000015783 -0.000008489 19 1 0.000005440 0.000019253 0.000004126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676103 RMS 0.000158004 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 = 0.015555699 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.91104 # 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 2.532983 -1.203134 -0.276747 2 6 0 1.464296 -1.378580 0.524315 3 6 0 0.633147 -0.250454 0.977364 4 6 0 0.990177 1.100907 0.470307 5 6 0 2.187604 1.206803 -0.379863 6 6 0 2.910596 0.127862 -0.736559 7 1 0 -1.023587 0.322552 2.210190 8 1 0 3.146854 -2.039615 -0.608942 9 1 0 1.169680 -2.369090 0.871532 10 6 0 -0.405331 -0.466081 1.806071 11 6 0 0.256763 2.194369 0.739953 12 1 0 2.455057 2.208943 -0.716398 13 1 0 3.789807 0.206728 -1.373586 14 1 0 0.499100 3.179264 0.366594 15 16 0 -2.207219 -0.362871 -0.426999 16 8 0 -2.222678 1.043514 -0.525990 17 8 0 -1.844929 -1.458871 -1.233374 18 1 0 -0.651738 2.181895 1.327341 19 1 0 -0.665823 -1.443244 2.184750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467747 1.472661 0.000000 4 C 2.871749 2.524987 1.486860 0.000000 5 C 2.436743 2.832828 2.526262 1.472356 0.000000 6 C 1.457934 2.439458 2.875314 2.468066 1.346871 7 H 4.600192 3.453344 2.143120 2.772774 4.219244 8 H 1.089445 2.133598 3.469321 3.959660 3.392914 9 H 2.129928 1.090169 2.188078 3.497725 3.922903 10 C 3.676285 2.443575 1.345989 2.487400 3.781555 11 C 4.214011 3.777645 2.484992 1.343974 2.440783 12 H 3.441168 3.923174 3.498116 2.186752 1.090445 13 H 2.184119 3.394588 3.962384 3.469499 2.134172 14 H 4.874011 4.661590 3.486255 2.138103 2.701638 15 S 4.816445 3.926409 3.170576 3.629207 4.666966 16 O 5.265536 4.534695 3.477091 3.364274 4.415722 17 O 4.488502 3.747918 3.533906 4.182441 4.908729 18 H 4.916703 4.218937 2.773036 2.144511 3.453580 19 H 4.043387 2.701598 2.137254 3.486310 4.662836 6 7 8 9 10 6 C 0.000000 7 H 4.919251 0.000000 8 H 2.184047 5.560568 0.000000 9 H 3.442603 3.721204 2.491902 0.000000 10 C 4.220558 1.080507 4.574529 2.641110 0.000000 11 C 3.673332 2.702701 5.300826 4.655737 2.941594 12 H 2.130450 4.921823 4.305853 5.013192 4.658371 13 H 1.088594 6.002135 2.458480 4.305864 5.306795 14 H 4.042686 3.725349 5.932872 5.611495 4.022267 15 S 5.150600 2.970783 5.613436 4.136973 2.871246 16 O 5.218549 3.073156 6.192288 5.010691 3.319659 17 O 5.037813 3.963105 5.064096 3.787742 3.506608 18 H 4.600973 2.091614 5.999969 4.923087 2.702161 19 H 4.877827 1.801854 4.764124 2.439426 1.079862 11 12 13 14 15 11 C 0.000000 12 H 2.636980 0.000000 13 H 4.571670 2.494457 0.000000 14 H 1.080806 2.437244 4.763712 0.000000 15 S 3.737976 5.332429 6.097934 4.527767 0.000000 16 O 3.012425 4.824487 6.129323 3.572983 1.409949 17 O 4.653739 5.675385 5.877426 5.437524 1.408088 18 H 1.081922 3.718840 5.560900 1.800614 3.460211 19 H 4.021298 5.612042 5.936060 5.101992 3.219369 16 17 18 19 16 O 0.000000 17 O 2.627740 0.000000 18 H 2.683021 4.608269 0.000000 19 H 3.994481 3.615813 3.725182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982145 0.6984869 0.6055107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9001900242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000532 0.000275 0.000106 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) = -0.125461247607E-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=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002460 -0.000009444 -0.000051350 2 6 -0.000050907 0.000034325 -0.000099774 3 6 0.000094593 0.000087280 -0.000006467 4 6 0.000215439 0.000078759 0.000042586 5 6 0.000299873 0.000017755 0.000163986 6 6 0.000186644 -0.000036814 0.000124885 7 1 0.000020786 0.000014647 0.000007616 8 1 -0.000011959 0.000003610 -0.000009021 9 1 -0.000013394 0.000017594 -0.000022278 10 6 0.000125847 0.000165777 0.000048221 11 6 0.000238701 0.000116019 -0.000008588 12 1 0.000032950 -0.000013466 0.000029708 13 1 0.000016799 -0.000009333 0.000020567 14 1 0.000026728 0.000003986 0.000006416 15 16 -0.000495255 -0.000283214 -0.000139459 16 8 -0.000609987 -0.000208065 0.000067825 17 8 -0.000104950 -0.000010961 -0.000165980 18 1 0.000021074 0.000013832 -0.000011492 19 1 0.000004555 0.000017713 0.000002598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609987 RMS 0.000144059 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 = 0.017851854 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.17684 # 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 2.533120 -1.204285 -0.278689 2 6 0 1.462197 -1.377357 0.519865 3 6 0 0.636891 -0.246552 0.977027 4 6 0 0.998956 1.104330 0.472085 5 6 0 2.200444 1.207868 -0.372737 6 6 0 2.919220 0.126769 -0.731374 7 1 0 -1.014908 0.331438 2.213772 8 1 0 3.142683 -2.042675 -0.613958 9 1 0 1.161381 -2.367767 0.862028 10 6 0 -0.400137 -0.459137 1.808140 11 6 0 0.266765 2.199174 0.739130 12 1 0 2.474269 2.210062 -0.703902 13 1 0 3.801224 0.203838 -1.364766 14 1 0 0.513324 3.183928 0.368249 15 16 0 -2.215185 -0.367905 -0.428951 16 8 0 -2.242039 1.038396 -0.523529 17 8 0 -1.848238 -1.459535 -1.238907 18 1 0 -0.644656 2.188102 1.322027 19 1 0 -0.663745 -1.435657 2.186223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467743 1.472701 0.000000 4 C 2.871763 2.525005 1.486923 0.000000 5 C 2.436801 2.832867 2.526241 1.472419 0.000000 6 C 1.457979 2.439449 2.875244 2.468067 1.346861 7 H 4.599925 3.453310 2.142907 2.772450 4.218607 8 H 1.089436 2.133597 3.469334 3.959633 3.392938 9 H 2.129927 1.090172 2.188119 3.497698 3.922940 10 C 3.676152 2.443577 1.345872 2.487355 3.781290 11 C 4.213769 3.777395 2.484988 1.343912 2.440912 12 H 3.441226 3.923197 3.498061 2.186810 1.090433 13 H 2.184139 3.394563 3.962303 3.469527 2.134173 14 H 4.873860 4.661402 3.486269 2.138070 2.701897 15 S 4.823744 3.929680 3.182112 3.648293 4.688709 16 O 5.281260 4.543776 3.491561 3.391112 4.448270 17 O 4.492602 3.749535 3.543664 4.196119 4.925151 18 H 4.916181 4.218387 2.772892 2.144393 3.453647 19 H 4.043423 2.701810 2.137237 3.486313 4.662625 6 7 8 9 10 6 C 0.000000 7 H 4.918652 0.000000 8 H 2.184081 5.560398 0.000000 9 H 3.442620 3.721445 2.491942 0.000000 10 C 4.220255 1.080505 4.574464 2.641275 0.000000 11 C 3.673249 2.702904 5.300475 4.655361 2.941795 12 H 2.130457 4.921016 4.305885 5.013215 4.658024 13 H 1.088603 6.001445 2.458497 4.305871 5.306440 14 H 4.042737 3.725338 5.932591 5.611159 4.022390 15 S 5.167038 2.985587 5.616567 4.131256 2.882238 16 O 5.245270 3.081956 6.204547 5.010487 3.327444 17 O 5.050011 3.977815 5.063587 3.781087 3.518847 18 H 4.600735 2.092724 5.999287 4.922327 2.702586 19 H 4.877621 1.801860 4.764281 2.439960 1.079827 11 12 13 14 15 11 C 0.000000 12 H 2.637334 0.000000 13 H 4.571667 2.494492 0.000000 14 H 1.080779 2.437873 4.763881 0.000000 15 S 3.756911 5.358403 6.115539 4.549264 0.000000 16 O 3.039047 4.863012 6.158343 3.604247 1.409733 17 O 4.666050 5.695282 5.890592 5.451758 1.407954 18 H 1.081933 3.719215 5.560756 1.800633 3.473565 19 H 4.021433 5.611704 5.935774 5.102067 3.222762 16 17 18 19 16 O 0.000000 17 O 2.628023 0.000000 18 H 2.698060 4.616518 0.000000 19 H 3.994334 3.624239 3.725430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978769 0.6944185 0.6018598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6090842884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 0.000024 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) = -0.126162526400E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007426 -0.000003996 -0.000043968 2 6 -0.000046621 0.000031711 -0.000098734 3 6 0.000084093 0.000077535 -0.000013548 4 6 0.000195212 0.000071200 0.000030788 5 6 0.000278707 0.000016307 0.000157653 6 6 0.000180020 -0.000035441 0.000126624 7 1 0.000019313 0.000012567 0.000006183 8 1 -0.000010286 0.000004406 -0.000007899 9 1 -0.000011826 0.000018608 -0.000022333 10 6 0.000112486 0.000149022 0.000035149 11 6 0.000206468 0.000100172 -0.000029206 12 1 0.000029691 -0.000014629 0.000029234 13 1 0.000015400 -0.000009186 0.000021667 14 1 0.000023004 0.000002899 0.000004135 15 16 -0.000456512 -0.000255265 -0.000112880 16 8 -0.000548943 -0.000194202 0.000081081 17 8 -0.000100919 0.000000123 -0.000150789 18 1 0.000019402 0.000011915 -0.000014535 19 1 0.000003884 0.000016253 0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548943 RMS 0.000131478 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 = 0.020595979 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.44263 # 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 2.533528 -1.205351 -0.280488 2 6 0 1.460055 -1.376138 0.515097 3 6 0 0.640523 -0.242742 0.976330 4 6 0 1.007592 1.107642 0.473511 5 6 0 2.213561 1.208919 -0.365281 6 6 0 2.928328 0.125745 -0.725631 7 1 0 -1.006260 0.340141 2.217117 8 1 0 3.138888 -2.045569 -0.618754 9 1 0 1.152865 -2.366435 0.851884 10 6 0 -0.395070 -0.452346 1.809809 11 6 0 0.276161 2.203724 0.737247 12 1 0 2.493882 2.211157 -0.690787 13 1 0 3.813436 0.201071 -1.354903 14 1 0 0.526870 3.188300 0.368758 15 16 0 -2.223219 -0.372883 -0.430622 16 8 0 -2.261075 1.033284 -0.520378 17 8 0 -1.851707 -1.459915 -1.244454 18 1 0 -0.638522 2.193960 1.315068 19 1 0 -0.661801 -1.428239 2.187221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467726 1.472737 0.000000 4 C 2.871747 2.524998 1.486978 0.000000 5 C 2.436856 2.832907 2.526201 1.472478 0.000000 6 C 1.458024 2.439444 2.875153 2.468054 1.346852 7 H 4.599638 3.453287 2.142708 2.772150 4.217914 8 H 1.089427 2.133597 3.469337 3.959571 3.392958 9 H 2.129933 1.090174 2.188162 3.497639 3.922974 10 C 3.676009 2.443596 1.345762 2.487310 3.780976 11 C 4.213464 3.777085 2.484979 1.343854 2.441050 12 H 3.441285 3.923219 3.497977 2.186869 1.090420 13 H 2.184160 3.394539 3.962195 3.469544 2.134176 14 H 4.873640 4.661153 3.486275 2.138038 2.702164 15 S 4.831375 3.932863 3.193348 3.667090 4.710774 16 O 5.296909 4.552398 3.505374 3.417239 4.480767 17 O 4.497145 3.751107 3.553112 4.209434 4.941864 18 H 4.915588 4.217769 2.772763 2.144293 3.453730 19 H 4.043438 2.702033 2.137220 3.486311 4.662358 6 7 8 9 10 6 C 0.000000 7 H 4.917999 0.000000 8 H 2.184115 5.560218 0.000000 9 H 3.442642 3.721725 2.491991 0.000000 10 C 4.219908 1.080503 4.574400 2.641489 0.000000 11 C 3.673146 2.703250 5.300041 4.654902 2.942049 12 H 2.130470 4.920122 4.305919 5.013234 4.657604 13 H 1.088611 6.000678 2.458520 4.305884 5.306023 14 H 4.042763 3.725443 5.932217 5.610737 4.022550 15 S 5.184023 2.999986 5.620094 4.125168 2.892745 16 O 5.272158 3.090127 6.216800 5.009608 3.334492 17 O 5.062828 3.992174 5.063647 3.774104 3.530652 18 H 4.600476 2.094175 5.998507 4.921464 2.703141 19 H 4.877356 1.801864 4.764433 2.440563 1.079793 11 12 13 14 15 11 C 0.000000 12 H 2.637730 0.000000 13 H 4.571655 2.494538 0.000000 14 H 1.080754 2.438561 4.764039 0.000000 15 S 3.774881 5.384793 6.133916 4.569904 0.000000 16 O 3.064167 4.901636 6.187785 3.634184 1.409538 17 O 4.677308 5.715546 5.904652 5.464978 1.407828 18 H 1.081950 3.719637 5.560600 1.800653 3.485309 19 H 4.021612 5.611281 5.935406 5.102175 3.225664 16 17 18 19 16 O 0.000000 17 O 2.628290 0.000000 18 H 2.710850 4.623177 0.000000 19 H 3.993478 3.632254 3.725791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980635 0.6903897 0.5982195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3287505832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126804240891E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-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 0.000011971 0.000001078 -0.000037197 2 6 -0.000041778 0.000029084 -0.000097818 3 6 0.000074793 0.000068408 -0.000019577 4 6 0.000176415 0.000064849 0.000019888 5 6 0.000258520 0.000015286 0.000152414 6 6 0.000173743 -0.000034461 0.000128190 7 1 0.000018000 0.000010646 0.000004925 8 1 -0.000008704 0.000005099 -0.000006926 9 1 -0.000010194 0.000019657 -0.000022419 10 6 0.000101148 0.000133431 0.000024278 11 6 0.000176564 0.000084699 -0.000048520 12 1 0.000026484 -0.000015814 0.000028938 13 1 0.000013807 -0.000009128 0.000022846 14 1 0.000019523 0.000001925 0.000002034 15 16 -0.000421436 -0.000229455 -0.000089773 16 8 -0.000492830 -0.000180433 0.000092738 17 8 -0.000097710 0.000010265 -0.000136782 18 1 0.000018298 0.000010006 -0.000017655 19 1 0.000003386 0.000014858 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492830 RMS 0.000120217 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 = 0.023881739 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.70841 # 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 2.534240 -1.206323 -0.282132 2 6 0 1.457898 -1.374935 0.510007 3 6 0 0.644039 -0.239056 0.975265 4 6 0 1.016034 1.110814 0.474550 5 6 0 2.226928 1.209956 -0.357475 6 6 0 2.937924 0.124802 -0.719297 7 1 0 -0.997645 0.348599 2.220226 8 1 0 3.135526 -2.048272 -0.623320 9 1 0 1.144180 -2.365110 0.841084 10 6 0 -0.390112 -0.445754 1.811091 11 6 0 0.284843 2.207967 0.734193 12 1 0 2.513849 2.212232 -0.677011 13 1 0 3.826460 0.198456 -1.343932 14 1 0 0.539601 3.192334 0.368003 15 16 0 -2.231313 -0.377775 -0.432001 16 8 0 -2.279695 1.028218 -0.516501 17 8 0 -1.855355 -1.459986 -1.250001 18 1 0 -0.633476 2.199381 1.306279 19 1 0 -0.659938 -1.421040 2.187781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467695 1.472771 0.000000 4 C 2.871697 2.524965 1.487025 0.000000 5 C 2.436908 2.832947 2.526137 1.472535 0.000000 6 C 1.458070 2.439442 2.875039 2.468026 1.346844 7 H 4.599326 3.453276 2.142520 2.771869 4.217150 8 H 1.089417 2.133599 3.469330 3.959468 3.392974 9 H 2.129946 1.090174 2.188208 3.497544 3.923007 10 C 3.675852 2.443633 1.345658 2.487266 3.780602 11 C 4.213085 3.776705 2.484966 1.343800 2.441200 12 H 3.441346 3.923239 3.497859 2.186931 1.090406 13 H 2.184183 3.394515 3.962057 3.469549 2.134182 14 H 4.873341 4.660835 3.486274 2.138005 2.702446 15 S 4.839365 3.935987 3.204262 3.685511 4.733113 16 O 5.312445 4.560533 3.518461 3.442504 4.513089 17 O 4.502184 3.752667 3.562225 4.222317 4.958853 18 H 4.914906 4.217064 2.772649 2.144209 3.453831 19 H 4.043433 2.702273 2.137202 3.486305 4.662023 6 7 8 9 10 6 C 0.000000 7 H 4.917275 0.000000 8 H 2.184149 5.560023 0.000000 9 H 3.442669 3.722052 2.492052 0.000000 10 C 4.219505 1.080502 4.574335 2.641760 0.000000 11 C 3.673016 2.703760 5.299510 4.654344 2.942364 12 H 2.130491 4.919116 4.305956 5.013249 4.657095 13 H 1.088618 5.999813 2.458548 4.305902 5.305531 14 H 4.042763 3.725679 5.931737 5.610215 4.022754 15 S 5.201552 3.013945 5.624067 4.118763 2.902775 16 O 5.299136 3.097613 6.229030 5.008057 3.340778 17 O 5.076291 4.006136 5.064356 3.766842 3.542017 18 H 4.600189 2.096022 5.997606 4.920472 2.703849 19 H 4.877022 1.801866 4.764583 2.441250 1.079761 11 12 13 14 15 11 C 0.000000 12 H 2.638178 0.000000 13 H 4.571629 2.494599 0.000000 14 H 1.080729 2.439326 4.764186 0.000000 15 S 3.791716 5.411537 6.153071 4.589515 0.000000 16 O 3.087539 4.940214 6.217578 3.662537 1.409360 17 O 4.687361 5.736153 5.919652 5.477028 1.407711 18 H 1.081973 3.720116 5.560427 1.800674 3.495201 19 H 4.021842 5.610759 5.934941 5.102323 3.228139 16 17 18 19 16 O 0.000000 17 O 2.628545 0.000000 18 H 2.721063 4.628015 0.000000 19 H 3.991944 3.639901 3.726284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4987996 0.6864077 0.5946016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0601727397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000520 0.000250 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127393206549E-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=2.14D-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 0.000016144 0.000005802 -0.000030895 2 6 -0.000036474 0.000026464 -0.000097131 3 6 0.000066590 0.000059895 -0.000024739 4 6 0.000158911 0.000059891 0.000009809 5 6 0.000239236 0.000014694 0.000148241 6 6 0.000167906 -0.000033828 0.000129694 7 1 0.000016826 0.000008890 0.000003817 8 1 -0.000007196 0.000005681 -0.000006074 9 1 -0.000008512 0.000020721 -0.000022551 10 6 0.000091549 0.000118981 0.000015236 11 6 0.000149066 0.000069380 -0.000066716 12 1 0.000023334 -0.000016995 0.000028807 13 1 0.000012017 -0.000009149 0.000024135 14 1 0.000016293 0.000001049 0.000000085 15 16 -0.000389824 -0.000205818 -0.000069583 16 8 -0.000441496 -0.000166807 0.000103057 17 8 -0.000095243 0.000019550 -0.000123988 18 1 0.000017838 0.000008085 -0.000020882 19 1 0.000003033 0.000013515 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441496 RMS 0.000110242 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 = 0.027804041 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.97417 # 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 2.535292 -1.207194 -0.283606 2 6 0 1.455762 -1.373762 0.504594 3 6 0 0.647430 -0.235528 0.973823 4 6 0 1.024224 1.113816 0.475165 5 6 0 2.240500 1.210976 -0.349306 6 6 0 2.948008 0.123956 -0.712340 7 1 0 -0.989077 0.356746 2.223094 8 1 0 3.132663 -2.050759 -0.627633 9 1 0 1.135389 -2.363808 0.829622 10 6 0 -0.385250 -0.439416 1.811995 11 6 0 0.292698 2.211842 0.729859 12 1 0 2.534097 2.213289 -0.662549 13 1 0 3.840301 0.196024 -1.331791 14 1 0 0.551372 3.195975 0.365865 15 16 0 -2.239453 -0.382543 -0.433078 16 8 0 -2.297794 1.023243 -0.511865 17 8 0 -1.859201 -1.459724 -1.255531 18 1 0 -0.629657 2.204270 1.295488 19 1 0 -0.658105 -1.414114 2.187935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467647 1.472804 0.000000 4 C 2.871610 2.524903 1.487065 0.000000 5 C 2.436959 2.832990 2.526048 1.472590 0.000000 6 C 1.458118 2.439443 2.874896 2.467981 1.346838 7 H 4.598982 3.453280 2.142341 2.771605 4.216293 8 H 1.089408 2.133603 3.469310 3.959320 3.392984 9 H 2.129967 1.090171 2.188258 3.497408 3.923038 10 C 3.675676 2.443691 1.345560 2.487220 3.780157 11 C 4.212617 3.776243 2.484949 1.343749 2.441365 12 H 3.441410 3.923259 3.497703 2.186995 1.090390 13 H 2.184208 3.394491 3.961883 3.469542 2.134190 14 H 4.872951 4.660436 3.486267 2.137972 2.702748 15 S 4.847739 3.939080 3.214822 3.703455 4.755660 16 O 5.327821 4.568151 3.530739 3.466733 4.545084 17 O 4.507769 3.754252 3.570977 4.234685 4.976087 18 H 4.914115 4.216254 2.772550 2.144142 3.453952 19 H 4.043403 2.702535 2.137184 3.486293 4.661610 6 7 8 9 10 6 C 0.000000 7 H 4.916463 0.000000 8 H 2.184184 5.559809 0.000000 9 H 3.442703 3.722437 2.492127 0.000000 10 C 4.219036 1.080502 4.574268 2.642099 0.000000 11 C 3.672856 2.704455 5.298863 4.653671 2.942754 12 H 2.130519 4.917972 4.305996 5.013260 4.656480 13 H 1.088624 5.998828 2.458582 4.305926 5.304947 14 H 4.042733 3.726058 5.931132 5.609576 4.023012 15 S 5.219604 3.027415 5.628537 4.112102 2.912328 16 O 5.326100 3.104345 6.241215 5.005842 3.346270 17 O 5.090418 4.019641 5.065796 3.759362 3.552925 18 H 4.599866 2.098328 5.996559 4.919324 2.704735 19 H 4.876607 1.801867 4.764731 2.442039 1.079729 11 12 13 14 15 11 C 0.000000 12 H 2.638688 0.000000 13 H 4.571587 2.494677 0.000000 14 H 1.080705 2.440186 4.764326 0.000000 15 S 3.807235 5.438546 6.172992 4.607907 0.000000 16 O 3.108906 4.978563 6.247622 3.689027 1.409201 17 O 4.696045 5.757059 5.935625 5.487743 1.407600 18 H 1.082004 3.720663 5.560232 1.800697 3.502997 19 H 4.022134 5.610121 5.934364 5.102519 3.230249 16 17 18 19 16 O 0.000000 17 O 2.628789 0.000000 18 H 2.728375 4.630802 0.000000 19 H 3.989763 3.647214 3.726925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001100 0.6824829 0.5910210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8045271460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 0.000045 0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127936129676E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019944 0.000010164 -0.000024959 2 6 -0.000030730 0.000023858 -0.000096739 3 6 0.000059347 0.000052043 -0.000029187 4 6 0.000142573 0.000056505 0.000000484 5 6 0.000220799 0.000014529 0.000145106 6 6 0.000162586 -0.000033471 0.000131230 7 1 0.000015768 0.000007308 0.000002841 8 1 -0.000005756 0.000006133 -0.000005325 9 1 -0.000006797 0.000021766 -0.000022722 10 6 0.000083448 0.000105642 0.000007676 11 6 0.000124078 0.000053998 -0.000083933 12 1 0.000020236 -0.000018134 0.000028819 13 1 0.000010023 -0.000009233 0.000025552 14 1 0.000013317 0.000000264 -0.000001740 15 16 -0.000361506 -0.000184334 -0.000051888 16 8 -0.000394750 -0.000153441 0.000112298 17 8 -0.000093451 0.000028072 -0.000112393 18 1 0.000018080 0.000006119 -0.000024236 19 1 0.000002791 0.000012212 -0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394750 RMS 0.000101529 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 = 0.032457048 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.23992 # 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 2.536716 -1.207953 -0.284888 2 6 0 1.453681 -1.372635 0.498868 3 6 0 0.650690 -0.232199 0.971998 4 6 0 1.032100 1.116616 0.475321 5 6 0 2.254217 1.211980 -0.340775 6 6 0 2.958559 0.123222 -0.704737 7 1 0 -0.980578 0.364508 2.225712 8 1 0 3.130369 -2.053002 -0.631667 9 1 0 1.126566 -2.362547 0.817510 10 6 0 -0.380478 -0.433392 1.812530 11 6 0 0.299617 2.215288 0.724151 12 1 0 2.554525 2.214332 -0.647393 13 1 0 3.854941 0.193809 -1.318440 14 1 0 0.562037 3.199171 0.362235 15 16 0 -2.247613 -0.387149 -0.433842 16 8 0 -2.315253 1.018410 -0.506446 17 8 0 -1.863260 -1.459105 -1.261022 18 1 0 -0.627183 2.208529 1.282553 19 1 0 -0.656256 -1.407523 2.187715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467581 1.472835 0.000000 4 C 2.871483 2.524809 1.487099 0.000000 5 C 2.437008 2.833036 2.525930 1.472643 0.000000 6 C 1.458168 2.439449 2.874722 2.467917 1.346834 7 H 4.598598 3.453299 2.142170 2.771355 4.215325 8 H 1.089398 2.133610 3.469276 3.959121 3.392988 9 H 2.129998 1.090166 2.188312 3.497227 3.923068 10 C 3.675477 2.443773 1.345467 2.487174 3.779628 11 C 4.212049 3.775686 2.484928 1.343699 2.441548 12 H 3.441478 3.923278 3.497504 2.187064 1.090372 13 H 2.184235 3.394466 3.961667 3.469521 2.134201 14 H 4.872460 4.659947 3.486254 2.137938 2.703076 15 S 4.856512 3.942171 3.224989 3.720807 4.778321 16 O 5.342975 4.575218 3.542122 3.489739 4.576568 17 O 4.513946 3.755901 3.579332 4.246450 4.993513 18 H 4.913195 4.215317 2.772464 2.144089 3.454095 19 H 4.043349 2.702824 2.137163 3.486277 4.661107 6 7 8 9 10 6 C 0.000000 7 H 4.915542 0.000000 8 H 2.184218 5.559573 0.000000 9 H 3.442744 3.722891 2.492219 0.000000 10 C 4.218486 1.080502 4.574198 2.642515 0.000000 11 C 3.672661 2.705359 5.298085 4.652863 2.943230 12 H 2.130557 4.916660 4.306041 5.013266 4.655740 13 H 1.088629 5.997699 2.458622 4.305957 5.304255 14 H 4.042673 3.726597 5.930387 5.608803 4.023333 15 S 5.238138 3.040327 5.633551 4.105261 2.921390 16 O 5.352922 3.110246 6.253323 5.002984 3.350930 17 O 5.105208 4.032618 5.068050 3.751742 3.563349 18 H 4.599497 2.101155 5.995339 4.917992 2.705825 19 H 4.876100 1.801866 4.764881 2.442947 1.079699 11 12 13 14 15 11 C 0.000000 12 H 2.639270 0.000000 13 H 4.571529 2.494774 0.000000 14 H 1.080682 2.441160 4.764459 0.000000 15 S 3.821257 5.465697 6.193641 4.624885 0.000000 16 O 3.128007 5.016456 6.277785 3.713370 1.409058 17 O 4.703202 5.778193 5.952583 5.496959 1.407496 18 H 1.082043 3.721289 5.560008 1.800722 3.508468 19 H 4.022496 5.609349 5.933657 5.102769 3.232049 16 17 18 19 16 O 0.000000 17 O 2.629024 0.000000 18 H 2.732485 4.631328 0.000000 19 H 3.986970 3.654218 3.727734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020153 0.6786289 0.5874955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5631395293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000503 0.000220 -0.000028 Rot= 1.000000 0.000022 0.000052 0.000078 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) = -0.128439591683E-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 0.000023400 0.000014116 -0.000019257 2 6 -0.000024605 0.000021291 -0.000096680 3 6 0.000052975 0.000044885 -0.000033070 4 6 0.000127249 0.000054808 -0.000008154 5 6 0.000203162 0.000014763 0.000142953 6 6 0.000157823 -0.000033252 0.000132837 7 1 0.000014804 0.000005912 0.000001977 8 1 -0.000004382 0.000006446 -0.000004661 9 1 -0.000005071 0.000022732 -0.000022916 10 6 0.000076585 0.000093377 0.000001291 11 6 0.000101692 0.000038374 -0.000100280 12 1 0.000017212 -0.000019176 0.000028936 13 1 0.000007833 -0.000009353 0.000027095 14 1 0.000010613 -0.000000455 -0.000003460 15 16 -0.000336338 -0.000164947 -0.000036306 16 8 -0.000352368 -0.000140449 0.000120697 17 8 -0.000092267 0.000035896 -0.000101995 18 1 0.000019045 0.000004088 -0.000027707 19 1 0.000002637 0.000010944 -0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352368 RMS 0.000094056 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 = 0.037885413 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.50565 # 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 2.538542 -1.208592 -0.285958 2 6 0 1.451699 -1.371572 0.492849 3 6 0 0.653805 -0.229106 0.969788 4 6 0 1.039594 1.119184 0.474987 5 6 0 2.267998 1.212965 -0.331894 6 6 0 2.969544 0.122616 -0.696483 7 1 0 -0.972184 0.371810 2.228058 8 1 0 3.128713 -2.054974 -0.635386 9 1 0 1.117800 -2.361346 0.804782 10 6 0 -0.375797 -0.427742 1.812700 11 6 0 0.305504 2.218245 0.717000 12 1 0 2.575003 2.215367 -0.631569 13 1 0 3.870331 0.191846 -1.303861 14 1 0 0.571464 3.201867 0.357029 15 16 0 -2.255765 -0.391552 -0.434283 16 8 0 -2.331943 1.013771 -0.500233 17 8 0 -1.867538 -1.458109 -1.266451 18 1 0 -0.626144 2.212064 1.267375 19 1 0 -0.654355 -1.401332 2.187150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467494 1.472865 0.000000 4 C 2.871310 2.524681 1.487128 0.000000 5 C 2.437056 2.833086 2.525780 1.472694 0.000000 6 C 1.458220 2.439459 2.874511 2.467832 1.346830 7 H 4.598168 3.453337 2.142005 2.771115 4.214224 8 H 1.089387 2.133619 3.469228 3.958866 3.392987 9 H 2.130039 1.090158 2.188370 3.496995 3.923097 10 C 3.675250 2.443883 1.345376 2.487124 3.779002 11 C 4.211365 3.775022 2.484904 1.343649 2.441751 12 H 3.441550 3.923297 3.497256 2.187136 1.090352 13 H 2.184265 3.394441 3.961404 3.469486 2.134215 14 H 4.871856 4.659357 3.486235 2.137903 2.703438 15 S 4.865689 3.945288 3.234718 3.737444 4.800978 16 O 5.357839 4.581704 3.552520 3.511329 4.607328 17 O 4.520749 3.757653 3.587253 4.257519 5.011057 18 H 4.912125 4.214234 2.772389 2.144050 3.454262 19 H 4.043267 2.703147 2.137139 3.486254 4.660502 6 7 8 9 10 6 C 0.000000 7 H 4.914494 0.000000 8 H 2.184254 5.559311 0.000000 9 H 3.442793 3.723424 2.492332 0.000000 10 C 4.217842 1.080501 4.574122 2.643020 0.000000 11 C 3.672424 2.706494 5.297155 4.651902 2.943803 12 H 2.130606 4.915151 4.306091 5.013268 4.654857 13 H 1.088632 5.996399 2.458670 4.305996 5.303437 14 H 4.042581 3.727308 5.929485 5.607880 4.023722 15 S 5.257087 3.052599 5.639150 4.098330 2.929935 16 O 5.379445 3.115226 6.265319 4.999521 3.354717 17 O 5.120636 4.044979 5.071195 3.744074 3.573250 18 H 4.599076 2.104565 5.993919 4.916444 2.707144 19 H 4.875489 1.801865 4.765035 2.443993 1.079669 11 12 13 14 15 11 C 0.000000 12 H 2.639937 0.000000 13 H 4.571451 2.494893 0.000000 14 H 1.080660 2.442269 4.764589 0.000000 15 S 3.833614 5.492837 6.214948 4.640265 0.000000 16 O 3.144605 5.053632 6.307898 3.735295 1.408931 17 O 4.708691 5.799454 5.970502 5.504525 1.407397 18 H 1.082091 3.722008 5.559751 1.800751 3.511428 19 H 4.022935 5.608426 5.932804 5.103079 3.233586 16 17 18 19 16 O 0.000000 17 O 2.629250 0.000000 18 H 2.733148 4.629418 0.000000 19 H 3.983598 3.660929 3.728728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045287 0.6748619 0.5840450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3373961729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000490 0.000202 -0.000059 Rot= 1.000000 0.000026 0.000059 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128909986601E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026534 0.000017622 -0.000013715 2 6 -0.000018136 0.000018774 -0.000096921 3 6 0.000047360 0.000038452 -0.000036524 4 6 0.000112794 0.000054831 -0.000016120 5 6 0.000186342 0.000015342 0.000141653 6 6 0.000153608 -0.000033026 0.000134532 7 1 0.000013902 0.000004712 0.000001214 8 1 -0.000003074 0.000006606 -0.000004055 9 1 -0.000003367 0.000023549 -0.000023104 10 6 0.000070728 0.000082141 -0.000004211 11 6 0.000081996 0.000022400 -0.000115816 12 1 0.000014297 -0.000020052 0.000029115 13 1 0.000005484 -0.000009476 0.000028732 14 1 0.000008189 -0.000001129 -0.000005088 15 16 -0.000314173 -0.000147545 -0.000022525 16 8 -0.000314087 -0.000127961 0.000128473 17 8 -0.000091631 0.000043065 -0.000092775 18 1 0.000020690 0.000001983 -0.000031250 19 1 0.000002544 0.000009712 -0.000001615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314173 RMS 0.000087790 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 = 0.044248148 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.77137 # 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 2.540793 -1.209100 -0.286793 2 6 0 1.449857 -1.370586 0.486571 3 6 0 0.656765 -0.226288 0.967201 4 6 0 1.046645 1.121492 0.474144 5 6 0 2.281747 1.213931 -0.322696 6 6 0 2.980905 0.122154 -0.687589 7 1 0 -0.963945 0.378582 2.230104 8 1 0 3.127757 -2.056647 -0.638751 9 1 0 1.109190 -2.360224 0.791502 10 6 0 -0.371220 -0.422522 1.812504 11 6 0 0.310290 2.220663 0.708375 12 1 0 2.595373 2.216397 -0.615131 13 1 0 3.886394 0.190165 -1.288077 14 1 0 0.579546 3.204021 0.350204 15 16 0 -2.263872 -0.395715 -0.434398 16 8 0 -2.347737 1.009377 -0.493234 17 8 0 -1.872037 -1.456725 -1.271791 18 1 0 -0.626583 2.214792 1.249928 19 1 0 -0.652375 -1.395600 2.186263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467384 1.472895 0.000000 4 C 2.871090 2.524517 1.487152 0.000000 5 C 2.437103 2.833140 2.525595 1.472745 0.000000 6 C 1.458277 2.439473 2.874259 2.467723 1.346828 7 H 4.597683 3.453395 2.141843 2.770882 4.212970 8 H 1.089375 2.133630 3.469164 3.958551 3.392979 9 H 2.130092 1.090147 2.188434 3.496709 3.923125 10 C 3.674993 2.444022 1.345287 2.487072 3.778266 11 C 4.210555 3.774239 2.484875 1.343600 2.441978 12 H 3.441629 3.923315 3.496953 2.187212 1.090329 13 H 2.184297 3.394413 3.961088 3.469433 2.134233 14 H 4.871129 4.658656 3.486211 2.137867 2.703839 15 S 4.875263 3.948460 3.243964 3.753250 4.823494 16 O 5.372334 4.587587 3.561849 3.531320 4.637138 17 O 4.528201 3.759552 3.594704 4.267809 5.028629 18 H 4.910887 4.212986 2.772325 2.144024 3.454454 19 H 4.043156 2.703508 2.137112 3.486226 4.659785 6 7 8 9 10 6 C 0.000000 7 H 4.913301 0.000000 8 H 2.184290 5.559019 0.000000 9 H 3.442851 3.724046 2.492467 0.000000 10 C 4.217093 1.080500 4.574041 2.643624 0.000000 11 C 3.672143 2.707877 5.296060 4.650771 2.944484 12 H 2.130666 4.913418 4.306146 5.013264 4.653813 13 H 1.088634 5.994906 2.458724 4.306042 5.302478 14 H 4.042456 3.728203 5.928410 5.606790 4.024189 15 S 5.276360 3.064134 5.645363 4.091415 2.937928 16 O 5.405493 3.119191 6.277158 4.995508 3.357586 17 O 5.136652 4.056630 5.075292 3.736470 3.582584 18 H 4.598595 2.108607 5.992276 4.914655 2.708713 19 H 4.874763 1.801865 4.765195 2.445193 1.079640 11 12 13 14 15 11 C 0.000000 12 H 2.640698 0.000000 13 H 4.571352 2.495037 0.000000 14 H 1.080638 2.443529 4.764719 0.000000 15 S 3.844174 5.519787 6.236810 4.653894 0.000000 16 O 3.158510 5.089802 6.337765 3.754575 1.408821 17 O 4.712408 5.820719 5.989327 5.510325 1.407304 18 H 1.082149 3.722828 5.559456 1.800785 3.511753 19 H 4.023460 5.607334 5.931788 5.103455 3.234897 16 17 18 19 16 O 0.000000 17 O 2.629467 0.000000 18 H 2.730203 4.624960 0.000000 19 H 3.979682 3.667349 3.729921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076523 0.6711993 0.5806902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1285971151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000476 0.000180 -0.000091 Rot= 1.000000 0.000031 0.000065 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129353409729E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029398 0.000020612 -0.000008258 2 6 -0.000011429 0.000016358 -0.000097405 3 6 0.000042457 0.000032751 -0.000039655 4 6 0.000099102 0.000056423 -0.000023455 5 6 0.000170367 0.000016161 0.000141023 6 6 0.000149939 -0.000032594 0.000136330 7 1 0.000013026 0.000003712 0.000000526 8 1 -0.000001835 0.000006615 -0.000003484 9 1 -0.000001722 0.000024133 -0.000023252 10 6 0.000065623 0.000071863 -0.000009098 11 6 0.000065001 0.000006135 -0.000130540 12 1 0.000011534 -0.000020690 0.000029288 13 1 0.000003036 -0.000009558 0.000030410 14 1 0.000006050 -0.000001784 -0.000006641 15 16 -0.000294867 -0.000131952 -0.000010279 16 8 -0.000279608 -0.000116169 0.000135792 17 8 -0.000091479 0.000049647 -0.000084688 18 1 0.000022911 -0.000000185 -0.000034764 19 1 0.000002497 0.000008520 -0.000001850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294867 RMS 0.000082686 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 = 0.051061499 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.03708 # 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 2.543482 -1.209471 -0.287370 2 6 0 1.448200 -1.369691 0.480082 3 6 0 0.659558 -0.223772 0.964248 4 6 0 1.053199 1.123517 0.472782 5 6 0 2.295358 1.214878 -0.313230 6 6 0 2.992570 0.121847 -0.678087 7 1 0 -0.955926 0.384766 2.231807 8 1 0 3.127555 -2.058003 -0.641717 9 1 0 1.100845 -2.359195 0.777761 10 6 0 -0.366767 -0.417781 1.811940 11 6 0 0.313941 2.222501 0.698292 12 1 0 2.615463 2.217426 -0.598170 13 1 0 3.903021 0.188792 -1.271148 14 1 0 0.586219 3.205601 0.341764 15 16 0 -2.271899 -0.399605 -0.434189 16 8 0 -2.362521 1.005269 -0.485475 17 8 0 -1.876749 -1.454950 -1.277017 18 1 0 -0.628487 2.216647 1.230261 19 1 0 -0.650307 -1.390378 2.185070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467250 1.472924 0.000000 4 C 2.870820 2.524315 1.487171 0.000000 5 C 2.437151 2.833200 2.525373 1.472794 0.000000 6 C 1.458337 2.439492 2.873963 2.467591 1.346827 7 H 4.597140 3.453474 2.141684 2.770650 4.211549 8 H 1.089363 2.133645 3.469084 3.958173 3.392965 9 H 2.130158 1.090131 2.188503 3.496364 3.923152 10 C 3.674700 2.444194 1.345200 2.487016 3.777411 11 C 4.209609 3.773328 2.484841 1.343548 2.442231 12 H 3.441715 3.923333 3.496593 2.187292 1.090303 13 H 2.184332 3.394381 3.960714 3.469364 2.134254 14 H 4.870272 4.657837 3.486182 2.137828 2.704283 15 S 4.885215 3.951720 3.252688 3.768126 4.845722 16 O 5.386388 4.592856 3.570041 3.549561 4.665773 17 O 4.536309 3.761642 3.601655 4.277252 5.046121 18 H 4.909467 4.211558 2.772267 2.144009 3.454674 19 H 4.043015 2.703912 2.137082 3.486191 4.658949 6 7 8 9 10 6 C 0.000000 7 H 4.911948 0.000000 8 H 2.184328 5.558694 0.000000 9 H 3.442918 3.724765 2.492628 0.000000 10 C 4.216228 1.080499 4.573954 2.644333 0.000000 11 C 3.671814 2.709520 5.294786 4.649459 2.945279 12 H 2.130739 4.911439 4.306208 5.013254 4.652596 13 H 1.088634 5.993201 2.458784 4.306096 5.301363 14 H 4.042296 3.729287 5.927154 5.605523 4.024736 15 S 5.295850 3.074826 5.652208 4.084631 2.945328 16 O 5.430886 3.122043 6.288798 4.991020 3.359498 17 O 5.153180 4.067470 5.080387 3.729053 3.591298 18 H 4.598046 2.113314 5.990391 4.912603 2.710546 19 H 4.873914 1.801867 4.765364 2.446560 1.079613 11 12 13 14 15 11 C 0.000000 12 H 2.641561 0.000000 13 H 4.571231 2.495207 0.000000 14 H 1.080617 2.444953 4.764849 0.000000 15 S 3.852859 5.546354 6.259101 4.665667 0.000000 16 O 3.169607 5.124680 6.367175 3.771055 1.408728 17 O 4.714299 5.841844 6.008965 5.514290 1.407216 18 H 1.082218 3.723758 5.559119 1.800824 3.509412 19 H 4.024074 5.606061 5.930600 5.103900 3.236002 16 17 18 19 16 O 0.000000 17 O 2.629675 0.000000 18 H 2.723612 4.617924 0.000000 19 H 3.975250 3.673469 3.731322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5113751 0.6676578 0.5774506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9377838575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129775507718E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.000032050 0.000023032 -0.000002825 2 6 -0.000004553 0.000014068 -0.000097994 3 6 0.000038188 0.000027775 -0.000042588 4 6 0.000086135 0.000059251 -0.000030186 5 6 0.000155322 0.000017097 0.000140810 6 6 0.000146744 -0.000031771 0.000138179 7 1 0.000012149 0.000002914 -0.000000093 8 1 -0.000000676 0.000006476 -0.000002927 9 1 -0.000000179 0.000024411 -0.000023318 10 6 0.000061041 0.000062461 -0.000013608 11 6 0.000050642 -0.000010199 -0.000144381 12 1 0.000008984 -0.000021021 0.000029394 13 1 0.000000582 -0.000009556 0.000032052 14 1 0.000004201 -0.000002435 -0.000008108 15 16 -0.000278239 -0.000117945 0.000000705 16 8 -0.000248633 -0.000105202 0.000142752 17 8 -0.000091743 0.000055632 -0.000077706 18 1 0.000025511 -0.000002370 -0.000038113 19 1 0.000002474 0.000007381 -0.000002046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278239 RMS 0.000078666 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 = 0.058098559 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.30279 # 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 2.546614 -1.209701 -0.287666 2 6 0 1.446771 -1.368896 0.473441 3 6 0 0.662175 -0.221579 0.960950 4 6 0 1.059220 1.125247 0.470908 5 6 0 2.308724 1.215808 -0.303559 6 6 0 3.004455 0.121704 -0.668032 7 1 0 -0.948200 0.390322 2.233113 8 1 0 3.128147 -2.059028 -0.644240 9 1 0 1.092870 -2.358271 0.763673 10 6 0 -0.362469 -0.413553 1.810998 11 6 0 0.316470 2.223739 0.686821 12 1 0 2.635101 2.218460 -0.580803 13 1 0 3.920079 0.187746 -1.253172 14 1 0 0.591477 3.206592 0.331772 15 16 0 -2.279811 -0.403200 -0.433666 16 8 0 -2.376210 1.001480 -0.477001 17 8 0 -1.881661 -1.452793 -1.282107 18 1 0 -0.631777 2.217595 1.208510 19 1 0 -0.648159 -1.385703 2.183576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467090 1.472953 0.000000 4 C 2.870498 2.524075 1.487188 0.000000 5 C 2.437199 2.833265 2.525112 1.472842 0.000000 6 C 1.458401 2.439514 2.873621 2.467432 1.346828 7 H 4.596534 3.453575 2.141526 2.770418 4.209951 8 H 1.089349 2.133663 3.468987 3.957730 3.392944 9 H 2.130235 1.090112 2.188576 3.495961 3.923179 10 C 3.674372 2.444399 1.345114 2.486955 3.776433 11 C 4.208524 3.772285 2.484802 1.343495 2.442509 12 H 3.441808 3.923351 3.496174 2.187376 1.090273 13 H 2.184369 3.394346 3.960281 3.469276 2.134278 14 H 4.869282 4.656897 3.486147 2.137788 2.704774 15 S 4.895523 3.955101 3.260862 3.782001 4.867522 16 O 5.399941 4.597521 3.577061 3.565954 4.693040 17 O 4.545067 3.763967 3.608088 4.285806 5.063430 18 H 4.907858 4.209941 2.772214 2.144003 3.454920 19 H 4.042844 2.704362 2.137048 3.486150 4.657989 6 7 8 9 10 6 C 0.000000 7 H 4.910426 0.000000 8 H 2.184367 5.558335 0.000000 9 H 3.442995 3.725585 2.492814 0.000000 10 C 4.215242 1.080499 4.573858 2.645152 0.000000 11 C 3.671435 2.711425 5.293330 4.647958 2.946191 12 H 2.130825 4.909201 4.306277 5.013238 4.651197 13 H 1.088632 5.991274 2.458851 4.306157 5.300087 14 H 4.042104 3.730560 5.925711 5.604073 4.025366 15 S 5.315441 3.084570 5.659693 4.078100 2.952088 16 O 5.455460 3.123690 6.300208 4.986152 3.360418 17 O 5.170132 4.077401 5.086509 3.721954 3.599343 18 H 4.597428 2.118693 5.988256 4.910278 2.712648 19 H 4.872938 1.801872 4.765542 2.448100 1.079587 11 12 13 14 15 11 C 0.000000 12 H 2.642527 0.000000 13 H 4.571087 2.495405 0.000000 14 H 1.080597 2.446548 4.764984 0.000000 15 S 3.859660 5.572352 6.281676 4.675552 0.000000 16 O 3.177881 5.158008 6.395925 3.784679 1.408650 17 O 4.714377 5.862684 6.029295 5.516420 1.407133 18 H 1.082298 3.724800 5.558737 1.800870 3.504472 19 H 4.024779 5.604603 5.929231 5.104414 3.236905 16 17 18 19 16 O 0.000000 17 O 2.629873 0.000000 18 H 2.713472 4.608377 0.000000 19 H 3.970323 3.679265 3.732931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5156728 0.6642510 0.5743418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7655461532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000440 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) = -0.130181306568E-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=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034572 0.000024852 0.000002601 2 6 0.000002385 0.000011938 -0.000098530 3 6 0.000034512 0.000023478 -0.000045406 4 6 0.000073924 0.000062828 -0.000036342 5 6 0.000141314 0.000018006 0.000140714 6 6 0.000143930 -0.000030417 0.000140008 7 1 0.000011242 0.000002312 -0.000000659 8 1 0.000000400 0.000006215 -0.000002356 9 1 0.000001230 0.000024333 -0.000023264 10 6 0.000056755 0.000053845 -0.000017949 11 6 0.000038769 -0.000026198 -0.000157175 12 1 0.000006705 -0.000021007 0.000029376 13 1 -0.000001773 -0.000009434 0.000033574 14 1 0.000002630 -0.000003096 -0.000009482 15 16 -0.000264051 -0.000105266 0.000010583 16 8 -0.000220869 -0.000095280 0.000149372 17 8 -0.000092384 0.000061089 -0.000071705 18 1 0.000028256 -0.000004502 -0.000041125 19 1 0.000002453 0.000006303 -0.000002236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264051 RMS 0.000075618 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 = 0.064829952 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.56850 # 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 2.550188 -1.209788 -0.287662 2 6 0 1.445608 -1.368205 0.466713 3 6 0 0.664615 -0.219719 0.957330 4 6 0 1.064692 1.126680 0.468542 5 6 0 2.321750 1.216723 -0.293756 6 6 0 3.016473 0.121730 -0.657489 7 1 0 -0.940846 0.395231 2.233960 8 1 0 3.129556 -2.059719 -0.646273 9 1 0 1.085365 -2.357459 0.749368 10 6 0 -0.358361 -0.409854 1.809663 11 6 0 0.317936 2.224376 0.674077 12 1 0 2.654130 2.219502 -0.563168 13 1 0 3.937430 0.187035 -1.234276 14 1 0 0.595369 3.207000 0.320342 15 16 0 -2.287583 -0.406489 -0.432843 16 8 0 -2.388760 0.998025 -0.467875 17 8 0 -1.886762 -1.450272 -1.287047 18 1 0 -0.636316 2.217633 1.184886 19 1 0 -0.645957 -1.381592 2.181774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466906 1.472982 0.000000 4 C 2.870127 2.523798 1.487201 0.000000 5 C 2.437248 2.833336 2.524812 1.472888 0.000000 6 C 1.458470 2.439540 2.873233 2.467249 1.346830 7 H 4.595865 3.453698 2.141367 2.770181 4.208174 8 H 1.089336 2.133685 3.468873 3.957223 3.392918 9 H 2.130325 1.090088 2.188655 3.495500 3.923204 10 C 3.674006 2.444638 1.345029 2.486890 3.775330 11 C 4.207300 3.771112 2.484757 1.343438 2.442813 12 H 3.441909 3.923369 3.495695 2.187463 1.090241 13 H 2.184407 3.394306 3.959786 3.469171 2.134305 14 H 4.868162 4.655838 3.486108 2.137745 2.705311 15 S 4.906160 3.958638 3.268477 3.794846 4.888775 16 O 5.412959 4.601616 3.582905 3.580469 4.718798 17 O 4.554462 3.766576 3.614002 4.293467 5.080459 18 H 4.906059 4.208137 2.772163 2.144005 3.455193 19 H 4.042644 2.704858 2.137010 3.486103 4.656906 6 7 8 9 10 6 C 0.000000 7 H 4.908732 0.000000 8 H 2.184407 5.557940 0.000000 9 H 3.443080 3.726506 2.493026 0.000000 10 C 4.214134 1.080499 4.573756 2.646079 0.000000 11 C 3.671007 2.713584 5.291692 4.646270 2.947219 12 H 2.130924 4.906703 4.306352 5.013217 4.649617 13 H 1.088627 5.989122 2.458925 4.306224 5.298647 14 H 4.041879 3.732014 5.924084 5.602442 4.026078 15 S 5.335026 3.093266 5.667814 4.071939 2.958166 16 O 5.479087 3.124055 6.311373 4.981013 3.360330 17 O 5.187412 4.086334 5.093668 3.715307 3.606673 18 H 4.596740 2.124722 5.985873 4.907680 2.715012 19 H 4.871836 1.801883 4.765732 2.449813 1.079561 11 12 13 14 15 11 C 0.000000 12 H 2.643596 0.000000 13 H 4.570920 2.495630 0.000000 14 H 1.080577 2.448313 4.765123 0.000000 15 S 3.864642 5.597619 6.304392 4.683588 0.000000 16 O 3.183425 5.189588 6.423843 3.795508 1.408589 17 O 4.712721 5.883106 6.050187 5.516779 1.407056 18 H 1.082390 3.725953 5.558312 1.800925 3.497105 19 H 4.025574 5.602960 5.927683 5.104996 3.237590 16 17 18 19 16 O 0.000000 17 O 2.630058 0.000000 18 H 2.700022 4.596476 0.000000 19 H 3.964918 3.684702 3.734742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205097 0.6609867 0.5713735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6118870487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000420 0.000109 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130575038525E-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 0.000037038 0.000026086 0.000008033 2 6 0.000009296 0.000010010 -0.000098827 3 6 0.000031405 0.000019778 -0.000048174 4 6 0.000062597 0.000066546 -0.000041966 5 6 0.000128433 0.000018751 0.000140428 6 6 0.000141399 -0.000028455 0.000141748 7 1 0.000010287 0.000001875 -0.000001190 8 1 0.000001382 0.000005858 -0.000001759 9 1 0.000002478 0.000023885 -0.000023068 10 6 0.000052555 0.000045928 -0.000022300 11 6 0.000029171 -0.000041328 -0.000168688 12 1 0.000004727 -0.000020639 0.000029173 13 1 -0.000003942 -0.000009171 0.000034888 14 1 0.000001330 -0.000003751 -0.000010740 15 16 -0.000252056 -0.000093671 0.000019514 16 8 -0.000196068 -0.000086536 0.000155573 17 8 -0.000093337 0.000066021 -0.000066580 18 1 0.000030878 -0.000006498 -0.000043625 19 1 0.000002427 0.000005311 -0.000002440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252056 RMS 0.000073388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070776202 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.83422 # 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 2.557750 -1.160023 -0.210969 2 6 0 1.468885 -1.391539 0.562172 3 6 0 0.531055 -0.325906 0.897363 4 6 0 0.802220 1.003792 0.370146 5 6 0 1.974177 1.182882 -0.477602 6 6 0 2.819674 0.158590 -0.745886 7 1 0 -1.202100 0.135830 2.108479 8 1 0 3.261703 -1.955738 -0.455399 9 1 0 1.256844 -2.383572 0.959621 10 6 0 -0.648510 -0.612202 1.552219 11 6 0 -0.105273 2.021947 0.533429 12 1 0 2.147974 2.181176 -0.880065 13 1 0 3.702926 0.291092 -1.366779 14 1 0 -0.040611 2.945093 -0.030442 15 16 0 -2.019114 -0.269542 -0.262658 16 8 0 -1.709441 1.146788 -0.421308 17 8 0 -1.773533 -1.370026 -1.138111 18 1 0 -0.842815 2.050814 1.329148 19 1 0 -0.876496 -1.619582 1.877740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355351 0.000000 3 C 2.455940 1.458579 0.000000 4 C 2.846344 2.493777 1.455878 0.000000 5 C 2.429167 2.822073 2.499914 1.457475 0.000000 6 C 1.446886 2.436914 2.858807 2.455609 1.354997 7 H 4.603862 3.443556 2.164215 2.791497 4.227631 8 H 1.090164 2.137280 3.455829 3.935657 3.392514 9 H 2.135348 1.089521 2.182805 3.468198 3.911492 10 C 3.699871 2.463924 1.379194 2.472518 3.771072 11 C 4.215537 3.759081 2.459629 1.373625 2.459741 12 H 3.432086 3.912225 3.472627 2.181815 1.090309 13 H 2.180150 3.397505 3.945603 3.455278 2.138808 14 H 4.861691 4.629919 3.447761 2.153946 2.713800 15 S 4.662973 3.755710 2.802176 3.159390 4.254658 16 O 4.855362 4.184745 2.987899 2.637288 3.684226 17 O 4.434378 3.661242 3.247225 3.813706 4.582460 18 H 4.923949 4.216871 2.778984 2.173035 3.457325 19 H 4.045732 2.698802 2.148474 3.460205 4.639804 6 7 8 9 10 6 C 0.000000 7 H 4.931793 0.000000 8 H 2.179485 5.556407 0.000000 9 H 3.437118 3.703196 2.490940 0.000000 10 C 4.231277 1.084176 4.596236 2.668201 0.000000 11 C 3.696493 2.690957 5.304365 4.630940 2.876070 12 H 2.135425 4.933339 4.305205 5.001548 4.641044 13 H 1.087749 6.013385 2.464454 4.306887 5.317093 14 H 4.056808 3.716988 5.924863 5.572996 3.940647 15 S 4.881667 2.540498 5.546840 4.085950 2.299945 16 O 4.647018 2.771146 5.859958 4.813445 2.848583 17 O 4.856754 3.624153 5.114954 3.822426 3.012947 18 H 4.615204 2.098477 6.007007 4.920254 2.679397 19 H 4.868982 1.800202 4.762481 2.444947 1.082939 11 12 13 14 15 11 C 0.000000 12 H 2.664665 0.000000 13 H 4.594456 2.495433 0.000000 14 H 1.083665 2.468872 4.779496 0.000000 15 S 3.089897 4.873585 5.854497 3.781835 0.000000 16 O 2.061742 4.019959 5.560562 2.484285 1.458443 17 O 4.133112 5.296777 5.727408 4.780188 1.427513 18 H 1.085344 3.720542 5.570315 1.814319 3.049849 19 H 3.957612 5.585577 5.928633 5.017581 2.776597 16 17 18 19 16 O 0.000000 17 O 2.617684 0.000000 18 H 2.152301 4.319230 0.000000 19 H 3.692184 3.156313 3.711320 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663882 0.8142317 0.6910878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4375836107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= -0.018732 -0.009115 -0.006770 Rot= 0.999990 0.002501 -0.001690 -0.003147 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) = -0.558550002779E-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=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154203 0.000246085 -0.000072049 2 6 -0.000212752 0.000176639 0.000196198 3 6 0.000379538 0.000155059 -0.000598331 4 6 0.000213552 -0.000820826 -0.000272282 5 6 -0.000422832 0.000049631 0.000214244 6 6 0.000031140 -0.000207484 0.000129026 7 1 0.000104425 -0.000091342 0.000048216 8 1 -0.000001578 0.000006020 0.000008085 9 1 -0.000000084 0.000008987 0.000008748 10 6 -0.001639449 0.000027397 -0.001428608 11 6 -0.002496065 -0.000856190 -0.001309046 12 1 -0.000022713 -0.000003516 0.000008138 13 1 -0.000003915 0.000014052 0.000013258 14 1 -0.000142303 -0.000114476 -0.000130698 15 16 0.001203126 -0.000285610 0.001961702 16 8 0.002439609 0.001338516 0.001160813 17 8 0.000262921 0.000301409 0.000125003 18 1 0.000194291 0.000064201 0.000017654 19 1 -0.000041116 -0.000008554 -0.000080070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002496065 RMS 0.000725304 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 = 0.000005914 at pt 29 Maximum DWI gradient std dev = 0.105159478 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.26577 # 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 2.558406 -1.158667 -0.211047 2 6 0 1.468131 -1.390253 0.563211 3 6 0 0.531925 -0.325307 0.893781 4 6 0 0.801495 0.999378 0.368056 5 6 0 1.971736 1.182695 -0.476274 6 6 0 2.819640 0.157938 -0.744914 7 1 0 -1.198188 0.133661 2.113839 8 1 0 3.261540 -1.955435 -0.454635 9 1 0 1.256668 -2.382403 0.960410 10 6 0 -0.660235 -0.611926 1.538793 11 6 0 -0.123302 2.012824 0.521621 12 1 0 2.145804 2.180892 -0.878647 13 1 0 3.702736 0.292725 -1.365414 14 1 0 -0.061108 2.932401 -0.049147 15 16 0 -2.015050 -0.269418 -0.256276 16 8 0 -1.693866 1.153466 -0.413376 17 8 0 -1.771804 -1.368157 -1.137406 18 1 0 -0.837687 2.052937 1.338498 19 1 0 -0.882704 -1.619941 1.867016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357132 0.000000 3 C 2.453928 1.455977 0.000000 4 C 2.842403 2.488539 1.450464 0.000000 5 C 2.428272 2.820321 2.494830 1.454634 0.000000 6 C 1.444544 2.436116 2.855256 2.453494 1.356922 7 H 4.602956 3.440351 2.166214 2.792124 4.225823 8 H 1.090217 2.138167 3.453454 3.931865 3.392923 9 H 2.136437 1.089425 2.182049 3.463309 3.909643 10 C 3.704121 2.467284 1.385437 2.470543 3.769408 11 C 4.217430 3.757036 2.456559 1.380545 2.464567 12 H 3.430538 3.910406 3.468017 2.181149 1.090230 13 H 2.179127 3.397863 3.942077 3.452749 2.139855 14 H 4.860546 4.625894 3.442886 2.157480 2.715946 15 S 4.659325 3.749717 2.795144 3.151596 4.248705 16 O 4.844452 4.174021 2.974823 2.619391 3.666258 17 O 4.433142 3.659203 3.243521 3.807035 4.577995 18 H 4.924321 4.215854 2.780225 2.176847 3.455948 19 H 4.046276 2.697978 2.150451 3.456044 4.636120 6 7 8 9 10 6 C 0.000000 7 H 4.931126 0.000000 8 H 2.178505 5.554328 0.000000 9 H 3.435745 3.699634 2.490817 0.000000 10 C 4.232911 1.084422 4.599901 2.672757 0.000000 11 C 3.702111 2.687340 5.306347 4.627621 2.865703 12 H 2.136419 4.932385 4.305097 4.999636 4.638719 13 H 1.087680 6.012451 2.465440 4.306857 5.318678 14 H 4.059612 3.715428 5.924134 5.568024 3.929729 15 S 4.878076 2.539129 5.542960 4.080339 2.274886 16 O 4.633868 2.769930 5.850045 4.805758 2.827714 17 O 4.854315 3.626994 5.113280 3.821147 2.994915 18 H 4.616023 2.101127 6.007166 4.919504 2.678265 19 H 4.867276 1.798769 4.762077 2.445443 1.083197 11 12 13 14 15 11 C 0.000000 12 H 2.671674 0.000000 13 H 4.599806 2.495227 0.000000 14 H 1.084097 2.474530 4.781943 0.000000 15 S 3.064712 4.868683 5.851433 3.756652 0.000000 16 O 2.019750 4.001894 5.547123 2.441961 1.467118 17 O 4.111079 5.292482 5.725479 4.754534 1.429262 18 H 1.085930 3.719318 5.570003 1.817166 3.053329 19 H 3.947628 5.581833 5.927323 5.007047 2.759436 16 17 18 19 16 O 0.000000 17 O 2.624667 0.000000 18 H 2.147360 4.325109 0.000000 19 H 3.681027 3.143318 3.710983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746230 0.8173279 0.6929655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7691542441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= -0.000214 -0.000116 -0.000108 Rot= 1.000000 0.000021 0.000001 -0.000033 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) = -0.621870373578E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.27D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295543 0.000489233 -0.000115716 2 6 -0.000362470 0.000414074 0.000402103 3 6 0.000617962 0.000245103 -0.001211734 4 6 0.000152495 -0.001590994 -0.000679323 5 6 -0.000835246 0.000044280 0.000480751 6 6 0.000046847 -0.000365381 0.000293775 7 1 0.000173988 -0.000136738 0.000110768 8 1 -0.000007308 0.000008462 0.000014493 9 1 -0.000005860 0.000024186 0.000013920 10 6 -0.003683317 0.000097003 -0.003658088 11 6 -0.005718477 -0.002447857 -0.003295864 12 1 -0.000051283 -0.000007571 0.000028604 13 1 -0.000005938 0.000036372 0.000029348 14 1 -0.000439595 -0.000275363 -0.000378852 15 16 0.002948776 -0.000343876 0.004794488 16 8 0.006035530 0.003042372 0.002999980 17 8 0.000650661 0.000671322 0.000280188 18 1 0.000310195 0.000103231 0.000107132 19 1 -0.000122501 -0.000007860 -0.000215973 ------------------------------------------------------------------- Cartesian Forces: Max 0.006035530 RMS 0.001734554 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 = 0.000004475 at pt 68 Maximum DWI gradient std dev = 0.038569996 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.53149 # 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 2.559206 -1.157210 -0.211294 2 6 0 1.467285 -1.388875 0.564377 3 6 0 0.533380 -0.324591 0.890065 4 6 0 0.801303 0.994658 0.365908 5 6 0 1.969323 1.182614 -0.474726 6 6 0 2.819715 0.156996 -0.743948 7 1 0 -1.193183 0.131185 2.120230 8 1 0 3.261194 -1.955285 -0.454133 9 1 0 1.256358 -2.381282 0.960934 10 6 0 -0.672043 -0.611505 1.525844 11 6 0 -0.141940 2.003767 0.509902 12 1 0 2.143786 2.180551 -0.877327 13 1 0 3.702444 0.294227 -1.364332 14 1 0 -0.079779 2.920837 -0.065855 15 16 0 -2.011322 -0.269669 -0.250146 16 8 0 -1.678385 1.161134 -0.405507 17 8 0 -1.770117 -1.366678 -1.136814 18 1 0 -0.830922 2.056333 1.348417 19 1 0 -0.887700 -1.620038 1.857946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359274 0.000000 3 C 2.451575 1.452911 0.000000 4 C 2.837944 2.482771 1.444625 0.000000 5 C 2.427372 2.818570 2.489228 1.451298 0.000000 6 C 1.441777 2.435261 2.851184 2.451009 1.359242 7 H 4.601781 3.436474 2.168423 2.793064 4.223831 8 H 1.090266 2.139227 3.450652 3.927556 3.393488 9 H 2.137729 1.089321 2.181214 3.458049 3.907787 10 C 3.708964 2.470920 1.392687 2.468999 3.768018 11 C 4.219964 3.755342 2.453943 1.388792 2.470064 12 H 3.428822 3.908576 3.463065 2.180421 1.090138 13 H 2.177879 3.398336 3.938047 3.449776 2.141107 14 H 4.859615 4.622144 3.438394 2.161687 2.717980 15 S 4.656068 3.743899 2.789015 3.144663 4.243242 16 O 4.834214 4.163948 2.962733 2.602239 3.648428 17 O 4.432100 3.657228 3.240414 3.800827 4.573911 18 H 4.924685 4.214965 2.782122 2.180971 3.453781 19 H 4.046867 2.696797 2.152776 3.451890 4.632364 6 7 8 9 10 6 C 0.000000 7 H 4.930266 0.000000 8 H 2.177298 5.551772 0.000000 9 H 3.434175 3.695498 2.490633 0.000000 10 C 4.234964 1.084652 4.603955 2.677678 0.000000 11 C 3.708652 2.684182 5.308933 4.624643 2.855310 12 H 2.137626 4.931593 4.304977 4.997704 4.636776 13 H 1.087622 6.011316 2.466468 4.306802 5.320677 14 H 4.062719 3.714942 5.923632 5.563454 3.919403 15 S 4.874915 2.539432 5.539164 4.074722 2.250481 16 O 4.621227 2.770480 5.840708 4.798811 2.808040 17 O 4.852060 3.631085 5.111419 3.819623 2.977549 18 H 4.616559 2.105498 6.007301 4.919278 2.678447 19 H 4.865452 1.796912 4.761451 2.445630 1.083484 11 12 13 14 15 11 C 0.000000 12 H 2.679589 0.000000 13 H 4.605928 2.494956 0.000000 14 H 1.084609 2.480071 4.784384 0.000000 15 S 3.039864 4.864345 5.848633 3.734186 0.000000 16 O 1.977035 3.983819 5.533914 2.401553 1.477220 17 O 4.089319 5.288554 5.723574 4.731488 1.431009 18 H 1.086539 3.717291 5.569150 1.819821 3.059254 19 H 3.937682 5.578181 5.925952 4.997328 2.744098 16 17 18 19 16 O 0.000000 17 O 2.633070 0.000000 18 H 2.143787 4.333066 0.000000 19 H 3.671964 3.132322 3.711946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823330 0.8202509 0.6946899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0759464115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= -0.000156 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000009 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749163051870E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.43D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.03D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.57D-09 Max=7.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000532918 0.000847291 -0.000229517 2 6 -0.000580894 0.000766748 0.000712521 3 6 0.001093424 0.000375892 -0.002088718 4 6 0.000256203 -0.002698105 -0.001205961 5 6 -0.001372832 0.000059487 0.000930904 6 6 0.000099438 -0.000672805 0.000514007 7 1 0.000295732 -0.000190185 0.000245450 8 1 -0.000019965 0.000007685 0.000017075 9 1 -0.000014191 0.000045537 0.000019527 10 6 -0.006421255 0.000272967 -0.006556490 11 6 -0.010304705 -0.004612787 -0.006026448 12 1 -0.000086679 -0.000015578 0.000054804 13 1 -0.000014206 0.000062431 0.000040153 14 1 -0.000764307 -0.000471309 -0.000666847 15 16 0.004976245 -0.000797337 0.008412618 16 8 0.010867552 0.005863365 0.005492811 17 8 0.001164961 0.000966645 0.000420119 18 1 0.000490818 0.000191333 0.000280917 19 1 -0.000198256 -0.000001275 -0.000366926 ------------------------------------------------------------------- Cartesian Forces: Max 0.010867552 RMS 0.003111449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004752 at pt 68 Maximum DWI gradient std dev = 0.017206567 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.79726 # 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 2.560152 -1.155667 -0.211696 2 6 0 1.466350 -1.387440 0.565657 3 6 0 0.535329 -0.323885 0.886244 4 6 0 0.801615 0.989760 0.363709 5 6 0 1.966941 1.182653 -0.472961 6 6 0 2.819882 0.155787 -0.742990 7 1 0 -1.187324 0.128464 2.127253 8 1 0 3.260710 -1.955260 -0.453839 9 1 0 1.256008 -2.380223 0.961295 10 6 0 -0.683838 -0.610963 1.513395 11 6 0 -0.161098 1.994811 0.498248 12 1 0 2.141921 2.180177 -0.876086 13 1 0 3.702038 0.295609 -1.363542 14 1 0 -0.096651 2.910346 -0.080838 15 16 0 -2.007918 -0.270268 -0.244256 16 8 0 -1.663027 1.169685 -0.397687 17 8 0 -1.768465 -1.365516 -1.136311 18 1 0 -0.822752 2.060826 1.358434 19 1 0 -0.891834 -1.619959 1.850046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361763 0.000000 3 C 2.448927 1.449389 0.000000 4 C 2.833090 2.476638 1.438615 0.000000 5 C 2.426500 2.816860 2.483266 1.447483 0.000000 6 C 1.438626 2.434369 2.846695 2.448202 1.361939 7 H 4.600354 3.431987 2.170773 2.794244 4.221590 8 H 1.090304 2.140447 3.447449 3.922839 3.394216 9 H 2.139214 1.089216 2.180262 3.452588 3.905970 10 C 3.714312 2.474759 1.400750 2.467927 3.766868 11 C 4.223119 3.754032 2.451918 1.398230 2.476166 12 H 3.426979 3.906777 3.457929 2.179588 1.090037 13 H 2.176431 3.398936 3.933619 3.446403 2.142555 14 H 4.858826 4.618647 3.434370 2.166370 2.719760 15 S 4.653199 3.738258 2.783704 3.138594 4.238253 16 O 4.824634 4.154506 2.951609 2.585838 3.630771 17 O 4.431238 3.655298 3.237775 3.795089 4.570170 18 H 4.924954 4.214145 2.784635 2.185230 3.450736 19 H 4.047537 2.695320 2.155346 3.447840 4.628562 6 7 8 9 10 6 C 0.000000 7 H 4.929173 0.000000 8 H 2.175880 5.548779 0.000000 9 H 3.432439 3.690914 2.490386 0.000000 10 C 4.237361 1.084929 4.608318 2.682928 0.000000 11 C 3.716036 2.681427 5.312089 4.622070 2.844967 12 H 2.139042 4.930867 4.304859 4.995804 4.635191 13 H 1.087582 6.009946 2.467537 4.306740 5.323020 14 H 4.065982 3.715388 5.923269 5.559303 3.909729 15 S 4.872157 2.540948 5.535482 4.069211 2.226791 16 O 4.609088 2.772320 5.831947 4.792645 2.789579 17 O 4.849947 3.636008 5.109419 3.817986 2.960863 18 H 4.616702 2.111402 6.007323 4.919541 2.679881 19 H 4.863532 1.794753 4.760664 2.445630 1.083822 11 12 13 14 15 11 C 0.000000 12 H 2.688318 0.000000 13 H 4.612740 2.494629 0.000000 14 H 1.085218 2.485312 4.786671 0.000000 15 S 3.015401 4.860562 5.846077 3.714291 0.000000 16 O 1.933732 3.965803 5.520942 2.363012 1.488609 17 O 4.067826 5.284957 5.721658 4.710837 1.432714 18 H 1.087228 3.714379 5.567662 1.822200 3.067121 19 H 3.927836 5.574630 5.924543 4.988416 2.730093 16 17 18 19 16 O 0.000000 17 O 2.642712 0.000000 18 H 2.141064 4.342574 0.000000 19 H 3.664581 3.122748 3.714112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895275 0.8230074 0.6962613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3603408497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= -0.000106 -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) = -0.959345136465E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.28D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.71D-09 Max=9.96D-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 0.000883783 0.001320867 -0.000416215 2 6 -0.000872036 0.001209631 0.001138419 3 6 0.001817515 0.000464915 -0.003186428 4 6 0.000531495 -0.004054120 -0.001903331 5 6 -0.002012523 0.000128966 0.001562775 6 6 0.000193559 -0.001146960 0.000790150 7 1 0.000468401 -0.000262993 0.000432818 8 1 -0.000039962 0.000002541 0.000014333 9 1 -0.000024659 0.000068714 0.000020649 10 6 -0.009748728 0.000516238 -0.009943701 11 6 -0.016154153 -0.007279772 -0.009411404 12 1 -0.000126489 -0.000026939 0.000082468 13 1 -0.000029287 0.000091344 0.000043434 14 1 -0.001095961 -0.000679850 -0.000955157 15 16 0.007124681 -0.001764870 0.012675667 16 8 0.016797700 0.009894456 0.008532688 17 8 0.001797048 0.001166857 0.000539920 18 1 0.000754375 0.000342729 0.000499722 19 1 -0.000264761 0.000008245 -0.000516808 ------------------------------------------------------------------- Cartesian Forces: Max 0.016797700 RMS 0.004816081 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 = 0.000003841 at pt 69 Maximum DWI gradient std dev = 0.009240454 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 1.06305 # 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 2.561228 -1.154064 -0.212210 2 6 0 1.465348 -1.385983 0.567034 3 6 0 0.537591 -0.323327 0.882389 4 6 0 0.802281 0.984862 0.361403 5 6 0 1.964593 1.182811 -0.471024 6 6 0 2.820123 0.154370 -0.742030 7 1 0 -1.180939 0.125514 2.134462 8 1 0 3.260116 -1.955335 -0.453706 9 1 0 1.255663 -2.379253 0.961524 10 6 0 -0.695514 -0.610354 1.501405 11 6 0 -0.180653 1.985902 0.486635 12 1 0 2.140182 2.179790 -0.874937 13 1 0 3.701533 0.296902 -1.363002 14 1 0 -0.111954 2.900807 -0.094299 15 16 0 -2.004792 -0.271161 -0.238549 16 8 0 -1.647758 1.179004 -0.389917 17 8 0 -1.766826 -1.364594 -1.135874 18 1 0 -0.813434 2.066190 1.368083 19 1 0 -0.895393 -1.619800 1.842937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364536 0.000000 3 C 2.446093 1.445482 0.000000 4 C 2.828061 2.470394 1.432776 0.000000 5 C 2.425684 2.815229 2.477199 1.443290 0.000000 6 C 1.435178 2.433465 2.841986 2.445193 1.364943 7 H 4.598696 3.426994 2.173130 2.795600 4.219101 8 H 1.090322 2.141790 3.443943 3.917922 3.395091 9 H 2.140850 1.089117 2.179156 3.447169 3.904239 10 C 3.720008 2.478704 1.409295 2.467328 3.765911 11 C 4.226781 3.753050 2.450517 1.408518 2.482770 12 H 3.425064 3.905050 3.452837 2.178615 1.089928 13 H 2.174838 3.399656 3.928993 3.442749 2.144159 14 H 4.858166 4.615388 3.430870 2.171252 2.721301 15 S 4.650671 3.732782 2.779017 3.133240 4.233686 16 O 4.815635 4.145641 2.941345 2.569993 3.613263 17 O 4.430522 3.653396 3.235423 3.789735 4.566704 18 H 4.925008 4.213315 2.787644 2.189341 3.446753 19 H 4.048304 2.693640 2.157995 3.444025 4.624778 6 7 8 9 10 6 C 0.000000 7 H 4.927833 0.000000 8 H 2.174299 5.545405 0.000000 9 H 3.430579 3.686011 2.490063 0.000000 10 C 4.239989 1.085311 4.612856 2.688414 0.000000 11 C 3.724082 2.678983 5.315683 4.619859 2.834675 12 H 2.140633 4.930149 4.304758 4.993979 4.633904 13 H 1.087568 6.008341 2.468651 4.306682 5.325595 14 H 4.069343 3.716498 5.923018 5.555554 3.900649 15 S 4.869741 2.543083 5.531907 4.063840 2.203793 16 O 4.597371 2.774933 5.823691 4.787216 2.772304 17 O 4.847934 3.641262 5.107296 3.816288 2.944797 18 H 4.616316 2.118636 6.007112 4.920205 2.682455 19 H 4.861563 1.792385 4.759770 2.445547 1.084241 11 12 13 14 15 11 C 0.000000 12 H 2.697729 0.000000 13 H 4.620091 2.494251 0.000000 14 H 1.085935 2.490256 4.788800 0.000000 15 S 2.991272 4.857257 5.843734 3.696624 0.000000 16 O 1.889927 3.947822 5.508167 2.326090 1.501120 17 O 4.046517 5.281614 5.719711 4.692241 1.434369 18 H 1.088030 3.710511 5.565441 1.824067 3.076331 19 H 3.918099 5.571215 5.923135 4.980216 2.717017 16 17 18 19 16 O 0.000000 17 O 2.653397 0.000000 18 H 2.138635 4.353049 0.000000 19 H 3.658551 3.114136 3.717355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962555 0.8256246 0.6976970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6271295550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126622439908E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.00D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001324082 0.001854634 -0.000642643 2 6 -0.001203347 0.001676202 0.001644127 3 6 0.002639132 0.000382324 -0.004368148 4 6 0.000890042 -0.005416767 -0.002778119 5 6 -0.002686983 0.000268483 0.002310625 6 6 0.000320208 -0.001727697 0.001106916 7 1 0.000659840 -0.000351116 0.000624174 8 1 -0.000064661 -0.000006629 0.000007279 9 1 -0.000032653 0.000088622 0.000017884 10 6 -0.013278741 0.000769722 -0.013474149 11 6 -0.022711943 -0.010244359 -0.013157127 12 1 -0.000166409 -0.000038802 0.000107892 13 1 -0.000050119 0.000121604 0.000039437 14 1 -0.001401924 -0.000875044 -0.001213675 15 16 0.009207118 -0.003151278 0.017243815 16 8 0.023306934 0.014785943 0.011837678 17 8 0.002506566 0.001310675 0.000655832 18 1 0.001073305 0.000537927 0.000706506 19 1 -0.000330447 0.000015555 -0.000668304 ------------------------------------------------------------------- Cartesian Forces: Max 0.023306934 RMS 0.006696536 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 = 0.000001526 at pt 71 Maximum DWI gradient std dev = 0.005914766 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.32886 # 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 2.562406 -1.152437 -0.212781 2 6 0 1.464316 -1.384539 0.568484 3 6 0 0.539950 -0.323045 0.878571 4 6 0 0.803100 0.980152 0.358934 5 6 0 1.962297 1.183078 -0.468967 6 6 0 2.820416 0.152825 -0.741056 7 1 0 -1.174378 0.122367 2.141414 8 1 0 3.259445 -1.955486 -0.453686 9 1 0 1.255367 -2.378388 0.961661 10 6 0 -0.706974 -0.609723 1.489773 11 6 0 -0.200470 1.976936 0.475017 12 1 0 2.138536 2.179411 -0.873873 13 1 0 3.700946 0.298145 -1.362656 14 1 0 -0.125990 2.892024 -0.106503 15 16 0 -2.001872 -0.272275 -0.232951 16 8 0 -1.632526 1.188948 -0.382187 17 8 0 -1.765177 -1.363815 -1.135472 18 1 0 -0.803279 2.072154 1.376932 19 1 0 -0.898694 -1.619646 1.836211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367497 0.000000 3 C 2.443209 1.441310 0.000000 4 C 2.823111 2.464322 1.427443 0.000000 5 C 2.424952 2.813707 2.471303 1.438866 0.000000 6 C 1.431556 2.432568 2.837282 2.442133 1.368145 7 H 4.596838 3.421634 2.175336 2.797043 4.216388 8 H 1.090315 2.143198 3.440265 3.913049 3.396088 9 H 2.142574 1.089029 2.177879 3.442037 3.902625 10 C 3.725866 2.482662 1.417946 2.467149 3.765077 11 C 4.230783 3.752301 2.449693 1.419228 2.489755 12 H 3.423144 3.903422 3.448018 2.177481 1.089811 13 H 2.173171 3.400477 3.924395 3.438971 2.145854 14 H 4.857616 4.612339 3.427903 2.176027 2.722650 15 S 4.648412 3.727451 2.774692 3.128381 4.229467 16 O 4.807103 4.137275 2.931772 2.554434 3.595875 17 O 4.429901 3.651509 3.233138 3.784637 4.563437 18 H 4.924735 4.212398 2.790987 2.192998 3.441832 19 H 4.049182 2.691881 2.160543 3.440553 4.621080 6 7 8 9 10 6 C 0.000000 7 H 4.926250 0.000000 8 H 2.172626 5.541733 0.000000 9 H 3.428653 3.680931 2.489655 0.000000 10 C 4.242706 1.085845 4.617422 2.694041 0.000000 11 C 3.732555 2.676715 5.319535 4.617914 2.824373 12 H 2.142347 4.929380 4.304692 4.992264 4.632820 13 H 1.087584 6.006513 2.469819 4.306639 5.328258 14 H 4.072736 3.717963 5.922843 5.552149 3.892027 15 S 4.867581 2.545211 5.528416 4.058622 2.181378 16 O 4.585961 2.777779 5.815837 4.782441 2.756102 17 O 4.845971 3.646335 5.105070 3.814579 2.929225 18 H 4.615286 2.126927 6.006561 4.921158 2.685977 19 H 4.859603 1.789905 4.758838 2.445507 1.084767 11 12 13 14 15 11 C 0.000000 12 H 2.707665 0.000000 13 H 4.627789 2.493832 0.000000 14 H 1.086784 2.494946 4.790780 0.000000 15 S 2.967359 4.854331 5.841554 3.680721 0.000000 16 O 1.845673 3.929846 5.495524 2.290441 1.514549 17 O 4.025245 5.278434 5.717712 4.675241 1.435976 18 H 1.088988 3.705658 5.562418 1.825236 3.086210 19 H 3.908423 5.567958 5.921771 4.972563 2.704412 16 17 18 19 16 O 0.000000 17 O 2.664889 0.000000 18 H 2.135931 4.363863 0.000000 19 H 3.653492 3.105985 3.721482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026152 0.8281424 0.6990246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8830082138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= -0.000040 -0.000047 -0.000011 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167275703510E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001787735 0.002350116 -0.000843506 2 6 -0.001501988 0.002074730 0.002153642 3 6 0.003290697 0.000031442 -0.005438833 4 6 0.001133297 -0.006467811 -0.003779421 5 6 -0.003286994 0.000463577 0.003056252 6 6 0.000454853 -0.002285210 0.001434913 7 1 0.000825038 -0.000444570 0.000760230 8 1 -0.000089269 -0.000018256 -0.000001502 9 1 -0.000033132 0.000100621 0.000013740 10 6 -0.016474692 0.000975525 -0.016754247 11 6 -0.029067836 -0.013230772 -0.016824368 12 1 -0.000201268 -0.000047441 0.000128695 13 1 -0.000073838 0.000151435 0.000031003 14 1 -0.001650541 -0.001036117 -0.001416844 15 16 0.011062572 -0.004683609 0.021686485 16 8 0.029604421 0.019848518 0.014999651 17 8 0.003233524 0.001465192 0.000785550 18 1 0.001393338 0.000736521 0.000834743 19 1 -0.000405915 0.000016108 -0.000826183 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604421 RMS 0.008519354 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 = 0.000003349 at pt 27 Maximum DWI gradient std dev = 0.004610797 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.59468 # 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 2.563659 -1.150822 -0.213358 2 6 0 1.463298 -1.383144 0.569979 3 6 0 0.542200 -0.323120 0.874838 4 6 0 0.803868 0.975772 0.356262 5 6 0 1.960073 1.183436 -0.466838 6 6 0 2.820740 0.151239 -0.740055 7 1 0 -1.167946 0.119051 2.147744 8 1 0 3.258727 -1.955693 -0.453733 9 1 0 1.255160 -2.377635 0.961749 10 6 0 -0.718155 -0.609106 1.478370 11 6 0 -0.220419 1.967807 0.463344 12 1 0 2.136964 2.179063 -0.872869 13 1 0 3.700296 0.299375 -1.362443 14 1 0 -0.139034 2.883803 -0.117718 15 16 0 -1.999083 -0.273541 -0.227376 16 8 0 -1.617292 1.199378 -0.374481 17 8 0 -1.763494 -1.363086 -1.135072 18 1 0 -0.792608 2.078447 1.384630 19 1 0 -0.902016 -1.619557 1.829506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370543 0.000000 3 C 2.440401 1.437014 0.000000 4 C 2.818463 2.458659 1.422853 0.000000 5 C 2.424321 2.812314 2.465800 1.434374 0.000000 6 C 1.427888 2.431701 2.832779 2.439167 1.371432 7 H 4.594808 3.416047 2.177247 2.798469 4.213485 8 H 1.090283 2.144613 3.436556 3.908441 3.397177 9 H 2.144322 1.088953 2.176442 3.437385 3.901153 10 C 3.731716 2.486572 1.426371 2.467290 3.764299 11 C 4.234958 3.751686 2.449339 1.429953 2.497003 12 H 3.421280 3.901917 3.443642 2.176193 1.089690 13 H 2.171500 3.401366 3.920012 3.435222 2.147568 14 H 4.857149 4.609471 3.425434 2.180436 2.723854 15 S 4.646336 3.722241 2.770461 3.123772 4.225523 16 O 4.798933 4.129341 2.922705 2.538898 3.578593 17 O 4.429319 3.649628 3.230711 3.779641 4.560292 18 H 4.924051 4.211339 2.794481 2.195944 3.436020 19 H 4.050174 2.690168 2.162845 3.437473 4.617523 6 7 8 9 10 6 C 0.000000 7 H 4.924432 0.000000 8 H 2.170939 5.537841 0.000000 9 H 3.426716 3.675795 2.489157 0.000000 10 C 4.245387 1.086548 4.621894 2.699734 0.000000 11 C 3.741222 2.674492 5.323471 4.616125 2.813983 12 H 2.144122 4.928507 4.304676 4.990681 4.631837 13 H 1.087626 6.004474 2.471047 4.306616 5.330878 14 H 4.076085 3.719520 5.922703 5.549032 3.883721 15 S 4.865591 2.546785 5.524984 4.053558 2.159387 16 O 4.574753 2.780402 5.808297 4.778233 2.740825 17 O 4.844009 3.650794 5.102755 3.812904 2.913984 18 H 4.613535 2.135990 6.005596 4.922281 2.690218 19 H 4.857703 1.787388 4.757935 2.445627 1.085409 11 12 13 14 15 11 C 0.000000 12 H 2.717969 0.000000 13 H 4.635641 2.493374 0.000000 14 H 1.087798 2.499416 4.792604 0.000000 15 S 2.943532 4.851682 5.839481 3.666146 0.000000 16 O 1.801024 3.911856 5.482957 2.255762 1.528690 17 O 4.003856 5.275334 5.715634 4.659394 1.437541 18 H 1.090141 3.699840 5.558569 1.825597 3.096125 19 H 3.898737 5.564867 5.920483 4.965287 2.691855 16 17 18 19 16 O 0.000000 17 O 2.676957 0.000000 18 H 2.132449 4.374434 0.000000 19 H 3.649051 3.097845 3.726275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087248 0.8306021 0.7002737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1348633107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000022 -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) = -0.216890735920E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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=5.75D-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=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002198974 0.002715910 -0.000954677 2 6 -0.001694224 0.002326716 0.002586587 3 6 0.003546538 -0.000580213 -0.006252917 4 6 0.001074331 -0.007001655 -0.004814659 5 6 -0.003716729 0.000679719 0.003680756 6 6 0.000570238 -0.002686241 0.001744043 7 1 0.000926571 -0.000531362 0.000801658 8 1 -0.000108646 -0.000029958 -0.000008839 9 1 -0.000022886 0.000102387 0.000011590 10 6 -0.018899814 0.001088905 -0.019478816 11 6 -0.034304564 -0.015937177 -0.019973811 12 1 -0.000226844 -0.000049905 0.000144722 13 1 -0.000096732 0.000179197 0.000022494 14 1 -0.001817308 -0.001149863 -0.001549756 15 16 0.012601236 -0.006056072 0.025633818 16 8 0.034890673 0.024326942 0.017611632 17 8 0.003919761 0.001698957 0.000944188 18 1 0.001656326 0.000896334 0.000842192 19 1 -0.000496901 0.000007381 -0.000990204 ------------------------------------------------------------------- Cartesian Forces: Max 0.034890673 RMS 0.010056773 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 = 0.000005477 at pt 28 Maximum DWI gradient std dev = 0.003854011 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 1.86050 # 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 2.564962 -1.149249 -0.213895 2 6 0 1.462331 -1.381828 0.571499 3 6 0 0.544187 -0.323583 0.871197 4 6 0 0.804415 0.971788 0.353354 5 6 0 1.957937 1.183871 -0.464674 6 6 0 2.821079 0.149683 -0.739017 7 1 0 -1.161871 0.115583 2.153195 8 1 0 3.257995 -1.955939 -0.453811 9 1 0 1.255082 -2.377001 0.961827 10 6 0 -0.729041 -0.608532 1.467058 11 6 0 -0.240371 1.958443 0.451584 12 1 0 2.135452 2.178765 -0.871896 13 1 0 3.699594 0.300627 -1.362306 14 1 0 -0.151263 2.876001 -0.128164 15 16 0 -1.996354 -0.274902 -0.221740 16 8 0 -1.602045 1.210166 -0.366804 17 8 0 -1.761749 -1.362325 -1.134648 18 1 0 -0.781710 2.084835 1.390933 19 1 0 -0.905578 -1.619576 1.822536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373585 0.000000 3 C 2.437762 1.432721 0.000000 4 C 2.814267 2.453559 1.419108 0.000000 5 C 2.423803 2.811066 2.460825 1.429951 0.000000 6 C 1.424280 2.430880 2.828605 2.436404 1.374709 7 H 4.592625 3.410343 2.178766 2.799786 4.210425 8 H 1.090230 2.145990 3.432926 3.904249 3.398335 9 H 2.146039 1.088887 2.174881 3.433326 3.899836 10 C 3.737438 2.490406 1.434349 2.467638 3.763529 11 C 4.239164 3.751131 2.449337 1.440387 2.504406 12 H 3.419521 3.900552 3.439803 2.174784 1.089566 13 H 2.169880 3.402294 3.915963 3.431619 2.149240 14 H 4.856735 4.606770 3.423407 2.184309 2.724934 15 S 4.644368 3.717124 2.766085 3.119179 4.221783 16 O 4.791051 4.121801 2.913991 2.523193 3.561424 17 O 4.428726 3.647740 3.227962 3.774577 4.557196 18 H 4.922904 4.210100 2.797964 2.198007 3.429384 19 H 4.051285 2.688607 2.164824 3.434785 4.614149 6 7 8 9 10 6 C 0.000000 7 H 4.922393 0.000000 8 H 2.169305 5.533796 0.000000 9 H 3.424814 3.670694 2.488571 0.000000 10 C 4.247942 1.087413 4.626197 2.705455 0.000000 11 C 3.749883 2.672223 5.327353 4.614412 2.803452 12 H 2.145906 4.927498 4.304727 4.989247 4.630880 13 H 1.087686 6.002236 2.472340 4.306614 5.333356 14 H 4.079310 3.721000 5.922561 5.546162 3.875633 15 S 4.863693 2.547382 5.521587 4.048640 2.137622 16 O 4.563682 2.782492 5.801015 4.774536 2.726325 17 O 4.842004 3.654310 5.100367 3.811305 2.898890 18 H 4.611029 2.145581 6.004177 4.923477 2.694956 19 H 4.855905 1.784881 4.757125 2.446010 1.086159 11 12 13 14 15 11 C 0.000000 12 H 2.728493 0.000000 13 H 4.643477 2.492879 0.000000 14 H 1.089019 2.503665 4.794243 0.000000 15 S 2.919704 4.849227 5.837461 3.652575 0.000000 16 O 1.756085 3.893865 5.470435 2.221874 1.543356 17 O 3.982238 5.272241 5.713449 4.644360 1.439072 18 H 1.091512 3.693108 5.553900 1.825120 3.105548 19 H 3.888989 5.561944 5.919292 4.958270 2.678993 16 17 18 19 16 O 0.000000 17 O 2.689386 0.000000 18 H 2.127824 4.384284 0.000000 19 H 3.644958 3.089360 3.731526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146986 0.8330402 0.7014695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3886070607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= -0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 -0.000020 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.273408853074E-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=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002505432 0.002906083 -0.000940718 2 6 -0.001741735 0.002394862 0.002891368 3 6 0.003329391 -0.001348651 -0.006772420 4 6 0.000639754 -0.007013418 -0.005786982 5 6 -0.003934423 0.000881660 0.004109525 6 6 0.000648558 -0.002853042 0.002014967 7 1 0.000948503 -0.000602318 0.000742577 8 1 -0.000119020 -0.000039199 -0.000012128 9 1 -0.000001429 0.000094266 0.000014293 10 6 -0.020364095 0.001084113 -0.021493159 11 6 -0.037770862 -0.018070418 -0.022273503 12 1 -0.000241023 -0.000045176 0.000157528 13 1 -0.000115409 0.000203730 0.000018003 14 1 -0.001887201 -0.001208743 -0.001609557 15 16 0.013794326 -0.007061016 0.028864206 16 8 0.038561364 0.027644269 0.019362979 17 8 0.004526621 0.002054063 0.001138827 18 1 0.001822064 0.000990346 0.000727215 19 1 -0.000600816 -0.000011411 -0.001153020 ------------------------------------------------------------------- Cartesian Forces: Max 0.038561364 RMS 0.011152047 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 = 0.000006622 at pt 28 Maximum DWI gradient std dev = 0.003237027 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.12633 # 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 2.566301 -1.147736 -0.214354 2 6 0 1.461443 -1.380616 0.573033 3 6 0 0.545804 -0.324432 0.867617 4 6 0 0.804610 0.968199 0.350179 5 6 0 1.955890 1.184370 -0.462497 6 6 0 2.821424 0.148215 -0.737923 7 1 0 -1.156311 0.111958 2.157610 8 1 0 3.257280 -1.956206 -0.453886 9 1 0 1.255168 -2.376485 0.961938 10 6 0 -0.739669 -0.608028 1.455694 11 6 0 -0.260191 1.948829 0.439727 12 1 0 2.133990 2.178535 -0.870915 13 1 0 3.698852 0.301929 -1.362191 14 1 0 -0.162757 2.868541 -0.138012 15 16 0 -1.993619 -0.276320 -0.215951 16 8 0 -1.586813 1.221203 -0.359182 17 8 0 -1.759910 -1.361453 -1.134171 18 1 0 -0.770817 2.091136 1.395703 19 1 0 -0.909549 -1.619742 1.815082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376562 0.000000 3 C 2.435343 1.428530 0.000000 4 C 2.810593 2.449086 1.416199 0.000000 5 C 2.423405 2.809974 2.456427 1.425700 0.000000 6 C 1.420810 2.430119 2.824819 2.433902 1.377906 7 H 4.590303 3.404599 2.179843 2.800923 4.207236 8 H 1.090162 2.147300 3.429454 3.900546 3.399546 9 H 2.147686 1.088831 2.173250 3.429893 3.898682 10 C 3.742964 2.494168 1.441771 2.468088 3.762738 11 C 4.243299 3.750599 2.449579 1.450329 2.511856 12 H 3.417900 3.899341 3.436520 2.173300 1.089444 13 H 2.168347 3.403240 3.912298 3.428230 2.150829 14 H 4.856343 4.604231 3.421758 2.187562 2.725874 15 S 4.642438 3.712063 2.761359 3.114388 4.218178 16 O 4.783430 4.114651 2.905526 2.507212 3.544401 17 O 4.428074 3.645824 3.224730 3.769262 4.554068 18 H 4.921273 4.208661 2.801310 2.199109 3.421997 19 H 4.052521 2.687279 2.166464 3.432451 4.610982 6 7 8 9 10 6 C 0.000000 7 H 4.920143 0.000000 8 H 2.167772 5.529648 0.000000 9 H 3.422980 3.665681 2.487899 0.000000 10 C 4.250323 1.088420 4.630300 2.711201 0.000000 11 C 3.758380 2.669879 5.331083 4.612739 2.792778 12 H 2.147662 4.926336 4.304856 4.987974 4.629899 13 H 1.087758 5.999808 2.473697 4.306630 5.335632 14 H 4.082329 3.722336 5.922383 5.543528 3.867721 15 S 4.861823 2.546691 5.518203 4.043851 2.115849 16 O 4.552725 2.783883 5.793974 4.771329 2.712474 17 O 4.839910 3.656651 5.097913 3.809811 2.883738 18 H 4.607765 2.155517 6.002293 4.924673 2.700011 19 H 4.854242 1.782415 4.756457 2.446735 1.087006 11 12 13 14 15 11 C 0.000000 12 H 2.739096 0.000000 13 H 4.651151 2.492347 0.000000 14 H 1.090480 2.507648 4.795637 0.000000 15 S 2.895854 4.846900 5.835448 3.639818 0.000000 16 O 1.711029 3.875917 5.457962 2.188738 1.558390 17 O 3.960339 5.269087 5.711122 4.629912 1.440577 18 H 1.093106 3.685525 5.548439 1.823836 3.114084 19 H 3.879171 5.559192 5.918212 4.951460 2.665536 16 17 18 19 16 O 0.000000 17 O 2.701978 0.000000 18 H 2.121852 4.393056 0.000000 19 H 3.641027 3.080247 3.737076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206404 0.8354876 0.7026315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6488956085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -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) = -0.334149891049E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.49D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002686763 0.002921876 -0.000797521 2 6 -0.001646821 0.002282832 0.003051391 3 6 0.002695557 -0.002139092 -0.007043779 4 6 -0.000120825 -0.006640835 -0.006622857 5 6 -0.003950722 0.001044081 0.004319285 6 6 0.000684598 -0.002772894 0.002240844 7 1 0.000894803 -0.000653316 0.000602374 8 1 -0.000118358 -0.000043846 -0.000009734 9 1 0.000029509 0.000078517 0.000023567 10 6 -0.020889803 0.000951444 -0.022763638 11 6 -0.039116202 -0.019362279 -0.023511765 12 1 -0.000243600 -0.000033895 0.000169312 13 1 -0.000127551 0.000224220 0.000020486 14 1 -0.001853799 -0.001208597 -0.001601371 15 16 0.014633018 -0.007622098 0.031288740 16 8 0.040238214 0.029463014 0.020050494 17 8 0.005038253 0.002539358 0.001367057 18 1 0.001875554 0.001011065 0.000520469 19 1 -0.000708586 -0.000039556 -0.001303352 ------------------------------------------------------------------- Cartesian Forces: Max 0.040238214 RMS 0.011724321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007114 at pt 19 Maximum DWI gradient std dev = 0.002855801 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.39216 # 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 2.567671 -1.146286 -0.214701 2 6 0 1.460653 -1.379524 0.574579 3 6 0 0.546980 -0.325653 0.864028 4 6 0 0.804356 0.964947 0.346692 5 6 0 1.953924 1.184927 -0.460315 6 6 0 2.821769 0.146875 -0.736750 7 1 0 -1.151369 0.108144 2.160899 8 1 0 3.256616 -1.956474 -0.453924 9 1 0 1.255457 -2.376090 0.962125 10 6 0 -0.750125 -0.607631 1.444108 11 6 0 -0.279722 1.939012 0.427783 12 1 0 2.132572 2.178392 -0.869879 13 1 0 3.698080 0.303314 -1.362040 14 1 0 -0.173508 2.861396 -0.147404 15 16 0 -1.990816 -0.277773 -0.209902 16 8 0 -1.571667 1.232394 -0.351675 17 8 0 -1.757935 -1.360394 -1.133613 18 1 0 -0.760090 2.097231 1.398892 19 1 0 -0.914068 -1.620099 1.806940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379439 0.000000 3 C 2.433164 1.424507 0.000000 4 C 2.807445 2.445241 1.414047 0.000000 5 C 2.423131 2.809044 2.452596 1.421675 0.000000 6 C 1.417521 2.429427 2.821425 2.431675 1.380986 7 H 4.587845 3.398856 2.180468 2.801842 4.203935 8 H 1.090082 2.148529 3.426180 3.897342 3.400801 9 H 2.149242 1.088779 2.171602 3.427065 3.897696 10 C 3.748275 2.497886 1.448615 2.468549 3.761911 11 C 4.247293 3.750085 2.449991 1.459659 2.519234 12 H 3.416438 3.898294 3.433770 2.171785 1.089326 13 H 2.166922 3.404191 3.909017 3.425079 2.152308 14 H 4.855935 4.601863 3.420435 2.190175 2.726615 15 S 4.640490 3.707007 2.756089 3.109202 4.214638 16 O 4.776086 4.107922 2.897259 2.490929 3.527584 17 O 4.427314 3.643843 3.220852 3.763488 4.550812 18 H 4.919154 4.207019 2.804439 2.199246 3.413916 19 H 4.053892 2.686240 2.167795 3.430418 4.608036 6 7 8 9 10 6 C 0.000000 7 H 4.917692 0.000000 8 H 2.166371 5.525421 0.000000 9 H 3.421237 3.660777 2.487149 0.000000 10 C 4.252510 1.089550 4.634207 2.717004 0.000000 11 C 3.766582 2.667496 5.334596 4.611117 2.782011 12 H 2.149366 4.925018 4.305068 4.986870 4.628866 13 H 1.087834 5.997194 2.475118 4.306664 5.337679 14 H 4.085050 3.723556 5.922127 5.541142 3.859993 15 S 4.859925 2.544465 5.514811 4.039167 2.093770 16 O 4.541906 2.784532 5.787198 4.768632 2.699159 17 O 4.837669 3.657640 5.095391 3.808449 2.868271 18 H 4.603755 2.165692 5.999949 4.925829 2.705258 19 H 4.852735 1.780006 4.755972 2.447871 1.087941 11 12 13 14 15 11 C 0.000000 12 H 2.749617 0.000000 13 H 4.658529 2.491777 0.000000 14 H 1.092206 2.511269 4.796699 0.000000 15 S 2.872041 4.844651 5.833406 3.627794 0.000000 16 O 1.666129 3.858086 5.445572 2.156437 1.573655 17 O 3.938166 5.265795 5.708608 4.615899 1.442062 18 H 1.094914 3.677146 5.542216 1.821828 3.121465 19 H 3.869333 5.556609 5.917251 4.944864 2.651203 16 17 18 19 16 O 0.000000 17 O 2.714529 0.000000 18 H 2.114494 4.400504 0.000000 19 H 3.637138 3.070246 3.742827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266477 0.8379722 0.7037740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9193555926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= -0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 -0.000012 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396159607122E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002745255 0.002792366 -0.000539679 2 6 -0.001436544 0.002018800 0.003072172 3 6 0.001764396 -0.002840541 -0.007145850 4 6 -0.001082703 -0.006063259 -0.007276182 5 6 -0.003801935 0.001150889 0.004319216 6 6 0.000681294 -0.002475273 0.002422857 7 1 0.000780946 -0.000684785 0.000410664 8 1 -0.000105906 -0.000042312 -0.000000657 9 1 0.000066973 0.000057975 0.000040264 10 6 -0.020600069 0.000692262 -0.023314468 11 6 -0.038190808 -0.019575636 -0.023558571 12 1 -0.000235428 -0.000017518 0.000182148 13 1 -0.000131610 0.000240144 0.000031713 14 1 -0.001717319 -0.001147329 -0.001533405 15 16 0.015093232 -0.007758860 0.032888668 16 8 0.039700934 0.029624543 0.019544436 17 8 0.005455392 0.003139110 0.001618507 18 1 0.001822209 0.000965687 0.000267496 19 1 -0.000808308 -0.000076262 -0.001429329 ------------------------------------------------------------------- Cartesian Forces: Max 0.039700934 RMS 0.011742205 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= -0.0023288470 Current lowest Hessian eigenvalue = 0.0002845961 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007325 at pt 19 Maximum DWI gradient std dev = 0.002619805 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.65798 # 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 2.569081 -1.144892 -0.214898 2 6 0 1.459972 -1.378569 0.576147 3 6 0 0.547650 -0.327242 0.860316 4 6 0 0.803570 0.961933 0.342819 5 6 0 1.952016 1.185537 -0.458121 6 6 0 2.822112 0.145700 -0.735460 7 1 0 -1.147115 0.104065 2.163001 8 1 0 3.256046 -1.956716 -0.453884 9 1 0 1.255995 -2.375816 0.962445 10 6 0 -0.760546 -0.607385 1.432080 11 6 0 -0.298757 1.929108 0.415792 12 1 0 2.131191 2.178355 -0.868725 13 1 0 3.697292 0.304823 -1.361788 14 1 0 -0.183429 2.854588 -0.156468 15 16 0 -1.987884 -0.279258 -0.203447 16 8 0 -1.556731 1.243646 -0.344386 17 8 0 -1.755757 -1.359053 -1.132939 18 1 0 -0.749616 2.103056 1.400515 19 1 0 -0.919277 -1.620714 1.797883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382201 0.000000 3 C 2.431218 1.420694 0.000000 4 C 2.804780 2.441977 1.412540 0.000000 5 C 2.422978 2.808283 2.449289 1.417897 0.000000 6 C 1.414438 2.428813 2.818395 2.429699 1.383924 7 H 4.585238 3.393112 2.180651 2.802529 4.200532 8 H 1.089996 2.149674 3.423114 3.894597 3.402097 9 H 2.150699 1.088731 2.169986 3.424791 3.896882 10 C 3.753381 2.501609 1.454913 2.468949 3.761040 11 C 4.251087 3.749609 2.450535 1.468291 2.526381 12 H 3.415144 3.897421 3.431501 2.170276 1.089214 13 H 2.165615 3.405143 3.906085 3.422150 2.153662 14 H 4.855468 4.599685 3.419410 2.192167 2.727059 15 S 4.638468 3.701886 2.750059 3.103413 4.211091 16 O 4.769089 4.101693 2.889189 2.474395 3.511071 17 O 4.426386 3.641740 3.216113 3.756993 4.547296 18 H 4.916552 4.205184 2.807323 2.198470 3.405170 19 H 4.055409 2.685536 2.168866 3.428626 4.605315 6 7 8 9 10 6 C 0.000000 7 H 4.915035 0.000000 8 H 2.165118 5.521116 0.000000 9 H 3.419597 3.655965 2.486330 0.000000 10 C 4.254504 1.090798 4.637948 2.722929 0.000000 11 C 3.774354 2.665189 5.337845 4.609605 2.771262 12 H 2.151004 4.923548 4.305369 4.985943 4.627763 13 H 1.087909 5.994390 2.476600 4.306718 5.339489 14 H 4.087369 3.724782 5.921747 5.539046 3.852506 15 S 4.857951 2.540454 5.511386 4.034552 2.070984 16 O 4.531301 2.784496 5.780754 4.766523 2.686272 17 O 4.835200 3.657099 5.092787 3.807242 2.852152 18 H 4.599008 2.176087 5.997155 4.926934 2.710647 19 H 4.851396 1.777662 4.755699 2.449479 1.088964 11 12 13 14 15 11 C 0.000000 12 H 2.759846 0.000000 13 H 4.665458 2.491166 0.000000 14 H 1.094209 2.514372 4.797301 0.000000 15 S 2.848419 4.842440 5.831306 3.616525 0.000000 16 O 1.621798 3.840492 5.433346 2.125183 1.589022 17 O 3.915791 5.262265 5.705839 4.602226 1.443535 18 H 1.096910 3.667992 5.535247 1.819221 3.127527 19 H 3.859593 5.554194 5.916412 4.938551 2.635668 16 17 18 19 16 O 0.000000 17 O 2.726806 0.000000 18 H 2.105873 4.406463 0.000000 19 H 3.633211 3.059065 3.748753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328220 0.8405235 0.7049065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2029066005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= -0.000026 -0.000045 -0.000131 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.456408158533E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002693786 0.002555422 -0.000188022 2 6 -0.001146956 0.001638925 0.002966933 3 6 0.000662058 -0.003385555 -0.007152646 4 6 -0.002094027 -0.005434254 -0.007717664 5 6 -0.003525666 0.001191255 0.004129257 6 6 0.000646646 -0.002007514 0.002564223 7 1 0.000626313 -0.000699972 0.000197446 8 1 -0.000081468 -0.000033386 0.000016070 9 1 0.000107649 0.000035494 0.000064573 10 6 -0.019626413 0.000313079 -0.023173463 11 6 -0.034956495 -0.018514302 -0.022333708 12 1 -0.000217525 0.000002382 0.000197635 13 1 -0.000126381 0.000250990 0.000052749 14 1 -0.001483108 -0.001024891 -0.001414143 15 16 0.015116222 -0.007537965 0.033656753 16 8 0.036825958 0.028078399 0.017762512 17 8 0.005787512 0.003823192 0.001876125 18 1 0.001679289 0.000869450 0.000015443 19 1 -0.000887393 -0.000120749 -0.001520073 ------------------------------------------------------------------- Cartesian Forces: Max 0.036825958 RMS 0.011202882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007447 at pt 29 Maximum DWI gradient std dev = 0.002564008 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.92379 # 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 2.570555 -1.143536 -0.214892 2 6 0 1.459412 -1.377771 0.577754 3 6 0 0.547729 -0.329227 0.856303 4 6 0 0.802165 0.959018 0.338435 5 6 0 1.950134 1.186199 -0.455900 6 6 0 2.822459 0.144725 -0.733992 7 1 0 -1.143611 0.099572 2.163848 8 1 0 3.255630 -1.956889 -0.453698 9 1 0 1.256850 -2.375669 0.962980 10 6 0 -0.771134 -0.607362 1.419301 11 6 0 -0.316969 1.919335 0.403828 12 1 0 2.129840 2.178454 -0.867356 13 1 0 3.696510 0.306514 -1.361340 14 1 0 -0.192331 2.848195 -0.165334 15 16 0 -1.984751 -0.280791 -0.196372 16 8 0 -1.542225 1.254853 -0.337495 17 8 0 -1.753270 -1.357299 -1.132102 18 1 0 -0.739401 2.108613 1.400635 19 1 0 -0.925354 -1.621698 1.787589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384844 0.000000 3 C 2.429482 1.417109 0.000000 4 C 2.802518 2.439227 1.411559 0.000000 5 C 2.422947 2.807702 2.446452 1.414359 0.000000 6 C 1.411572 2.428285 2.815682 2.427913 1.386707 7 H 4.582439 3.387324 2.180407 2.803003 4.197034 8 H 1.089907 2.150737 3.420250 3.892233 3.403428 9 H 2.152058 1.088683 2.168446 3.423000 3.896250 10 C 3.758318 2.505407 1.460728 2.469227 3.760124 11 C 4.254620 3.749225 2.451218 1.476125 2.533057 12 H 3.414023 3.896736 3.429655 2.168796 1.089110 13 H 2.164432 3.406099 3.903451 3.419391 2.154878 14 H 4.854885 4.597740 3.418689 2.193580 2.727052 15 S 4.636322 3.696605 2.742978 3.096779 4.207462 16 O 4.762589 4.096121 2.881383 2.457755 3.495040 17 O 4.425204 3.639416 3.210184 3.749407 4.543329 18 H 4.913472 4.203187 2.809994 2.196876 3.395757 19 H 4.057086 2.685202 2.169735 3.427019 4.602821 6 7 8 9 10 6 C 0.000000 7 H 4.912151 0.000000 8 H 2.164019 5.516692 0.000000 9 H 3.418074 3.651180 2.485452 0.000000 10 C 4.256315 1.092174 4.641570 2.729076 0.000000 11 C 3.781519 2.663183 5.340779 4.608320 2.760733 12 H 2.152571 4.921934 4.305760 4.985205 4.626577 13 H 1.087983 5.991373 2.478141 4.306798 5.341065 14 H 4.089142 3.726251 5.921183 5.537325 3.845380 15 S 4.855859 2.534331 5.507913 4.029961 2.046928 16 O 4.521068 2.783934 5.774789 4.765159 2.673716 17 O 4.832377 3.654784 5.090070 3.806214 2.834900 18 H 4.593510 2.186807 5.993924 4.928016 2.716224 19 H 4.850229 1.775381 4.755664 2.451626 1.090091 11 12 13 14 15 11 C 0.000000 12 H 2.769464 0.000000 13 H 4.671727 2.490509 0.000000 14 H 1.096476 2.516718 4.797256 0.000000 15 S 2.825295 4.840244 5.829134 3.606145 0.000000 16 O 1.578717 3.823330 5.421434 2.095374 1.604352 17 O 3.893375 5.258345 5.702713 4.588829 1.445006 18 H 1.099045 3.658033 5.527511 1.816184 3.132185 19 H 3.850174 5.551945 5.915690 4.932663 2.618483 16 17 18 19 16 O 0.000000 17 O 2.738481 0.000000 18 H 2.096314 4.410809 0.000000 19 H 3.629195 3.046300 3.754934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392812 0.8431764 0.7060339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5018748643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= -0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511928589432E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002548193 0.002247465 0.000237259 2 6 -0.000814691 0.001177848 0.002746351 3 6 -0.000500852 -0.003745513 -0.007117224 4 6 -0.003001766 -0.004854791 -0.007920202 5 6 -0.003146753 0.001155632 0.003765870 6 6 0.000592701 -0.001421818 0.002665578 7 1 0.000450768 -0.000703531 -0.000010189 8 1 -0.000044762 -0.000016101 0.000041993 9 1 0.000148145 0.000013572 0.000096156 10 6 -0.018057943 -0.000178780 -0.022332349 11 6 -0.029482986 -0.016056295 -0.019815837 12 1 -0.000190492 0.000024306 0.000216698 13 1 -0.000110329 0.000255908 0.000084364 14 1 -0.001162099 -0.000844719 -0.001251079 15 16 0.014596357 -0.007035862 0.033552074 16 8 0.031593813 0.024862705 0.014684757 17 8 0.006046366 0.004551717 0.002115237 18 1 0.001468920 0.000740943 -0.000194632 19 1 -0.000932590 -0.000172688 -0.001564825 ------------------------------------------------------------------- Cartesian Forces: Max 0.033552074 RMS 0.010133796 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 = 0.000007441 at pt 29 Maximum DWI gradient std dev = 0.002798842 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 3.18955 # 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 2.572134 -1.142187 -0.214589 2 6 0 1.458986 -1.377168 0.579427 3 6 0 0.547068 -0.331694 0.851704 4 6 0 0.800021 0.956011 0.333333 5 6 0 1.948243 1.186911 -0.453629 6 6 0 2.822823 0.144005 -0.732247 7 1 0 -1.140938 0.094390 2.163329 8 1 0 3.255483 -1.956917 -0.453236 9 1 0 1.258136 -2.375658 0.963867 10 6 0 -0.782149 -0.607688 1.405342 11 6 0 -0.333793 1.910090 0.392047 12 1 0 2.128526 2.178739 -0.865613 13 1 0 3.695785 0.308475 -1.360536 14 1 0 -0.199853 2.842382 -0.174138 15 16 0 -1.981344 -0.282409 -0.188348 16 8 0 -1.528562 1.265850 -0.331330 17 8 0 -1.750289 -1.354921 -1.131031 18 1 0 -0.729383 2.113968 1.399334 19 1 0 -0.932535 -1.623252 1.775573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387362 0.000000 3 C 2.427915 1.413770 0.000000 4 C 2.800543 2.436909 1.410985 0.000000 5 C 2.423031 2.807326 2.444043 1.411042 0.000000 6 C 1.408938 2.427860 2.813227 2.426219 1.389306 7 H 4.579358 3.381396 2.179742 2.803319 4.193461 8 H 1.089818 2.151721 3.417562 3.890133 3.404781 9 H 2.153323 1.088631 2.167023 3.421618 3.895824 10 C 3.763121 2.509367 1.466119 2.469336 3.759176 11 C 4.257794 3.749031 2.452100 1.482986 2.538867 12 H 3.413089 3.896268 3.428186 2.167362 1.089016 13 H 2.163379 3.407069 3.901056 3.416715 2.155930 14 H 4.854106 4.596109 3.418334 2.194464 2.726356 15 S 4.634012 3.691050 2.734411 3.088985 4.203681 16 O 4.756887 4.091512 2.874014 2.441326 3.479851 17 O 4.423626 3.636704 3.202512 3.740168 4.538604 18 H 4.909919 4.201099 2.812559 2.194606 3.385644 19 H 4.058925 2.685274 2.170456 3.425552 4.600570 6 7 8 9 10 6 C 0.000000 7 H 4.908994 0.000000 8 H 2.163080 5.512059 0.000000 9 H 3.416687 3.646287 2.484536 0.000000 10 C 4.257951 1.093704 4.645127 2.735578 0.000000 11 C 3.787785 2.661896 5.343327 4.607478 2.750817 12 H 2.154061 4.920203 4.306244 4.984688 4.625305 13 H 1.088054 5.988101 2.479731 4.306920 5.342409 14 H 4.090146 3.728385 5.920348 5.536130 3.838855 15 S 4.853624 2.525598 5.504407 4.025360 2.020822 16 O 4.511520 2.783145 5.769591 4.764851 2.661448 17 O 4.828992 3.650291 5.087196 3.805408 2.815819 18 H 4.587216 2.198126 5.990265 4.929159 2.722174 19 H 4.849234 1.773156 4.755882 2.454388 1.091356 11 12 13 14 15 11 C 0.000000 12 H 2.777930 0.000000 13 H 4.676988 2.489806 0.000000 14 H 1.098942 2.517918 4.796272 0.000000 15 S 2.803272 4.838075 5.826917 3.596975 0.000000 16 O 1.538112 3.806982 5.410141 2.067759 1.619433 17 O 3.871243 5.253799 5.699060 4.575680 1.446485 18 H 1.101219 3.647166 5.518949 1.812954 3.135404 19 H 3.841502 5.549873 5.915074 4.927482 2.599008 16 17 18 19 16 O 0.000000 17 O 2.749023 0.000000 18 H 2.086429 4.413409 0.000000 19 H 3.625079 3.031348 3.761600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461703 0.8459717 0.7071525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8173625851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= -0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560055028525E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.90D-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=7.59D-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 0.002325772 0.001900619 0.000717033 2 6 -0.000476795 0.000666701 0.002412883 3 6 -0.001622460 -0.003915981 -0.007066523 4 6 -0.003659646 -0.004368114 -0.007845197 5 6 -0.002673400 0.001034249 0.003236800 6 6 0.000538543 -0.000775507 0.002721097 7 1 0.000275210 -0.000700311 -0.000185552 8 1 0.000004949 0.000010257 0.000079814 9 1 0.000184704 -0.000005704 0.000133678 10 6 -0.015919904 -0.000777743 -0.020713489 11 6 -0.022082886 -0.012250107 -0.016123755 12 1 -0.000154153 0.000046625 0.000238977 13 1 -0.000080932 0.000253195 0.000127195 14 1 -0.000775672 -0.000617698 -0.001051810 15 16 0.013367896 -0.006311628 0.032458710 16 8 0.024222892 0.020172250 0.010444360 17 8 0.006240149 0.005271199 0.002298464 18 1 0.001213862 0.000600048 -0.000332356 19 1 -0.000928129 -0.000232352 -0.001550329 ------------------------------------------------------------------- Cartesian Forces: Max 0.032458710 RMS 0.008625524 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 = 0.000007028 at pt 29 Maximum DWI gradient std dev = 0.003440948 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 3.45518 # 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 2.573887 -1.140802 -0.213813 2 6 0 1.458721 -1.376843 0.581181 3 6 0 0.545399 -0.334816 0.846060 4 6 0 0.796978 0.952656 0.327207 5 6 0 1.946326 1.187657 -0.451312 6 6 0 2.823240 0.143634 -0.730064 7 1 0 -1.139206 0.088030 2.161303 8 1 0 3.255845 -1.956654 -0.452225 9 1 0 1.260039 -2.375813 0.965340 10 6 0 -0.793841 -0.608615 1.389710 11 6 0 -0.348179 1.902113 0.380768 12 1 0 2.127293 2.179296 -0.863237 13 1 0 3.695251 0.310831 -1.359075 14 1 0 -0.205316 2.837483 -0.182993 15 16 0 -1.977629 -0.284163 -0.178911 16 8 0 -1.516552 1.276319 -0.326489 17 8 0 -1.746499 -1.351563 -1.129627 18 1 0 -0.719487 2.119263 1.396698 19 1 0 -0.941063 -1.625760 1.761170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389722 0.000000 3 C 2.426460 1.410723 0.000000 4 C 2.798692 2.434949 1.410703 0.000000 5 C 2.423213 2.807216 2.442067 1.407948 0.000000 6 C 1.406580 2.427576 2.810985 2.424475 1.391641 7 H 4.575835 3.375183 2.178660 2.803622 4.189922 8 H 1.089734 2.152617 3.415028 3.888139 3.406102 9 H 2.154496 1.088574 2.165781 3.420577 3.895666 10 C 3.767772 2.513549 1.471083 2.469248 3.758254 11 C 4.260438 3.749214 2.453330 1.488530 2.543139 12 H 3.412368 3.896083 3.427075 2.165997 1.088935 13 H 2.162480 3.408064 3.898851 3.414011 2.156756 14 H 4.853006 4.594945 3.418479 2.194873 2.724607 15 S 4.631560 3.685131 2.723748 3.079663 4.199748 16 O 4.752565 4.088446 2.867450 2.425798 3.466261 17 O 4.421411 3.633310 3.192164 3.728413 4.532627 18 H 4.905923 4.199097 2.815252 2.191905 3.374846 19 H 4.060864 2.685758 2.171067 3.424218 4.598631 6 7 8 9 10 6 C 0.000000 7 H 4.905514 0.000000 8 H 2.162302 5.507062 0.000000 9 H 3.415495 3.641046 2.483632 0.000000 10 C 4.259413 1.095421 4.648643 2.742535 0.000000 11 C 3.792637 2.662128 5.345366 4.607465 2.742322 12 H 2.155458 4.918461 4.306814 4.984460 4.623986 13 H 1.088123 5.984536 2.481319 4.307113 5.343514 14 H 4.090019 3.731938 5.919110 5.535737 3.833451 15 S 4.851302 2.513580 5.501016 4.020796 1.991782 16 O 4.503293 2.782720 5.765735 4.766167 2.649647 17 O 4.824705 3.643001 5.084137 3.804898 2.794027 18 H 4.580081 2.210587 5.986224 4.930547 2.728900 19 H 4.848399 1.771001 4.756326 2.457798 1.092813 11 12 13 14 15 11 C 0.000000 12 H 2.784303 0.000000 13 H 4.680657 2.489078 0.000000 14 H 1.101432 2.517341 4.793908 0.000000 15 S 2.783550 4.836044 5.824807 3.589678 0.000000 16 O 1.502306 3.792239 5.400120 2.043811 1.633854 17 O 3.850065 5.248257 5.694633 4.562835 1.447973 18 H 1.103240 3.635253 5.509502 1.809871 3.137184 19 H 3.834437 5.548043 5.914534 4.923579 2.576483 16 17 18 19 16 O 0.000000 17 O 2.757476 0.000000 18 H 2.077315 4.414035 0.000000 19 H 3.620991 3.013406 3.769235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536347 0.8489380 0.7082357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1460401417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= -0.000016 -0.000058 -0.000231 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598963938705E-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=9.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002052946 0.001545874 0.001224235 2 6 -0.000177575 0.000140235 0.001960636 3 6 -0.002575725 -0.003901497 -0.006992427 4 6 -0.003934606 -0.003955491 -0.007439783 5 6 -0.002106163 0.000821037 0.002550095 6 6 0.000517656 -0.000146370 0.002715407 7 1 0.000126699 -0.000694713 -0.000296879 8 1 0.000068396 0.000045245 0.000133534 9 1 0.000212130 -0.000020550 0.000172822 10 6 -0.013184862 -0.001474248 -0.018151572 11 6 -0.013672786 -0.007547324 -0.011722354 12 1 -0.000108080 0.000066461 0.000261221 13 1 -0.000034510 0.000239784 0.000181036 14 1 -0.000369170 -0.000371713 -0.000829914 15 16 0.011205953 -0.005382679 0.030155818 16 8 0.015531038 0.014567844 0.005555306 17 8 0.006364925 0.005900258 0.002365119 18 1 0.000937160 0.000467677 -0.000384307 19 1 -0.000853423 -0.000299829 -0.001457993 ------------------------------------------------------------------- Cartesian Forces: Max 0.030155818 RMS 0.006895798 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 = 0.000005826 at pt 33 Maximum DWI gradient std dev = 0.004459007 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 = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 3.72043 # 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 2.575907 -1.139343 -0.212264 2 6 0 1.458647 -1.376960 0.582945 3 6 0 0.542361 -0.338818 0.838748 4 6 0 0.792913 0.948680 0.319761 5 6 0 1.944447 1.188370 -0.449058 6 6 0 2.823812 0.143749 -0.727238 7 1 0 -1.138417 0.079751 2.157884 8 1 0 3.257200 -1.955827 -0.450092 9 1 0 1.262791 -2.376176 0.967728 10 6 0 -0.806051 -0.610610 1.372385 11 6 0 -0.358490 1.896588 0.370541 12 1 0 2.126306 2.180236 -0.859880 13 1 0 3.695259 0.313678 -1.356415 14 1 0 -0.207681 2.834034 -0.191894 15 16 0 -1.973811 -0.286060 -0.167670 16 8 0 -1.507592 1.285655 -0.323895 17 8 0 -1.741439 -1.346720 -1.127804 18 1 0 -0.709827 2.124694 1.392830 19 1 0 -0.950784 -1.629889 1.743935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391794 0.000000 3 C 2.425031 1.408103 0.000000 4 C 2.796777 2.433325 1.410593 0.000000 5 C 2.423440 2.807481 2.440613 1.405192 0.000000 6 C 1.404628 2.427511 2.808950 2.422534 1.393520 7 H 4.571652 3.368558 2.177232 2.804241 4.186793 8 H 1.089664 2.153380 3.412650 3.886071 3.407242 9 H 2.155554 1.088508 2.164829 3.419841 3.895886 10 C 3.772044 2.517810 1.475417 2.469025 3.757555 11 C 4.262303 3.750096 2.455156 1.492259 2.544962 12 H 3.411914 3.896301 3.426346 2.164768 1.088874 13 H 2.161782 3.409078 3.896826 3.411218 2.157249 14 H 4.851444 4.594507 3.419323 2.194889 2.721397 15 S 4.629257 3.679029 2.710495 3.068702 4.195935 16 O 4.750584 4.087843 2.862335 2.412503 3.455677 17 O 4.418223 3.628791 3.177882 3.713118 4.524724 18 H 4.901665 4.197592 2.818488 2.189227 3.363692 19 H 4.062623 2.686490 2.171569 3.423123 4.597191 6 7 8 9 10 6 C 0.000000 7 H 4.901763 0.000000 8 H 2.161679 5.501506 0.000000 9 H 3.414633 3.635086 2.482856 0.000000 10 C 4.260678 1.097303 4.651993 2.749741 0.000000 11 C 3.795340 2.665291 5.346752 4.608871 2.736794 12 H 2.156708 4.917047 4.307420 4.984647 4.622828 13 H 1.088191 5.980756 2.482735 4.307419 5.344385 14 H 4.088297 3.738154 5.917334 5.536542 3.830220 15 S 4.849231 2.497980 5.498306 4.016629 1.959787 16 O 4.497521 2.783832 5.764233 4.769939 2.639194 17 O 4.819073 3.632382 5.081013 3.804790 2.769071 18 H 4.572246 2.225037 5.982000 4.932521 2.737072 19 H 4.847686 1.769020 4.756798 2.461576 1.094499 11 12 13 14 15 11 C 0.000000 12 H 2.787221 0.000000 13 H 4.681971 2.488413 0.000000 14 H 1.103576 2.514190 4.789702 0.000000 15 S 2.768192 4.834535 5.823329 3.585357 0.000000 16 O 1.475099 3.780578 5.392634 2.025998 1.646832 17 O 3.831009 5.241245 5.689189 4.550499 1.449432 18 H 1.104783 3.622352 5.499355 1.807391 3.137603 19 H 3.830544 5.546656 5.913996 4.922016 2.550823 16 17 18 19 16 O 0.000000 17 O 2.762309 0.000000 18 H 2.070642 4.412316 0.000000 19 H 3.617507 2.992023 3.778655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616513 0.8520068 0.7092002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4713502425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000021 -0.000065 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628558732603E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.81D-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=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001787762 0.001218151 0.001699347 2 6 0.000026709 -0.000343131 0.001391261 3 6 -0.003158853 -0.003705200 -0.006825398 4 6 -0.003755146 -0.003536733 -0.006683934 5 6 -0.001477555 0.000531643 0.001757653 6 6 0.000582711 0.000344022 0.002629207 7 1 0.000044134 -0.000688020 -0.000304742 8 1 0.000142918 0.000084133 0.000205395 9 1 0.000222371 -0.000029723 0.000201497 10 6 -0.009889948 -0.002221310 -0.014505380 11 6 -0.006221545 -0.003127204 -0.007676654 12 1 -0.000054634 0.000077864 0.000273347 13 1 0.000030878 0.000212399 0.000241736 14 1 -0.000030144 -0.000163065 -0.000618919 15 16 0.007957991 -0.004215460 0.026420657 16 8 0.007424303 0.009250532 0.001203408 17 8 0.006388760 0.006317385 0.002227441 18 1 0.000668680 0.000364163 -0.000366076 19 1 -0.000689391 -0.000370443 -0.001269845 ------------------------------------------------------------------- Cartesian Forces: Max 0.026420657 RMS 0.005291403 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 = 0.000003850 at pt 33 Maximum DWI gradient std dev = 0.004966259 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 3.98504 # 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 2.578308 -1.137817 -0.209605 2 6 0 1.458755 -1.377727 0.584439 3 6 0 0.537858 -0.343771 0.829364 4 6 0 0.787984 0.944019 0.311044 5 6 0 1.942803 1.188897 -0.447156 6 6 0 2.824763 0.144414 -0.723632 7 1 0 -1.137909 0.068843 2.154234 8 1 0 3.260282 -1.954117 -0.445925 9 1 0 1.266440 -2.376798 0.971167 10 6 0 -0.817556 -0.614287 1.354954 11 6 0 -0.363741 1.894350 0.361653 12 1 0 2.125876 2.181561 -0.855399 13 1 0 3.696476 0.316923 -1.351851 14 1 0 -0.206406 2.832336 -0.200838 15 16 0 -1.970651 -0.287912 -0.154942 16 8 0 -1.502889 1.293274 -0.324141 17 8 0 -1.734722 -1.339962 -1.125654 18 1 0 -0.700880 2.130428 1.387803 19 1 0 -0.960315 -1.636429 1.724769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393364 0.000000 3 C 2.423511 1.406095 0.000000 4 C 2.794705 2.432114 1.410540 0.000000 5 C 2.423612 2.808211 2.439764 1.403011 0.000000 6 C 1.403239 2.427744 2.807144 2.420411 1.394717 7 H 4.566622 3.361470 2.175712 2.805770 4.184798 8 H 1.089624 2.153921 3.410450 3.883871 3.407974 9 H 2.156454 1.088434 2.164287 3.419431 3.896574 10 C 3.775424 2.521532 1.478706 2.468972 3.757480 11 C 4.263335 3.752014 2.457808 1.494042 2.544009 12 H 3.411747 3.897014 3.426009 2.163806 1.088835 13 H 2.161318 3.410052 3.895008 3.408488 2.157354 14 H 4.849415 4.595002 3.420950 2.194670 2.716738 15 S 4.627997 3.673582 2.695291 3.056937 4.193028 16 O 4.751788 4.090366 2.859220 2.402819 3.449467 17 O 4.413869 3.622725 3.158973 3.693876 4.514386 18 H 4.897573 4.197209 2.822763 2.187166 3.353001 19 H 4.063529 2.686852 2.171919 3.422554 4.596501 6 7 8 9 10 6 C 0.000000 7 H 4.898019 0.000000 8 H 2.161164 5.495205 0.000000 9 H 3.414268 3.627906 2.482381 0.000000 10 C 4.261764 1.099154 4.654791 2.756226 0.000000 11 C 3.795613 2.673043 5.347562 4.612126 2.736029 12 H 2.157725 4.916682 4.307944 4.985340 4.622361 13 H 1.088256 5.977077 2.483665 4.307856 5.345131 14 H 4.084878 3.748460 5.915076 5.538768 3.830561 15 S 4.848331 2.480529 5.497597 4.013767 1.927676 16 O 4.495336 2.788330 5.766123 4.776655 2.632077 17 O 4.811850 3.619196 5.078315 3.805083 2.742483 18 H 4.564271 2.242442 5.978033 4.935486 2.747390 19 H 4.846946 1.767464 4.756709 2.464650 1.096320 11 12 13 14 15 11 C 0.000000 12 H 2.786019 0.000000 13 H 4.680783 2.487996 0.000000 14 H 1.104974 2.508286 4.783787 0.000000 15 S 2.758858 4.834302 5.823637 3.584775 0.000000 16 O 1.459200 3.773490 5.389141 2.016131 1.657582 17 O 3.814767 5.232436 5.682811 4.538623 1.450777 18 H 1.105613 3.609034 5.489193 1.805813 3.136997 19 H 3.831499 5.546070 5.913279 4.924043 2.524399 16 17 18 19 16 O 0.000000 17 O 2.762263 0.000000 18 H 2.067559 4.407936 0.000000 19 H 3.616017 2.968588 3.790787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697834 0.8548909 0.7098988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7597867546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000099 -0.000081 -0.000221 Rot= 1.000000 -0.000036 0.000059 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650644787561E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-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=5.11D-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=2.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001629964 0.000943075 0.002039463 2 6 0.000107326 -0.000697124 0.000752444 3 6 -0.003160408 -0.003339340 -0.006416786 4 6 -0.003229835 -0.003033253 -0.005714514 5 6 -0.000902439 0.000223695 0.001004620 6 6 0.000771611 0.000574348 0.002473028 7 1 0.000059453 -0.000674728 -0.000194908 8 1 0.000216180 0.000115106 0.000285745 9 1 0.000207351 -0.000033974 0.000198260 10 6 -0.006409308 -0.002869430 -0.010089199 11 6 -0.001839766 -0.000438967 -0.005144771 12 1 -0.000005133 0.000072246 0.000258860 13 1 0.000106223 0.000174136 0.000297848 14 1 0.000147229 -0.000050231 -0.000473284 15 16 0.003970670 -0.002806135 0.021497707 16 8 0.002092036 0.005540606 -0.001279942 17 8 0.006240698 0.006428723 0.001832885 18 1 0.000449470 0.000295866 -0.000326336 19 1 -0.000451324 -0.000424618 -0.001001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.021497707 RMS 0.004023030 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 = 0.000002008 at pt 33 Maximum DWI gradient std dev = 0.004004730 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 = 0.26442 NET REACTION COORDINATE UP TO THIS POINT = 4.24946 # 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 2.581347 -1.136278 -0.205669 2 6 0 1.458986 -1.379240 0.585226 3 6 0 0.532440 -0.349484 0.818131 4 6 0 0.782576 0.938880 0.301360 5 6 0 1.941558 1.189056 -0.445894 6 6 0 2.826467 0.145471 -0.719194 7 1 0 -1.135957 0.054955 2.152670 8 1 0 3.265796 -1.951408 -0.438812 9 1 0 1.270634 -2.377748 0.975118 10 6 0 -0.826577 -0.620050 1.340198 11 6 0 -0.365440 1.894521 0.353248 12 1 0 2.126210 2.182993 -0.850243 13 1 0 3.699673 0.320350 -1.344778 14 1 0 -0.202682 2.831648 -0.210509 15 16 0 -1.969254 -0.289323 -0.141758 16 8 0 -1.502029 1.299349 -0.326539 17 8 0 -1.726253 -1.331104 -1.123526 18 1 0 -0.692952 2.136572 1.381447 19 1 0 -0.967374 -1.645809 1.705836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394359 0.000000 3 C 2.421823 1.404682 0.000000 4 C 2.792657 2.431418 1.410497 0.000000 5 C 2.423678 2.809311 2.439360 1.401504 0.000000 6 C 1.402380 2.428221 2.805513 2.418370 1.395287 7 H 4.560608 3.353734 2.174423 2.808816 4.184473 8 H 1.089617 2.154203 3.408416 3.881752 3.408251 9 H 2.157192 1.088353 2.164124 3.419382 3.897628 10 C 3.777584 2.523916 1.480772 2.469579 3.758398 11 C 4.263998 3.754978 2.461273 1.494618 2.541367 12 H 3.411771 3.898111 3.425933 2.163182 1.088810 13 H 2.161015 3.410894 3.893355 3.406142 2.157223 14 H 4.847192 4.596293 3.423171 2.194382 2.711324 15 S 4.629188 3.670049 2.680201 3.045884 4.191963 16 O 4.756138 4.095579 2.857969 2.396585 3.447420 17 O 4.408609 3.614955 3.136129 3.671152 4.501470 18 H 4.894028 4.198302 2.828318 2.185918 3.343292 19 H 4.062868 2.685899 2.172077 3.422791 4.596551 6 7 8 9 10 6 C 0.000000 7 H 4.894548 0.000000 8 H 2.160677 5.487869 0.000000 9 H 3.414373 3.618889 2.482264 0.000000 10 C 4.262844 1.100663 4.656705 2.760630 0.000000 11 C 3.794414 2.686190 5.348309 4.616898 2.740399 12 H 2.158479 4.918106 4.308272 4.986414 4.623206 13 H 1.088314 5.973767 2.483930 4.308350 5.346062 14 H 4.080447 3.763727 5.912706 5.542037 3.835121 15 S 4.849889 2.465220 5.500593 4.013204 1.900338 16 O 4.496831 2.798035 5.771671 4.785710 2.630274 17 O 4.803230 3.605977 5.076827 3.805405 2.717527 18 H 4.556696 2.263663 5.974664 4.939622 2.760167 19 H 4.845893 1.766544 4.755274 2.465434 1.098041 11 12 13 14 15 11 C 0.000000 12 H 2.782072 0.000000 13 H 4.678296 2.487929 0.000000 14 H 1.105676 2.500750 4.777192 0.000000 15 S 2.754347 4.836024 5.827152 3.586916 0.000000 16 O 1.451956 3.770837 5.390080 2.012388 1.666230 17 O 3.799649 5.221593 5.675996 4.525856 1.451973 18 H 1.105914 3.595868 5.479609 1.804942 3.135932 19 H 3.837415 5.546488 5.912136 4.929984 2.501483 16 17 18 19 16 O 0.000000 17 O 2.757671 0.000000 18 H 2.067067 4.400839 0.000000 19 H 3.618060 2.946222 3.806171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775603 0.8571964 0.7102157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9862225861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000217 -0.000118 -0.000150 Rot= 1.000000 -0.000039 0.000073 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667391421751E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001641255 0.000707873 0.002173808 2 6 0.000130684 -0.000873111 0.000136738 3 6 -0.002625633 -0.002851202 -0.005639646 4 6 -0.002605136 -0.002489619 -0.004781351 5 6 -0.000494318 -0.000048955 0.000423844 6 6 0.001047562 0.000567356 0.002306458 7 1 0.000146526 -0.000644198 -0.000031888 8 1 0.000270152 0.000128188 0.000349512 9 1 0.000168561 -0.000037551 0.000149629 10 6 -0.003413877 -0.003191809 -0.005871536 11 6 -0.000361296 0.000373693 -0.004049631 12 1 0.000024325 0.000047634 0.000209029 13 1 0.000171342 0.000138115 0.000337837 14 1 0.000167566 -0.000030555 -0.000412321 15 16 0.000228831 -0.001339418 0.016364072 16 8 -0.000431191 0.003438098 -0.001909362 17 8 0.005841670 0.006293220 0.001265435 18 1 0.000303128 0.000245164 -0.000302063 19 1 -0.000210151 -0.000432924 -0.000718566 ------------------------------------------------------------------- Cartesian Forces: Max 0.016364072 RMS 0.003061529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001028 at pt 33 Maximum DWI gradient std dev = 0.003715866 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 = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 4.51406 # 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 2.585433 -1.134827 -0.200549 2 6 0 1.459369 -1.381411 0.584915 3 6 0 0.527078 -0.355585 0.805990 4 6 0 0.777055 0.933507 0.290973 5 6 0 1.940716 1.188674 -0.445431 6 6 0 2.829330 0.146662 -0.713860 7 1 0 -1.130942 0.038519 2.154936 8 1 0 3.274057 -1.947931 -0.428477 9 1 0 1.274736 -2.379159 0.978295 10 6 0 -0.832086 -0.627634 1.330046 11 6 0 -0.365969 1.895318 0.344210 12 1 0 2.127096 2.184006 -0.845476 13 1 0 3.705345 0.323901 -1.334918 14 1 0 -0.198604 2.830587 -0.222014 15 16 0 -1.970322 -0.289924 -0.129119 16 8 0 -1.503966 1.304234 -0.329758 17 8 0 -1.716367 -1.320137 -1.121863 18 1 0 -0.685904 2.142981 1.373553 19 1 0 -0.970550 -1.657537 1.689019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394911 0.000000 3 C 2.420158 1.403696 0.000000 4 C 2.791027 2.431214 1.410493 0.000000 5 C 2.423693 2.810453 2.439091 1.400539 0.000000 6 C 1.401852 2.428707 2.804025 2.416743 1.395520 7 H 4.553734 3.345278 2.173477 2.813506 4.185672 8 H 1.089629 2.154298 3.406666 3.880118 3.408281 9 H 2.157768 1.088273 2.164147 3.419628 3.898712 10 C 3.778810 2.524711 1.481881 2.471066 3.760282 11 C 4.264893 3.758557 2.465225 1.494797 2.538439 12 H 3.411841 3.899241 3.425919 2.162840 1.088788 13 H 2.160760 3.411489 3.891860 3.404413 2.157066 14 H 4.845187 4.597928 3.425653 2.194078 2.706009 15 S 4.633991 3.669329 2.667536 3.036666 4.193152 16 O 4.763287 4.102521 2.858332 2.392865 3.448561 17 O 4.403254 3.605849 3.111273 3.645842 4.486195 18 H 4.891163 4.200654 2.834834 2.185190 3.334447 19 H 4.060629 2.683244 2.172029 3.423765 4.596984 6 7 8 9 10 6 C 0.000000 7 H 4.891364 0.000000 8 H 2.160219 5.479419 0.000000 9 H 3.414663 3.607899 2.482389 0.000000 10 C 4.264159 1.101599 4.657896 2.762293 0.000000 11 C 3.793052 2.704000 5.349523 4.622243 2.748531 12 H 2.158987 4.921423 4.308400 4.987497 4.625470 13 H 1.088361 5.970779 2.483720 4.308753 5.347498 14 H 4.075997 3.783490 5.910688 5.545532 3.843108 15 S 4.854811 2.455472 5.508368 4.015180 1.881167 16 O 4.501662 2.813341 5.780643 4.795787 2.634100 17 O 4.793884 3.595286 5.077326 3.805113 2.696919 18 H 4.549665 2.288532 5.971948 4.944703 2.774810 19 H 4.844383 1.766185 4.752348 2.463163 1.099425 11 12 13 14 15 11 C 0.000000 12 H 2.777421 0.000000 13 H 4.675940 2.488054 0.000000 14 H 1.106051 2.493121 4.771043 0.000000 15 S 2.751958 4.839663 5.834717 3.589597 0.000000 16 O 1.448673 3.771549 5.395213 2.011301 1.673046 17 O 3.783133 5.208417 5.669498 4.510193 1.453056 18 H 1.106003 3.583119 5.470643 1.804466 3.134770 19 H 3.846662 5.547660 5.910523 4.938745 2.485062 16 17 18 19 16 O 0.000000 17 O 2.749521 0.000000 18 H 2.067363 4.391143 0.000000 19 H 3.623821 2.927651 3.824197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849647 0.8586004 0.7101082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1459739555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000346 -0.000174 -0.000071 Rot= 1.000000 -0.000029 0.000079 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680467114417E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-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 0.001765020 0.000500611 0.002126267 2 6 0.000189548 -0.000896976 -0.000351953 3 6 -0.001876651 -0.002335056 -0.004581426 4 6 -0.002039618 -0.002034395 -0.004013463 5 6 -0.000254012 -0.000278147 0.000019287 6 6 0.001327985 0.000465072 0.002177972 7 1 0.000228609 -0.000582999 0.000086835 8 1 0.000293873 0.000125134 0.000374853 9 1 0.000120579 -0.000045295 0.000070395 10 6 -0.001405993 -0.003058859 -0.002847718 11 6 -0.000181507 0.000241878 -0.003578595 12 1 0.000027926 0.000013800 0.000134248 13 1 0.000212723 0.000115132 0.000358761 14 1 0.000114325 -0.000058589 -0.000396487 15 16 -0.002306869 -0.000181493 0.012120693 16 8 -0.001564454 0.002155994 -0.001615722 17 8 0.005173792 0.006042058 0.000695055 18 1 0.000217646 0.000197550 -0.000287420 19 1 -0.000042923 -0.000385420 -0.000491583 ------------------------------------------------------------------- Cartesian Forces: Max 0.012120693 RMS 0.002405267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000382 at pt 33 Maximum DWI gradient std dev = 0.003716747 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 = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 4.77869 # 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 2.590784 -1.133584 -0.194610 2 6 0 1.460056 -1.383985 0.583435 3 6 0 0.522620 -0.361623 0.794301 4 6 0 0.771789 0.928072 0.280286 5 6 0 1.940206 1.187628 -0.445834 6 6 0 2.833550 0.147820 -0.707676 7 1 0 -1.122982 0.021260 2.160474 8 1 0 3.284607 -1.944145 -0.415774 9 1 0 1.278191 -2.381150 0.979400 10 6 0 -0.834426 -0.635920 1.324291 11 6 0 -0.366627 1.895498 0.334288 12 1 0 2.127957 2.184097 -0.842345 13 1 0 3.713413 0.327661 -1.322580 14 1 0 -0.195649 2.828170 -0.235679 15 16 0 -1.973592 -0.289687 -0.117596 16 8 0 -1.508125 1.307910 -0.332671 17 8 0 -1.705989 -1.307408 -1.120998 18 1 0 -0.679473 2.149213 1.364393 19 1 0 -0.970400 -1.669981 1.675119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395206 0.000000 3 C 2.418919 1.403023 0.000000 4 C 2.790107 2.431300 1.410535 0.000000 5 C 2.423715 2.811251 2.438783 1.399935 0.000000 6 C 1.401488 2.428966 2.802831 2.415724 1.395645 7 H 4.546663 3.336743 2.172795 2.819144 4.187646 8 H 1.089638 2.154340 3.405470 3.879225 3.408272 9 H 2.158152 1.088210 2.164171 3.419964 3.899453 10 C 3.779788 2.524504 1.482466 2.473044 3.762613 11 C 4.266304 3.762161 2.469204 1.494931 2.535971 12 H 3.411859 3.900019 3.425843 2.162658 1.088770 13 H 2.160521 3.411779 3.890688 3.403355 2.156963 14 H 4.843697 4.599409 3.428053 2.193748 2.701374 15 S 4.642372 3.671358 2.658534 3.029581 4.196190 16 O 4.772946 4.110432 2.860303 2.391234 3.452283 17 O 4.398939 3.596498 3.087001 3.619441 4.469429 18 H 4.888950 4.203685 2.841537 2.184636 3.326302 19 H 4.057788 2.679681 2.171809 3.425006 4.597391 6 7 8 9 10 6 C 0.000000 7 H 4.888399 0.000000 8 H 2.159855 5.470531 0.000000 9 H 3.414829 3.596128 2.482577 0.000000 10 C 4.265816 1.101976 4.658939 2.761870 0.000000 11 C 3.792255 2.723930 5.351351 4.627235 2.758083 12 H 2.159264 4.925788 4.308385 4.988219 4.628447 13 H 1.088397 5.967936 2.483400 4.308953 5.349510 14 H 4.072236 3.805291 5.909281 5.548480 3.852462 15 S 4.862943 2.451495 5.520398 4.018918 1.869924 16 O 4.509609 2.831886 5.792499 4.805647 2.641566 17 O 4.784970 3.587940 5.080238 3.803934 2.681409 18 H 4.543168 2.314871 5.969799 4.950237 2.789728 19 H 4.842742 1.766110 4.748904 2.458851 1.100387 11 12 13 14 15 11 C 0.000000 12 H 2.773211 0.000000 13 H 4.674404 2.488102 0.000000 14 H 1.106333 2.486366 4.765990 0.000000 15 S 2.749830 4.844333 5.845949 3.591108 0.000000 16 O 1.446758 3.774726 5.404189 2.010769 1.677865 17 O 3.764353 5.193014 5.664274 4.490871 1.454023 18 H 1.106057 3.571074 5.462172 1.804245 3.133570 19 H 3.856813 5.548996 5.908882 4.948207 2.474961 16 17 18 19 16 O 0.000000 17 O 2.738704 0.000000 18 H 2.067482 4.379398 0.000000 19 H 3.631557 2.913901 3.842841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923221 0.8589822 0.7096044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2489346220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000437 -0.000220 -0.000029 Rot= 1.000000 -0.000009 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691183503265E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001878641 0.000343920 0.001985024 2 6 0.000291804 -0.000836830 -0.000639276 3 6 -0.001219344 -0.001890947 -0.003538554 4 6 -0.001581235 -0.001718587 -0.003410583 5 6 -0.000121369 -0.000458649 -0.000257819 6 6 0.001545691 0.000373505 0.002082563 7 1 0.000257643 -0.000488869 0.000126435 8 1 0.000290469 0.000113506 0.000364066 9 1 0.000081508 -0.000055767 -0.000004712 10 6 -0.000372303 -0.002592049 -0.001250024 11 6 -0.000277518 -0.000088643 -0.003258527 12 1 0.000015130 -0.000016517 0.000056742 13 1 0.000231249 0.000103866 0.000364220 14 1 0.000055957 -0.000093458 -0.000386164 15 16 -0.003433934 0.000421161 0.009202671 16 8 -0.002175829 0.001303530 -0.001052487 17 8 0.004329490 0.005732305 0.000227403 18 1 0.000172029 0.000155860 -0.000271882 19 1 0.000031921 -0.000307338 -0.000339095 ------------------------------------------------------------------- Cartesian Forces: Max 0.009202671 RMS 0.001994940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003866066 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 = 0.26503 NET REACTION COORDINATE UP TO THIS POINT = 5.04371 # 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 2.597287 -1.132554 -0.188183 2 6 0 1.461182 -1.386724 0.581098 3 6 0 0.519327 -0.367372 0.783784 4 6 0 0.766992 0.922614 0.269595 5 6 0 1.939943 1.185920 -0.447069 6 6 0 2.839058 0.148921 -0.700759 7 1 0 -1.113425 0.005109 2.167256 8 1 0 3.296611 -1.940387 -0.401842 9 1 0 1.280956 -2.383711 0.978162 10 6 0 -0.834770 -0.643787 1.321232 11 6 0 -0.367684 1.894706 0.323720 12 1 0 2.128315 2.183093 -0.841499 13 1 0 3.723440 0.331716 -1.308312 14 1 0 -0.194133 2.824197 -0.251139 15 16 0 -1.978194 -0.288962 -0.107132 16 8 0 -1.514155 1.310480 -0.334592 17 8 0 -1.696086 -1.293426 -1.121061 18 1 0 -0.673241 2.155073 1.354438 19 1 0 -0.968558 -1.681538 1.663908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395395 0.000000 3 C 2.418293 1.402587 0.000000 4 C 2.789848 2.431455 1.410600 0.000000 5 C 2.423726 2.811554 2.438414 1.399554 0.000000 6 C 1.401202 2.428972 2.802067 2.415294 1.395756 7 H 4.540017 3.328919 2.172238 2.824695 4.189519 8 H 1.089632 2.154417 3.404906 3.878991 3.408283 9 H 2.158351 1.088175 2.164135 3.420235 3.899719 10 C 3.781037 2.524114 1.482847 2.474913 3.764804 11 C 4.268185 3.765472 2.472943 1.495120 2.534095 12 H 3.411784 3.900312 3.425676 2.162530 1.088766 13 H 2.160323 3.411848 3.889977 3.402871 2.156911 14 H 4.842713 4.600493 3.430190 2.193387 2.697521 15 S 4.653305 3.675330 2.652827 3.024217 4.200313 16 O 4.784747 4.118983 2.863739 2.391467 3.458172 17 O 4.396498 3.588091 3.064974 3.593259 4.452205 18 H 4.887180 4.206916 2.847911 2.184059 3.318646 19 H 4.055474 2.676384 2.171509 3.426054 4.597599 6 7 8 9 10 6 C 0.000000 7 H 4.885521 0.000000 8 H 2.159610 5.462017 0.000000 9 H 3.414774 3.585173 2.482703 0.000000 10 C 4.267769 1.102030 4.660307 2.760675 0.000000 11 C 3.792165 2.743234 5.353638 4.631539 2.767155 12 H 2.159355 4.930020 4.308282 4.988474 4.631256 13 H 1.088423 5.965023 2.483208 4.308971 5.351951 14 H 4.069337 3.826354 5.908406 5.550619 3.861305 15 S 4.873403 2.450947 5.535127 4.023418 1.863744 16 O 4.520371 2.850231 5.806558 4.814873 2.649995 17 O 4.777505 3.583114 5.085554 3.802399 2.669960 18 H 4.537039 2.340253 5.968001 4.955908 2.803714 19 H 4.841505 1.766103 4.746155 2.454303 1.101023 11 12 13 14 15 11 C 0.000000 12 H 2.769642 0.000000 13 H 4.673731 2.487958 0.000000 14 H 1.106588 2.480586 4.762085 0.000000 15 S 2.747323 4.849100 5.859753 3.591012 0.000000 16 O 1.445368 3.779682 5.416503 2.010164 1.680858 17 O 3.743825 5.175943 5.661043 4.468495 1.454849 18 H 1.106135 3.559725 5.453959 1.804203 3.132475 19 H 3.866093 5.550050 5.907801 4.956691 2.468849 16 17 18 19 16 O 0.000000 17 O 2.726161 0.000000 18 H 2.067196 4.366515 0.000000 19 H 3.639210 2.904476 3.860384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999880 0.8584729 0.7087781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3129542852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000016 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) = -0.700355328716E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-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=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001910627 0.000248091 0.001831204 2 6 0.000392628 -0.000747766 -0.000735348 3 6 -0.000750222 -0.001551931 -0.002727033 4 6 -0.001227489 -0.001497965 -0.002944636 5 6 -0.000040963 -0.000576785 -0.000442564 6 6 0.001666454 0.000315980 0.001991983 7 1 0.000245419 -0.000381363 0.000115779 8 1 0.000272248 0.000099533 0.000336590 9 1 0.000058263 -0.000061891 -0.000052704 10 6 0.000069049 -0.002035068 -0.000582960 11 6 -0.000343411 -0.000334723 -0.002966258 12 1 0.000000035 -0.000038181 -0.000006042 13 1 0.000233448 0.000097214 0.000358951 14 1 0.000015818 -0.000118271 -0.000369906 15 16 -0.003639109 0.000548816 0.007288733 16 8 -0.002504422 0.000782121 -0.000464575 17 8 0.003439508 0.005356603 -0.000138771 18 1 0.000151391 0.000126385 -0.000254812 19 1 0.000050727 -0.000230799 -0.000237631 ------------------------------------------------------------------- Cartesian Forces: Max 0.007288733 RMS 0.001713409 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 = 0.004234582 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 = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 5.30911 # 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 2.604684 -1.131658 -0.181385 2 6 0 1.462788 -1.389490 0.578343 3 6 0 0.517052 -0.372819 0.774376 4 6 0 0.762700 0.917127 0.258940 5 6 0 1.939884 1.183659 -0.449046 6 6 0 2.845635 0.149996 -0.693225 7 1 0 -1.103358 -0.008842 2.173689 8 1 0 3.309447 -1.936753 -0.387277 9 1 0 1.283333 -2.386674 0.975226 10 6 0 -0.834059 -0.650718 1.319392 11 6 0 -0.368995 1.893103 0.312741 12 1 0 2.128092 2.181103 -0.842903 13 1 0 3.734950 0.336051 -1.292561 14 1 0 -0.193758 2.818895 -0.268003 15 16 0 -1.983402 -0.288157 -0.097480 16 8 0 -1.521698 1.312270 -0.335145 17 8 0 -1.687295 -1.278637 -1.122094 18 1 0 -0.666685 2.160763 1.344019 19 1 0 -0.966163 -1.691460 1.654970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395561 0.000000 3 C 2.418165 1.402308 0.000000 4 C 2.790038 2.431589 1.410665 0.000000 5 C 2.423694 2.811449 2.437998 1.399302 0.000000 6 C 1.400955 2.428821 2.801694 2.415311 1.395875 7 H 4.533947 3.322112 2.171702 2.829462 4.190719 8 H 1.089615 2.154545 3.404819 3.879194 3.408297 9 H 2.158422 1.088161 2.164056 3.420413 3.899601 10 C 3.782669 2.523974 1.483162 2.476354 3.766573 11 C 4.270376 3.768474 2.476406 1.495378 2.532697 12 H 3.411617 3.900219 3.425428 2.162404 1.088779 13 H 2.160181 3.411817 3.889678 3.402805 2.156901 14 H 4.842070 4.601190 3.432031 2.192989 2.694290 15 S 4.665733 3.680475 2.649447 3.020069 4.204999 16 O 4.798276 4.128090 2.868286 2.393230 3.465843 17 O 4.396319 3.581452 3.045693 3.568068 4.435349 18 H 4.885566 4.210133 2.853903 2.183385 3.311196 19 H 4.054199 2.673971 2.171219 3.426747 4.597642 6 7 8 9 10 6 C 0.000000 7 H 4.882518 0.000000 8 H 2.159456 5.454194 0.000000 9 H 3.414559 3.575849 2.482736 0.000000 10 C 4.269885 1.101976 4.662107 2.759590 0.000000 11 C 3.792656 2.760401 5.356189 4.635252 2.775005 12 H 2.159321 4.933352 4.308124 4.988366 4.633472 13 H 1.088440 5.961801 2.483190 4.308888 5.354610 14 H 4.067154 3.845169 5.907864 5.552059 3.868852 15 S 4.885334 2.451674 5.551225 4.028154 1.860098 16 O 4.533509 2.866112 5.822270 4.823635 2.657755 17 O 4.772041 3.579881 5.093181 3.801463 2.661418 18 H 4.530998 2.363519 5.966293 4.961629 2.816566 19 H 4.840950 1.766096 4.744658 2.450634 1.101458 11 12 13 14 15 11 C 0.000000 12 H 2.766568 0.000000 13 H 4.673732 2.487650 0.000000 14 H 1.106825 2.475535 4.759095 0.000000 15 S 2.744538 4.853584 5.875151 3.589662 0.000000 16 O 1.444247 3.785981 5.431574 2.009441 1.682564 17 O 3.722446 5.157996 5.660125 4.444085 1.455529 18 H 1.106252 3.548777 5.445688 1.804276 3.131912 19 H 3.873924 5.550724 5.907555 4.963642 2.464775 16 17 18 19 16 O 0.000000 17 O 2.712842 0.000000 18 H 2.066538 4.353485 0.000000 19 H 3.645761 2.898714 3.876339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080528 0.8572758 0.7076906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3507861344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000494 -0.000226 -0.000048 Rot= 1.000000 0.000043 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708381225999E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-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 0.001863358 0.000197456 0.001701168 2 6 0.000466890 -0.000651572 -0.000701738 3 6 -0.000442901 -0.001296056 -0.002168779 4 6 -0.000959072 -0.001323038 -0.002590633 5 6 0.000019642 -0.000631643 -0.000557315 6 6 0.001688379 0.000279579 0.001887328 7 1 0.000217996 -0.000282583 0.000087952 8 1 0.000248947 0.000087210 0.000307985 9 1 0.000047633 -0.000060641 -0.000071793 10 6 0.000242661 -0.001545319 -0.000343544 11 6 -0.000342570 -0.000455140 -0.002686677 12 1 -0.000009366 -0.000051607 -0.000048336 13 1 0.000224222 0.000090479 0.000345828 14 1 -0.000007632 -0.000131908 -0.000349240 15 16 -0.003421984 0.000418562 0.005938398 16 8 -0.002625285 0.000499897 0.000078931 17 8 0.002593570 0.004916631 -0.000425659 18 1 0.000145818 0.000109101 -0.000238320 19 1 0.000049695 -0.000169409 -0.000165555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938398 RMS 0.001492498 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 = 0.004564913 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 5.57467 # 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 2.612731 -1.130809 -0.174193 2 6 0 1.464857 -1.392193 0.575553 3 6 0 0.515555 -0.377991 0.765731 4 6 0 0.758871 0.911634 0.248233 5 6 0 1.940039 1.180997 -0.451655 6 6 0 2.853008 0.151059 -0.685203 7 1 0 -1.093297 -0.020329 2.179039 8 1 0 3.322783 -1.933206 -0.372179 9 1 0 1.285654 -2.389788 0.971508 10 6 0 -0.832774 -0.656665 1.317967 11 6 0 -0.370340 1.890987 0.301505 12 1 0 2.127486 2.178349 -0.846180 13 1 0 3.747498 0.340563 -1.275708 14 1 0 -0.194162 2.812571 -0.286036 15 16 0 -1.988792 -0.287546 -0.088499 16 8 0 -1.530400 1.313613 -0.334100 17 8 0 -1.679982 -1.263426 -1.124096 18 1 0 -0.659339 2.166621 1.333318 19 1 0 -0.963633 -1.699674 1.647969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.418334 1.402123 0.000000 4 C 2.790486 2.431702 1.410723 0.000000 5 C 2.423623 2.811097 2.437546 1.399128 0.000000 6 C 1.400732 2.428600 2.801569 2.415613 1.396005 7 H 4.528301 3.316222 2.171121 2.833213 4.191046 8 H 1.089593 2.154711 3.405005 3.879648 3.408307 9 H 2.158423 1.088158 2.163960 3.420528 3.899246 10 C 3.784555 2.524141 1.483446 2.477343 3.767898 11 C 4.272734 3.771250 2.479633 1.495690 2.531638 12 H 3.411387 3.899894 3.425121 2.162270 1.088805 13 H 2.160086 3.411754 3.889634 3.403000 2.156920 14 H 4.841632 4.601600 3.433598 2.192550 2.691519 15 S 4.678937 3.686313 2.647573 3.016799 4.210014 16 O 4.813138 4.137683 2.873514 2.396135 3.474961 17 O 4.398555 3.577066 3.029163 3.544317 4.419495 18 H 4.883859 4.213262 2.859647 2.182595 3.303687 19 H 4.053919 2.672487 2.170987 3.427128 4.597608 6 7 8 9 10 6 C 0.000000 7 H 4.879199 0.000000 8 H 2.159359 5.446978 0.000000 9 H 3.414263 3.568175 2.482711 0.000000 10 C 4.272013 1.101927 4.664204 2.758892 0.000000 11 C 3.793536 2.775055 5.358867 4.638562 2.781649 12 H 2.159213 4.935542 4.307934 4.988040 4.635081 13 H 1.088449 5.958089 2.483299 4.308767 5.357285 14 H 4.065492 3.861393 5.907514 5.553000 3.875080 15 S 4.898108 2.452559 5.567899 4.032993 1.857626 16 O 4.548524 2.878599 5.839235 4.832178 2.664208 17 O 4.768794 3.577736 5.103101 3.802006 2.655106 18 H 4.524765 2.384600 5.964444 4.967370 2.828651 19 H 4.841038 1.766083 4.744354 2.448091 1.101768 11 12 13 14 15 11 C 0.000000 12 H 2.763855 0.000000 13 H 4.674186 2.487246 0.000000 14 H 1.107050 2.471041 4.756780 0.000000 15 S 2.741805 4.857825 5.891436 3.587539 0.000000 16 O 1.443293 3.793431 5.448822 2.008661 1.683494 17 O 3.701057 5.140026 5.661565 4.418570 1.456080 18 H 1.106405 3.537900 5.437069 1.804424 3.132402 19 H 3.880439 5.551113 5.908064 4.969186 2.461783 16 17 18 19 16 O 0.000000 17 O 2.699555 0.000000 18 H 2.065588 4.341178 0.000000 19 H 3.650989 2.896172 3.890994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163950 0.8555578 0.7063804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3680740598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000507 -0.000202 -0.000065 Rot= 1.000000 0.000073 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) = -0.715473907977E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-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=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001766065 0.000173176 0.001599485 2 6 0.000513462 -0.000553015 -0.000598036 3 6 -0.000248602 -0.001093254 -0.001796112 4 6 -0.000754275 -0.001169331 -0.002318586 5 6 0.000073083 -0.000637998 -0.000620386 6 6 0.001633084 0.000250834 0.001762352 7 1 0.000188942 -0.000203746 0.000059260 8 1 0.000225124 0.000077984 0.000284186 9 1 0.000044252 -0.000053851 -0.000070209 10 6 0.000309397 -0.001172086 -0.000273332 11 6 -0.000296403 -0.000481524 -0.002423241 12 1 -0.000011885 -0.000058571 -0.000072685 13 1 0.000207464 0.000082287 0.000326284 14 1 -0.000020971 -0.000137808 -0.000326748 15 16 -0.003058124 0.000205500 0.004888457 16 8 -0.002601291 0.000360202 0.000556888 17 8 0.001837406 0.004435614 -0.000639450 18 1 0.000147952 0.000100039 -0.000224086 19 1 0.000045321 -0.000124454 -0.000114038 ------------------------------------------------------------------- Cartesian Forces: Max 0.004888457 RMS 0.001307121 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 = 0.005038055 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 5.84029 # 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 2.621239 -1.129944 -0.166545 2 6 0 1.467357 -1.394750 0.573016 3 6 0 0.514628 -0.382898 0.757534 4 6 0 0.755459 0.906179 0.237383 5 6 0 1.940435 1.178073 -0.454799 6 6 0 2.860914 0.152099 -0.676843 7 1 0 -1.083459 -0.029601 2.183094 8 1 0 3.336459 -1.929671 -0.356440 9 1 0 1.288167 -2.392804 0.967814 10 6 0 -0.831135 -0.661800 1.316554 11 6 0 -0.371537 1.888625 0.290110 12 1 0 2.126767 2.175046 -0.850894 13 1 0 3.760678 0.345113 -1.258135 14 1 0 -0.195096 2.805476 -0.305110 15 16 0 -1.994150 -0.287249 -0.080153 16 8 0 -1.539950 1.314743 -0.331310 17 8 0 -1.674352 -1.248122 -1.127010 18 1 0 -0.650873 2.172945 1.322421 19 1 0 -0.961019 -1.706436 1.642516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395893 0.000000 3 C 2.418638 1.401992 0.000000 4 C 2.791073 2.431814 1.410772 0.000000 5 C 2.423535 2.810627 2.437070 1.399003 0.000000 6 C 1.400529 2.428352 2.801556 2.416068 1.396140 7 H 4.522869 3.310988 2.170466 2.836035 4.190572 8 H 1.089570 2.154895 3.405316 3.880236 3.408318 9 H 2.158395 1.088157 2.163863 3.420613 3.898775 10 C 3.786506 2.524506 1.483701 2.477993 3.768876 11 C 4.275161 3.773873 2.482659 1.496029 2.530808 12 H 3.411127 3.899459 3.424779 2.162142 1.088837 13 H 2.160019 3.411680 3.889700 3.403338 2.156955 14 H 4.841329 4.601820 3.434916 2.192073 2.689115 15 S 4.692485 3.692590 2.646665 3.014208 4.215268 16 O 4.828989 4.147656 2.879038 2.399842 3.485256 17 O 4.403245 3.575182 3.015253 3.522295 4.405108 18 H 4.881886 4.216272 2.865279 2.181691 3.295931 19 H 4.054333 2.671701 2.170825 3.427310 4.597560 6 7 8 9 10 6 C 0.000000 7 H 4.875483 0.000000 8 H 2.159298 5.440145 0.000000 9 H 3.413936 3.561776 2.482668 0.000000 10 C 4.274025 1.101923 4.666396 2.758521 0.000000 11 C 3.794636 2.787438 5.361590 4.641609 2.787380 12 H 2.159069 4.936710 4.307730 4.987605 4.636239 13 H 1.088453 5.953834 2.483478 4.308637 5.359818 14 H 4.064208 3.875307 5.907295 5.553604 3.880250 15 S 4.911284 2.453167 5.584736 4.037971 1.855717 16 O 4.564947 2.887537 5.857151 4.840648 2.669194 17 O 4.767799 3.576414 5.115322 3.804617 2.650622 18 H 4.518133 2.403974 5.962286 4.973096 2.840476 19 H 4.841565 1.766067 4.744890 2.446459 1.101992 11 12 13 14 15 11 C 0.000000 12 H 2.761422 0.000000 13 H 4.674901 2.486797 0.000000 14 H 1.107264 2.467057 4.754975 0.000000 15 S 2.739416 4.861985 5.908094 3.584989 0.000000 16 O 1.442461 3.801961 5.467709 2.007886 1.683970 17 O 3.680318 5.122775 5.665258 4.392650 1.456522 18 H 1.106586 3.526839 5.427893 1.804629 3.134352 19 H 3.885995 5.551344 5.909066 4.973654 2.459480 16 17 18 19 16 O 0.000000 17 O 2.686908 0.000000 18 H 2.064412 4.330233 0.000000 19 H 3.654951 2.896406 3.904900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248385 0.8534400 0.7048731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3669773106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000523 -0.000172 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721776962012E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001645118 0.000163142 0.001518095 2 6 0.000539779 -0.000454263 -0.000464480 3 6 -0.000126055 -0.000924571 -0.001537406 4 6 -0.000595068 -0.001029054 -0.002097746 5 6 0.000120514 -0.000615019 -0.000647504 6 6 0.001529197 0.000223762 0.001619418 7 1 0.000162217 -0.000146788 0.000034955 8 1 0.000202368 0.000071636 0.000265322 9 1 0.000044255 -0.000044303 -0.000057062 10 6 0.000331725 -0.000909701 -0.000270983 11 6 -0.000230616 -0.000453890 -0.002180402 12 1 -0.000009731 -0.000061017 -0.000084533 13 1 0.000186680 0.000073014 0.000301622 14 1 -0.000029112 -0.000139500 -0.000303776 15 16 -0.002670694 0.000007493 0.004020232 16 8 -0.002485616 0.000295558 0.000959175 17 8 0.001190508 0.003941630 -0.000782216 18 1 0.000152546 0.000095164 -0.000212998 19 1 0.000041986 -0.000093293 -0.000079712 ------------------------------------------------------------------- Cartesian Forces: Max 0.004020232 RMS 0.001148719 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 = 0.005799549 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 6.10594 # 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 2.630078 -1.129011 -0.158391 2 6 0 1.470267 -1.397081 0.570939 3 6 0 0.514126 -0.387530 0.749588 4 6 0 0.752429 0.900810 0.226356 5 6 0 1.941092 1.174987 -0.458393 6 6 0 2.869135 0.153101 -0.668306 7 1 0 -1.073968 -0.037156 2.185879 8 1 0 3.350383 -1.926079 -0.339938 9 1 0 1.291036 -2.395522 0.964734 10 6 0 -0.829254 -0.666357 1.314924 11 6 0 -0.372463 1.886210 0.278627 12 1 0 2.126149 2.171359 -0.856685 13 1 0 3.774135 0.349572 -1.240237 14 1 0 -0.196415 2.797782 -0.325133 15 16 0 -1.999370 -0.287278 -0.072464 16 8 0 -1.550087 1.315804 -0.326707 17 8 0 -1.670492 -1.233003 -1.130725 18 1 0 -0.641123 2.179930 1.311356 19 1 0 -0.958272 -1.712130 1.638122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396047 0.000000 3 C 2.418982 1.401896 0.000000 4 C 2.791732 2.431940 1.410808 0.000000 5 C 2.423450 2.810113 2.436578 1.398919 0.000000 6 C 1.400347 2.428091 2.801566 2.416595 1.396273 7 H 4.517489 3.306140 2.169732 2.838175 4.189517 8 H 1.089548 2.155081 3.405665 3.880896 3.408334 9 H 2.158355 1.088156 2.163772 3.420688 3.898256 10 C 3.788362 2.524929 1.483920 2.478450 3.769618 11 C 4.277592 3.776387 2.485506 1.496371 2.530133 12 H 3.410865 3.898981 3.424419 2.162031 1.088871 13 H 2.159968 3.411592 3.889779 3.403743 2.156997 14 H 4.841133 4.601918 3.436002 2.191563 2.687035 15 S 4.706133 3.699190 2.646409 3.012182 4.220710 16 O 4.845537 4.157890 2.884568 2.404096 3.496498 17 O 4.410346 3.575884 3.003824 3.502195 4.392492 18 H 4.879550 4.219146 2.870895 2.180679 3.287820 19 H 4.055088 2.671317 2.170717 3.427395 4.597514 6 7 8 9 10 6 C 0.000000 7 H 4.871409 0.000000 8 H 2.159262 5.433476 0.000000 9 H 3.413605 3.556168 2.482631 0.000000 10 C 4.275838 1.101972 4.668494 2.758310 0.000000 11 C 3.795827 2.798045 5.364303 4.644481 2.792520 12 H 2.158907 4.937153 4.307525 4.987122 4.637125 13 H 1.088453 5.949112 2.483684 4.308505 5.362103 14 H 4.063213 3.887436 5.907187 5.553979 3.884654 15 S 4.924560 2.453373 5.601524 4.043172 1.854108 16 O 4.582367 2.893143 5.875762 4.849097 2.672735 17 O 4.768996 3.575717 5.129804 3.809599 2.647634 18 H 4.510988 2.422316 5.959715 4.978770 2.852501 19 H 4.842286 1.766058 4.745841 2.445376 1.102154 11 12 13 14 15 11 C 0.000000 12 H 2.759221 0.000000 13 H 4.675732 2.486338 0.000000 14 H 1.107467 2.463586 4.753568 0.000000 15 S 2.737542 4.866189 5.924747 3.582190 0.000000 16 O 1.441732 3.811504 5.487757 2.007160 1.684151 17 O 3.660688 5.106785 5.671022 4.366819 1.456871 18 H 1.106788 3.515433 5.418057 1.804883 3.137978 19 H 3.890945 5.551504 5.910265 4.977359 2.457680 16 17 18 19 16 O 0.000000 17 O 2.675324 0.000000 18 H 2.063051 4.321050 0.000000 19 H 3.657756 2.898850 3.918609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332300 0.8510112 0.7031900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3486311147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727403542123E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001517639 0.000160950 0.001447131 2 6 0.000553389 -0.000358885 -0.000324825 3 6 -0.000046649 -0.000781759 -0.001343151 4 6 -0.000469255 -0.000901710 -0.001905064 5 6 0.000158883 -0.000577879 -0.000651022 6 6 0.001400673 0.000197650 0.001465376 7 1 0.000138385 -0.000108911 0.000016026 8 1 0.000181176 0.000067455 0.000249638 9 1 0.000045587 -0.000034009 -0.000039089 10 6 0.000332190 -0.000735397 -0.000297834 11 6 -0.000163204 -0.000402058 -0.001960232 12 1 -0.000005641 -0.000060671 -0.000088836 13 1 0.000164685 0.000063582 0.000273502 14 1 -0.000034657 -0.000139392 -0.000280759 15 16 -0.002311474 -0.000135562 0.003285941 16 8 -0.002315469 0.000268436 0.001279017 17 8 0.000657621 0.003459195 -0.000861072 18 1 0.000156324 0.000091714 -0.000205159 19 1 0.000039797 -0.000072752 -0.000059588 ------------------------------------------------------------------- Cartesian Forces: Max 0.003459195 RMS 0.001013521 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 = 0.006869234 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.37160 # 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 2.639153 -1.127972 -0.149720 2 6 0 1.473578 -1.399122 0.569464 3 6 0 0.513954 -0.391879 0.741805 4 6 0 0.749755 0.895565 0.215188 5 6 0 1.942003 1.171807 -0.462368 6 6 0 2.877492 0.154052 -0.659753 7 1 0 -1.064923 -0.043574 2.187517 8 1 0 3.364484 -1.922370 -0.322622 9 1 0 1.294369 -2.397803 0.962655 10 6 0 -0.827206 -0.670575 1.312923 11 6 0 -0.373053 1.883857 0.267109 12 1 0 2.125737 2.167402 -0.863296 13 1 0 3.787571 0.353846 -1.222392 14 1 0 -0.198035 2.789598 -0.346007 15 16 0 -2.004409 -0.287576 -0.065458 16 8 0 -1.560580 1.316881 -0.320319 17 8 0 -1.668398 -1.218294 -1.135096 18 1 0 -0.630073 2.187675 1.300114 19 1 0 -0.955353 -1.717154 1.634253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396178 0.000000 3 C 2.419322 1.401826 0.000000 4 C 2.792433 2.432082 1.410829 0.000000 5 C 2.423375 2.809587 2.436077 1.398874 0.000000 6 C 1.400187 2.427818 2.801556 2.417153 1.396397 7 H 4.512069 3.301453 2.168929 2.839915 4.188155 8 H 1.089527 2.155257 3.406013 3.881599 3.408359 9 H 2.158308 1.088154 2.163690 3.420758 3.897722 10 C 3.790011 2.525296 1.484102 2.478835 3.770219 11 C 4.279982 3.778811 2.488191 1.496701 2.529553 12 H 3.410612 3.898488 3.424049 2.161949 1.088904 13 H 2.159925 3.411483 3.889826 3.404177 2.157039 14 H 4.841025 4.601930 3.436868 2.191029 2.685248 15 S 4.719749 3.706083 2.646640 3.010648 4.226287 16 O 4.862526 4.168273 2.889924 2.408718 3.508463 17 O 4.419742 3.579138 2.994725 3.484125 4.381796 18 H 4.876820 4.221885 2.876562 2.179573 3.279315 19 H 4.055881 2.671072 2.170641 3.427454 4.597455 6 7 8 9 10 6 C 0.000000 7 H 4.867097 0.000000 8 H 2.159247 5.426814 0.000000 9 H 3.413276 3.550907 2.482610 0.000000 10 C 4.277411 1.102068 4.670360 2.758095 0.000000 11 C 3.797017 2.807426 5.366967 4.647224 2.797339 12 H 2.158737 4.937224 4.307326 4.986619 4.637878 13 H 1.088451 5.944083 2.483899 4.308372 5.364087 14 H 4.062439 3.898346 5.907177 5.554188 3.888535 15 S 4.937730 2.453175 5.618157 4.048704 1.852681 16 O 4.600420 2.895817 5.894829 4.857534 2.674939 17 O 4.772253 3.575458 5.146430 3.817039 2.645826 18 H 4.503301 2.440297 5.956696 4.984373 2.865069 19 H 4.842993 1.766063 4.746837 2.444499 1.102272 11 12 13 14 15 11 C 0.000000 12 H 2.757202 0.000000 13 H 4.676573 2.485885 0.000000 14 H 1.107660 2.460617 4.752473 0.000000 15 S 2.736246 4.870479 5.941124 3.579203 0.000000 16 O 1.441094 3.821929 5.508529 2.006510 1.684109 17 O 3.642449 5.092374 5.678631 4.341408 1.457142 18 H 1.107006 3.503604 5.407545 1.805182 3.143318 19 H 3.895567 5.551635 5.911413 4.980540 2.456263 16 17 18 19 16 O 0.000000 17 O 2.665070 0.000000 18 H 2.061535 4.313813 0.000000 19 H 3.659511 2.902858 3.932575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414565 0.8483393 0.7013521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3141076946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000557 -0.000123 -0.000089 Rot= 1.000000 0.000152 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732448441845E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001393014 0.000163313 0.001379169 2 6 0.000559298 -0.000270948 -0.000192541 3 6 0.000007012 -0.000661957 -0.001184981 4 6 -0.000369484 -0.000789003 -0.001727533 5 6 0.000185312 -0.000535923 -0.000639607 6 6 0.001263558 0.000173887 0.001308136 7 1 0.000117339 -0.000085666 0.000002169 8 1 0.000161737 0.000064818 0.000235467 9 1 0.000047300 -0.000024146 -0.000020420 10 6 0.000320007 -0.000625047 -0.000335464 11 6 -0.000104108 -0.000344281 -0.001762554 12 1 -0.000001610 -0.000058822 -0.000088963 13 1 0.000143367 0.000054823 0.000243733 14 1 -0.000038742 -0.000138718 -0.000257762 15 16 -0.001999360 -0.000217028 0.002666163 16 8 -0.002114452 0.000259068 0.001513405 17 8 0.000234225 0.003007526 -0.000888269 18 1 0.000157575 0.000088106 -0.000200038 19 1 0.000038011 -0.000060001 -0.000050111 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007526 RMS 0.000898644 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 = 0.008228066 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.63728 # 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 2.648395 -1.126793 -0.140555 2 6 0 1.477289 -1.400832 0.568680 3 6 0 0.514054 -0.395953 0.734171 4 6 0 0.747411 0.890462 0.203957 5 6 0 1.943134 1.168572 -0.466666 6 6 0 2.885847 0.154951 -0.651327 7 1 0 -1.056395 -0.049409 2.188176 8 1 0 3.378702 -1.918496 -0.304515 9 1 0 1.298241 -2.399568 0.961801 10 6 0 -0.825054 -0.674660 1.310458 11 6 0 -0.373288 1.881624 0.255604 12 1 0 2.125542 2.163249 -0.870554 13 1 0 3.800751 0.357891 -1.204934 14 1 0 -0.199901 2.780989 -0.367607 15 16 0 -2.009262 -0.288058 -0.059142 16 8 0 -1.571217 1.318021 -0.312269 17 8 0 -1.667993 -1.204149 -1.139966 18 1 0 -0.617826 2.196187 1.288667 19 1 0 -0.952263 -1.721868 1.630411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396281 0.000000 3 C 2.419646 1.401781 0.000000 4 C 2.793161 2.432236 1.410832 0.000000 5 C 2.423312 2.809055 2.435574 1.398869 0.000000 6 C 1.400050 2.427532 2.801518 2.417725 1.396508 7 H 4.506575 3.296766 2.168071 2.841513 4.186746 8 H 1.089506 2.155416 3.406349 3.882329 3.408391 9 H 2.158254 1.088153 2.163617 3.420824 3.897182 10 C 3.791399 2.525538 1.484248 2.479233 3.770748 11 C 4.282299 3.781160 2.490735 1.497009 2.529018 12 H 3.410374 3.897986 3.423675 2.161899 1.088935 13 H 2.159888 3.411348 3.889832 3.404628 2.157078 14 H 4.840981 4.601872 3.437529 2.190474 2.683710 15 S 4.733273 3.713282 2.647283 3.009547 4.231935 16 O 4.879726 4.178710 2.895013 2.413572 3.520914 17 O 4.431254 3.584823 2.987792 3.468098 4.373029 18 H 4.873713 4.224504 2.882327 2.178391 3.270429 19 H 4.056498 2.670779 2.170572 3.427526 4.597358 6 7 8 9 10 6 C 0.000000 7 H 4.862696 0.000000 8 H 2.159251 5.420063 0.000000 9 H 3.412952 3.545639 2.482600 0.000000 10 C 4.278743 1.102201 4.671919 2.757762 0.000000 11 C 3.798143 2.816089 5.369550 4.649874 2.802035 12 H 2.158561 4.937247 4.307139 4.986106 4.638594 13 H 1.088446 5.938936 2.484113 4.308234 5.365765 14 H 4.061824 3.908550 5.907244 5.554271 3.892073 15 S 4.950659 2.452620 5.634597 4.054673 1.851382 16 O 4.618778 2.896054 5.914118 4.865955 2.675964 17 O 4.777383 3.575473 5.165017 3.826878 2.644898 18 H 4.495103 2.458488 5.953241 4.989902 2.878400 19 H 4.843539 1.766087 4.747616 2.443581 1.102360 11 12 13 14 15 11 C 0.000000 12 H 2.755304 0.000000 13 H 4.677343 2.485448 0.000000 14 H 1.107841 2.458097 4.751603 0.000000 15 S 2.735506 4.874822 5.957041 3.576029 0.000000 16 O 1.440542 3.833030 5.529624 2.005952 1.683878 17 O 3.625724 5.079652 5.687826 4.316615 1.457350 18 H 1.107234 3.491330 5.396406 1.805519 3.150263 19 H 3.900059 5.551743 5.912337 4.983357 2.455128 16 17 18 19 16 O 0.000000 17 O 2.656274 0.000000 18 H 2.059885 4.308526 0.000000 19 H 3.660333 2.907799 3.947125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8494434 0.8454797 0.6993833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2647537035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000570 -0.000109 -0.000099 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736991231277E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001275514 0.000168561 0.001309955 2 6 0.000559627 -0.000193539 -0.000074920 3 6 0.000044704 -0.000563858 -0.001048420 4 6 -0.000291108 -0.000691951 -0.001559819 5 6 0.000198715 -0.000494013 -0.000618795 6 6 0.001127457 0.000153743 0.001154596 7 1 0.000098972 -0.000072636 -0.000007338 8 1 0.000144110 0.000063250 0.000221761 9 1 0.000048943 -0.000015293 -0.000003327 10 6 0.000300205 -0.000558146 -0.000372853 11 6 -0.000057458 -0.000290372 -0.001585824 12 1 0.000001327 -0.000056261 -0.000086863 13 1 0.000123735 0.000047239 0.000213983 14 1 -0.000041806 -0.000137883 -0.000234823 15 16 -0.001736712 -0.000246214 0.002150517 16 8 -0.001897727 0.000256344 0.001664289 17 8 -0.000090205 0.002600121 -0.000877821 18 1 0.000155659 0.000083559 -0.000196722 19 1 0.000036047 -0.000052651 -0.000047578 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600121 RMS 0.000801057 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 = 0.009846931 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.90298 # 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 2.657754 -1.125445 -0.130945 2 6 0 1.481398 -1.402193 0.568628 3 6 0 0.514383 -0.399784 0.726706 4 6 0 0.745364 0.885495 0.192755 5 6 0 1.944427 1.165305 -0.471237 6 6 0 2.894094 0.155810 -0.643142 7 1 0 -1.048427 -0.055132 2.188037 8 1 0 3.392990 -1.914405 -0.285699 9 1 0 1.302703 -2.400788 0.962267 10 6 0 -0.822849 -0.678784 1.307485 11 6 0 -0.373184 1.879523 0.244146 12 1 0 2.125506 2.158946 -0.878343 13 1 0 3.813500 0.361705 -1.188122 14 1 0 -0.201968 2.771994 -0.389788 15 16 0 -2.013942 -0.288630 -0.053495 16 8 0 -1.581805 1.319241 -0.302758 17 8 0 -1.669148 -1.190646 -1.145195 18 1 0 -0.604562 2.205407 1.276981 19 1 0 -0.949033 -1.726568 1.626196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396354 0.000000 3 C 2.419956 1.401760 0.000000 4 C 2.793903 2.432394 1.410814 0.000000 5 C 2.423255 2.808516 2.435076 1.398904 0.000000 6 C 1.399934 2.427235 2.801463 2.418307 1.396603 7 H 4.501003 3.291971 2.167176 2.843170 4.185496 8 H 1.089486 2.155555 3.406673 3.883076 3.408426 9 H 2.158188 1.088153 2.163552 3.420882 3.896635 10 C 3.792517 2.525626 1.484364 2.479694 3.771251 11 C 4.284520 3.783441 2.493166 1.497292 2.528478 12 H 3.410148 3.897475 3.423302 2.161879 1.088966 13 H 2.159858 3.411189 3.889808 3.405090 2.157112 14 H 4.840974 4.601752 3.438006 2.189902 2.682367 15 S 4.746684 3.720815 2.648301 3.008817 4.237585 16 O 4.896924 4.189120 2.899801 2.418550 3.533609 17 O 4.444664 3.592754 2.982832 3.454032 4.366079 18 H 4.870270 4.227028 2.888228 2.177157 3.261199 19 H 4.056822 2.670330 2.170489 3.427623 4.597201 6 7 8 9 10 6 C 0.000000 7 H 4.858348 0.000000 8 H 2.159271 5.413174 0.000000 9 H 3.412632 3.540117 2.482597 0.000000 10 C 4.279855 1.102361 4.673146 2.757254 0.000000 11 C 3.799155 2.824456 5.372029 4.652457 2.806746 12 H 2.158379 4.937477 4.306963 4.985582 4.639327 13 H 1.088441 5.933847 2.484325 4.308090 5.367160 14 H 4.061306 3.918458 5.907359 5.554256 3.895394 15 S 4.963269 2.451776 5.650839 4.061172 1.850187 16 O 4.637144 2.894383 5.933409 4.874350 2.676004 17 O 4.784159 3.575629 5.185345 3.838976 2.644592 18 H 4.486459 2.477312 5.949390 4.995372 2.892601 19 H 4.843848 1.766138 4.748030 2.442476 1.102429 11 12 13 14 15 11 C 0.000000 12 H 2.753455 0.000000 13 H 4.677980 2.485028 0.000000 14 H 1.108013 2.455941 4.750875 0.000000 15 S 2.735245 4.879143 5.972387 3.572641 0.000000 16 O 1.440064 3.844549 5.550682 2.005496 1.683486 17 O 3.610502 5.068567 5.698339 4.292525 1.457506 18 H 1.107467 3.478627 5.384723 1.805884 3.158598 19 H 3.904555 5.551821 5.912951 4.985915 2.454191 16 17 18 19 16 O 0.000000 17 O 2.648936 0.000000 18 H 2.058123 4.305050 0.000000 19 H 3.660357 2.913140 3.962453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571512 0.8424791 0.6973100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2022781953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000578 -0.000101 -0.000111 Rot= 1.000000 0.000187 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741097034111E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001166222 0.000175372 0.001237842 2 6 0.000554939 -0.000128194 0.000024390 3 6 0.000071596 -0.000485336 -0.000926640 4 6 -0.000230501 -0.000610267 -0.001400697 5 6 0.000200262 -0.000454246 -0.000591956 6 6 0.000997559 0.000137842 0.001009790 7 1 0.000083189 -0.000066164 -0.000013369 8 1 0.000128204 0.000062403 0.000208034 9 1 0.000050229 -0.000007692 0.000011111 10 6 0.000276197 -0.000518704 -0.000403199 11 6 -0.000023928 -0.000244676 -0.001427864 12 1 0.000002879 -0.000053440 -0.000083552 13 1 0.000106181 0.000040988 0.000185546 14 1 -0.000044023 -0.000136829 -0.000212097 15 16 -0.001517943 -0.000238225 0.001729805 16 8 -0.001675925 0.000253813 0.001738649 17 8 -0.000329451 0.002244255 -0.000842683 18 1 0.000150624 0.000077841 -0.000194216 19 1 0.000033688 -0.000048741 -0.000048895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244255 RMS 0.000717577 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 = 0.011686922 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.16871 # 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 2.667193 -1.123900 -0.120950 2 6 0 1.485898 -1.403210 0.569311 3 6 0 0.514912 -0.403415 0.719442 4 6 0 0.743574 0.880642 0.181673 5 6 0 1.945814 1.162017 -0.476038 6 6 0 2.902157 0.156651 -0.635277 7 1 0 -1.041022 -0.061106 2.187282 8 1 0 3.407314 -1.910052 -0.266278 9 1 0 1.307780 -2.401473 0.964057 10 6 0 -0.820632 -0.683075 1.304006 11 6 0 -0.372779 1.877536 0.232759 12 1 0 2.125537 2.154523 -0.886580 13 1 0 3.825702 0.365315 -1.172133 14 1 0 -0.204206 2.762635 -0.412401 15 16 0 -2.018473 -0.289215 -0.048459 16 8 0 -1.592176 1.320535 -0.292035 17 8 0 -1.671703 -1.177782 -1.150668 18 1 0 -0.590499 2.215231 1.265018 19 1 0 -0.945711 -1.731474 1.621326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.420262 1.401764 0.000000 4 C 2.794651 2.432547 1.410774 0.000000 5 C 2.423198 2.807965 2.434590 1.398977 0.000000 6 C 1.399839 2.426929 2.801405 2.418894 1.396678 7 H 4.495367 3.287004 2.166255 2.845021 4.184554 8 H 1.089466 2.155676 3.406991 3.883831 3.408458 9 H 2.158109 1.088154 2.163496 3.420926 3.896078 10 C 3.793382 2.525560 1.484454 2.480239 3.771756 11 C 4.286625 3.785662 2.495514 1.497549 2.527891 12 H 3.409932 3.896950 3.422932 2.161887 1.088996 13 H 2.159836 3.411010 3.889772 3.405563 2.157142 14 H 4.840974 4.601573 3.438324 2.189317 2.681159 15 S 4.759981 3.728705 2.649671 3.008394 4.243168 16 O 4.913935 4.199433 2.904292 2.423559 3.546317 17 O 4.459735 3.602719 2.979638 3.441774 4.360759 18 H 4.866545 4.229485 2.894286 2.175895 3.251680 19 H 4.056815 2.669685 2.170382 3.427746 4.596972 6 7 8 9 10 6 C 0.000000 7 H 4.854165 0.000000 8 H 2.159306 5.406131 0.000000 9 H 3.412316 3.534186 2.482592 0.000000 10 C 4.280784 1.102540 4.674055 2.756555 0.000000 11 C 3.800018 2.832850 5.374380 4.654997 2.811560 12 H 2.158190 4.938090 4.306796 4.985046 4.640101 13 H 1.088435 5.928955 2.484535 4.307941 5.368315 14 H 4.060827 3.928374 5.907489 5.554165 3.898583 15 S 4.975515 2.450710 5.666897 4.068265 1.849083 16 O 4.655263 2.891317 5.952500 4.882710 2.675271 17 O 4.792341 3.575840 5.207185 3.853154 2.644708 18 H 4.477446 2.497048 5.945194 5.000800 2.907689 19 H 4.843899 1.766217 4.748028 2.441132 1.102488 11 12 13 14 15 11 C 0.000000 12 H 2.751586 0.000000 13 H 4.678437 2.484626 0.000000 14 H 1.108173 2.454047 4.750210 0.000000 15 S 2.735362 4.883351 5.987106 3.569006 0.000000 16 O 1.439649 3.856217 5.571393 2.005144 1.682959 17 O 3.596672 5.058955 5.709910 4.269130 1.457624 18 H 1.107700 3.465532 5.372590 1.806269 3.168056 19 H 3.909134 5.551859 5.913233 4.988276 2.453388 16 17 18 19 16 O 0.000000 17 O 2.642946 0.000000 18 H 2.056271 4.303148 0.000000 19 H 3.659730 2.918491 3.978645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645697 0.8393769 0.6951597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1286632619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744817559316E-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 0.001064702 0.000182632 0.001162579 2 6 0.000544908 -0.000074930 0.000104279 3 6 0.000090628 -0.000423465 -0.000816512 4 6 -0.000184230 -0.000542115 -0.001250664 5 6 0.000192424 -0.000417232 -0.000561005 6 6 0.000876577 0.000125802 0.000876890 7 1 0.000069837 -0.000063542 -0.000016811 8 1 0.000113817 0.000061970 0.000194139 9 1 0.000050945 -0.000001365 0.000022513 10 6 0.000250500 -0.000495011 -0.000423065 11 6 -0.000002230 -0.000208204 -0.001286339 12 1 0.000003209 -0.000050574 -0.000079527 13 1 0.000090725 0.000035977 0.000159297 14 1 -0.000045491 -0.000135352 -0.000189836 15 16 -0.001334760 -0.000208246 0.001393152 16 8 -0.001457253 0.000248053 0.001747405 17 8 -0.000498212 0.001941288 -0.000792985 18 1 0.000142921 0.000071044 -0.000191701 19 1 0.000030981 -0.000046729 -0.000051809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941288 RMS 0.000645185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013700823 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.43445 # 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 2.676681 -1.122138 -0.110631 2 6 0 1.490768 -1.403901 0.570699 3 6 0 0.515616 -0.406898 0.712408 4 6 0 0.742002 0.875874 0.170780 5 6 0 1.947232 1.158714 -0.481029 6 6 0 2.909984 0.157495 -0.627778 7 1 0 -1.034157 -0.067589 2.186073 8 1 0 3.421648 -1.905397 -0.246364 9 1 0 1.313471 -2.401655 0.967109 10 6 0 -0.818433 -0.687622 1.300050 11 6 0 -0.372120 1.875631 0.221451 12 1 0 2.125541 2.149999 -0.895202 13 1 0 3.837291 0.368767 -1.157063 14 1 0 -0.206591 2.752925 -0.435312 15 16 0 -2.022877 -0.289750 -0.043957 16 8 0 -1.602195 1.321883 -0.280365 17 8 0 -1.675491 -1.165499 -1.156302 18 1 0 -0.575863 2.225537 1.252744 19 1 0 -0.942346 -1.736742 1.615635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420571 1.401792 0.000000 4 C 2.795394 2.432686 1.410715 0.000000 5 C 2.423134 2.807399 2.434124 1.399083 0.000000 6 C 1.399762 2.426619 2.801363 2.419485 1.396734 7 H 4.489681 3.281830 2.165320 2.847151 4.184009 8 H 1.089446 2.155779 3.407310 3.884582 3.408482 9 H 2.158015 1.088158 2.163447 3.420953 3.895509 10 C 3.794027 2.525355 1.484525 2.480872 3.772281 11 C 4.288600 3.787831 2.497809 1.497781 2.527220 12 H 3.409720 3.896410 3.422571 2.161918 1.089027 13 H 2.159823 3.410819 3.889744 3.406045 2.157166 14 H 4.840950 4.601336 3.438506 2.188720 2.680028 15 S 4.773171 3.736956 2.651369 3.008213 4.248629 16 O 4.930601 4.209589 2.908506 2.428521 3.558837 17 O 4.476238 3.614494 2.978003 3.431125 4.356844 18 H 4.862588 4.231900 2.900518 2.174627 3.241926 19 H 4.056487 2.668843 2.170244 3.427885 4.596665 6 7 8 9 10 6 C 0.000000 7 H 4.850223 0.000000 8 H 2.159352 5.398933 0.000000 9 H 3.412004 3.527760 2.482579 0.000000 10 C 4.281569 1.102730 4.674682 2.755680 0.000000 11 C 3.800708 2.841502 5.376588 4.657510 2.816529 12 H 2.157994 4.939194 4.306637 4.984498 4.640927 13 H 1.088429 5.924354 2.484745 4.307786 5.369277 14 H 4.060337 3.938505 5.907604 5.554014 3.901692 15 S 4.987383 2.449480 5.682792 4.075980 1.848064 16 O 4.672927 2.887321 5.971222 4.891016 2.673969 17 O 4.801690 3.576057 5.230321 3.869218 2.645105 18 H 4.468141 2.517849 5.940710 5.006204 2.923623 19 H 4.843705 1.766324 4.747623 2.439550 1.102543 11 12 13 14 15 11 C 0.000000 12 H 2.749637 0.000000 13 H 4.678684 2.484240 0.000000 14 H 1.108325 2.452316 4.749539 0.000000 15 S 2.735747 4.887368 6.001185 3.565098 0.000000 16 O 1.439285 3.867792 5.591515 2.004894 1.682327 17 O 3.584055 5.050598 5.722302 4.246357 1.457712 18 H 1.107930 3.452095 5.360102 1.806663 3.178356 19 H 3.913840 5.551845 5.913202 4.990474 2.452667 16 17 18 19 16 O 0.000000 17 O 2.638126 0.000000 18 H 2.054354 4.302535 0.000000 19 H 3.658607 2.923603 3.995704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717101 0.8362060 0.6929587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0459838630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000580 -0.000102 -0.000140 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748193049247E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000969814 0.000189148 0.001084675 2 6 0.000529307 -0.000032783 0.000165201 3 6 0.000103594 -0.000374644 -0.000716580 4 6 -0.000149122 -0.000484970 -0.001110471 5 6 0.000178404 -0.000382919 -0.000527070 6 6 0.000765711 0.000116855 0.000757457 7 1 0.000058677 -0.000062909 -0.000018465 8 1 0.000100693 0.000061680 0.000180089 9 1 0.000050938 0.000003772 0.000030911 10 6 0.000224879 -0.000478933 -0.000431564 11 6 0.000009775 -0.000180116 -0.001159065 12 1 0.000002687 -0.000047758 -0.000075017 13 1 0.000077221 0.000031984 0.000135718 14 1 -0.000046308 -0.000133292 -0.000168318 15 16 -0.001179086 -0.000168688 0.001128050 16 8 -0.001248132 0.000237911 0.001703771 17 8 -0.000610342 0.001687713 -0.000735771 18 1 0.000133200 0.000063441 -0.000188654 19 1 0.000028089 -0.000045492 -0.000054896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703771 RMS 0.000581315 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 = 0.015852664 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.70023 # 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 2.686194 -1.120147 -0.100048 2 6 0 1.495984 -1.404295 0.572745 3 6 0 0.516473 -0.410281 0.705625 4 6 0 0.740607 0.871160 0.160127 5 6 0 1.948628 1.155399 -0.486173 6 6 0 2.917548 0.158367 -0.620660 7 1 0 -1.027786 -0.074751 2.184550 8 1 0 3.435970 -1.900410 -0.226060 9 1 0 1.319751 -2.401380 0.971324 10 6 0 -0.816268 -0.692484 1.295666 11 6 0 -0.371261 1.873768 0.210218 12 1 0 2.125438 2.145388 -0.904151 13 1 0 3.848247 0.372108 -1.142943 14 1 0 -0.209108 2.742870 -0.458413 15 16 0 -2.027175 -0.290199 -0.039899 16 8 0 -1.611761 1.323258 -0.268003 17 8 0 -1.680354 -1.153699 -1.162041 18 1 0 -0.560858 2.236207 1.240122 19 1 0 -0.938977 -1.742465 1.609042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420891 1.401843 0.000000 4 C 2.796123 2.432805 1.410636 0.000000 5 C 2.423058 2.806818 2.433682 1.399218 0.000000 6 C 1.399700 2.426308 2.801349 2.420077 1.396770 7 H 4.483960 3.276434 2.164379 2.849605 4.183907 8 H 1.089427 2.155867 3.407636 3.885321 3.408492 9 H 2.157906 1.088164 2.163406 3.420959 3.894927 10 C 3.794490 2.525034 1.484582 2.481590 3.772833 11 C 4.290434 3.789950 2.500076 1.497993 2.526440 12 H 3.409509 3.895855 3.422220 2.161967 1.089057 13 H 2.159821 3.410621 3.889738 3.406534 2.157185 14 H 4.840879 4.601044 3.438578 2.188116 2.678929 15 S 4.786259 3.745556 2.653369 3.008218 4.253930 16 O 4.946803 4.219536 2.912471 2.433377 3.571014 17 O 4.493963 3.627865 2.977733 3.421876 4.354106 18 H 4.858448 4.234294 2.906927 2.173374 3.231990 19 H 4.055877 2.667828 2.170072 3.428030 4.596282 6 7 8 9 10 6 C 0.000000 7 H 4.846567 0.000000 8 H 2.159406 5.391585 0.000000 9 H 3.411696 3.520803 2.482554 0.000000 10 C 4.282246 1.102928 4.675067 2.754651 0.000000 11 C 3.801213 2.850568 5.378639 4.660010 2.821679 12 H 2.157790 4.940842 4.306481 4.983937 4.641804 13 H 1.088424 5.920101 2.484952 4.307627 5.370090 14 H 4.059798 3.948984 5.907676 5.553815 3.904753 15 S 4.998877 2.448136 5.698542 4.084308 1.847123 16 O 4.689987 2.882789 5.989439 4.899247 2.672281 17 O 4.811997 3.576261 5.254560 3.886976 2.645692 18 H 4.458614 2.539782 5.935985 5.011602 2.940331 19 H 4.843296 1.766456 4.746862 2.437767 1.102598 11 12 13 14 15 11 C 0.000000 12 H 2.747563 0.000000 13 H 4.678705 2.483871 0.000000 14 H 1.108468 2.450668 4.748813 0.000000 15 S 2.736304 4.891135 6.014644 3.560902 0.000000 16 O 1.438956 3.879077 5.610873 2.004742 1.681619 17 O 3.572446 5.043266 5.735319 4.224087 1.457778 18 H 1.108157 3.438363 5.347343 1.807058 3.189242 19 H 3.918692 5.551773 5.912898 4.992526 2.451991 16 17 18 19 16 O 0.000000 17 O 2.634260 0.000000 18 H 2.052392 4.302920 0.000000 19 H 3.657130 2.928342 4.013590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785971 0.8329927 0.6907302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9562229514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000213 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751254816504E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-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=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000880438 0.000193924 0.001004867 2 6 0.000508091 -0.000000270 0.000208595 3 6 0.000111757 -0.000335424 -0.000626088 4 6 -0.000122329 -0.000436127 -0.000980718 5 6 0.000161220 -0.000350939 -0.000490792 6 6 0.000665356 0.000109976 0.000651875 7 1 0.000049417 -0.000063054 -0.000018986 8 1 0.000088586 0.000061294 0.000165955 9 1 0.000050120 0.000007849 0.000036555 10 6 0.000200409 -0.000465115 -0.000429472 11 6 0.000014398 -0.000158712 -0.001044170 12 1 0.000001722 -0.000045016 -0.000070123 13 1 0.000065469 0.000028754 0.000114982 14 1 -0.000046593 -0.000130609 -0.000147776 15 16 -0.001044243 -0.000128252 0.000921325 16 8 -0.001053300 0.000223722 0.001621548 17 8 -0.000677865 0.001476918 -0.000675343 18 1 0.000122153 0.000055364 -0.000184872 19 1 0.000025194 -0.000044283 -0.000057362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621548 RMS 0.000523991 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 = 0.018133108 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.96602 # 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 2.695710 -1.117922 -0.089255 2 6 0 1.501509 -1.404420 0.575387 3 6 0 0.517464 -0.413604 0.699103 4 6 0 0.739356 0.866474 0.149745 5 6 0 1.949966 1.152074 -0.491435 6 6 0 2.924839 0.159284 -0.613916 7 1 0 -1.021859 -0.082686 2.182826 8 1 0 3.450256 -1.895075 -0.205465 9 1 0 1.326578 -2.400693 0.976578 10 6 0 -0.814146 -0.697690 1.290906 11 6 0 -0.370251 1.871910 0.199045 12 1 0 2.125176 2.140700 -0.913374 13 1 0 3.858579 0.375383 -1.129752 14 1 0 -0.211753 2.732467 -0.481633 15 16 0 -2.031383 -0.290543 -0.036198 16 8 0 -1.620811 1.324629 -0.255165 17 8 0 -1.686146 -1.142274 -1.167847 18 1 0 -0.545657 2.247140 1.227119 19 1 0 -0.935629 -1.748693 1.601533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421225 1.401915 0.000000 4 C 2.796832 2.432900 1.410542 0.000000 5 C 2.422966 2.806222 2.433267 1.399377 0.000000 6 C 1.399651 2.426001 2.801370 2.420668 1.396787 7 H 4.478213 3.270814 2.163437 2.852403 4.184263 8 H 1.089409 2.155942 3.407971 3.886039 3.408485 9 H 2.157783 1.088171 2.163373 3.420945 3.894334 10 C 3.794803 2.524617 1.484629 2.482383 3.773418 11 C 4.292124 3.792025 2.502333 1.498186 2.525536 12 H 3.409296 3.895285 3.421884 2.162030 1.089088 13 H 2.159828 3.410422 3.889763 3.407027 2.157198 14 H 4.840744 4.600694 3.438554 2.187505 2.677828 15 S 4.799248 3.754475 2.655641 3.008365 4.259052 16 O 4.962453 4.229232 2.916213 2.438083 3.582742 17 O 4.512718 3.642627 2.978651 3.413822 4.352342 18 H 4.854168 4.236689 2.913518 2.172149 3.221914 19 H 4.055029 2.666672 2.169867 3.428171 4.595826 6 7 8 9 10 6 C 0.000000 7 H 4.843217 0.000000 8 H 2.159464 5.384097 0.000000 9 H 3.411392 3.513310 2.482516 0.000000 10 C 4.282845 1.103130 4.675252 2.753493 0.000000 11 C 3.801528 2.860145 5.380528 4.662502 2.827021 12 H 2.157579 4.943049 4.306327 4.983366 4.642728 13 H 1.088419 5.916222 2.485159 4.307466 5.370795 14 H 4.059185 3.959887 5.907684 5.553574 3.907781 15 S 5.010014 2.446714 5.714152 4.093208 1.846250 16 O 4.706343 2.878034 6.007053 4.907374 2.670360 17 O 4.823078 3.576453 5.279727 3.906237 2.646414 18 H 4.448921 2.562857 5.931068 5.017010 2.957732 19 H 4.842706 1.766611 4.745803 2.435827 1.102657 11 12 13 14 15 11 C 0.000000 12 H 2.745338 0.000000 13 H 4.678493 2.483516 0.000000 14 H 1.108604 2.449046 4.748000 0.000000 15 S 2.736951 4.894626 6.027518 3.556411 0.000000 16 O 1.438652 3.889939 5.629359 2.004680 1.680863 17 O 3.561640 5.036751 5.748801 4.202184 1.457829 18 H 1.108378 3.424382 5.334380 1.807447 3.200498 19 H 3.923695 5.551636 5.912364 4.994434 2.451334 16 17 18 19 16 O 0.000000 17 O 2.631135 0.000000 18 H 2.050402 4.304034 0.000000 19 H 3.655422 2.932659 4.032238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852613 0.8297580 0.6884929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8611489888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754027759046E-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=5.89D-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 0.000795568 0.000196087 0.000924037 2 6 0.000481700 0.000024139 0.000236336 3 6 0.000115966 -0.000302715 -0.000544579 4 6 -0.000101639 -0.000393293 -0.000861592 5 6 0.000143478 -0.000320905 -0.000452661 6 6 0.000575341 0.000104397 0.000559697 7 1 0.000041751 -0.000063227 -0.000018870 8 1 0.000077305 0.000060621 0.000151834 9 1 0.000048477 0.000011003 0.000039790 10 6 0.000177645 -0.000450259 -0.000418435 11 6 0.000013753 -0.000142084 -0.000940152 12 1 0.000000664 -0.000042330 -0.000064893 13 1 0.000055274 0.000026055 0.000097049 14 1 -0.000046477 -0.000127395 -0.000128368 15 16 -0.000925193 -0.000092135 0.000760366 16 8 -0.000875824 0.000206619 0.001513716 17 8 -0.000710629 0.001300952 -0.000614029 18 1 0.000110416 0.000047128 -0.000180405 19 1 0.000022423 -0.000042659 -0.000058841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513716 RMS 0.000471798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020571803 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 8.23182 # 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 2.705205 -1.115464 -0.078302 2 6 0 1.507301 -1.404303 0.578558 3 6 0 0.518573 -0.416894 0.692841 4 6 0 0.738224 0.861798 0.139651 5 6 0 1.951227 1.148743 -0.496778 6 6 0 2.931862 0.160258 -0.607522 7 1 0 -1.016323 -0.091438 2.180985 8 1 0 3.464477 -1.889392 -0.184671 9 1 0 1.333887 -2.399643 0.982739 10 6 0 -0.812071 -0.703249 1.285824 11 6 0 -0.369133 1.870027 0.187905 12 1 0 2.124734 2.135948 -0.922809 13 1 0 3.868320 0.378626 -1.117433 14 1 0 -0.214525 2.721709 -0.504934 15 16 0 -2.035514 -0.290780 -0.032772 16 8 0 -1.629310 1.325970 -0.242029 17 8 0 -1.692738 -1.131122 -1.173696 18 1 0 -0.530393 2.258267 1.213696 19 1 0 -0.932316 -1.755437 1.593129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421575 1.402007 0.000000 4 C 2.797514 2.432968 1.410432 0.000000 5 C 2.422857 2.805612 2.432881 1.399555 0.000000 6 C 1.399613 2.425698 2.801431 2.421254 1.396785 7 H 4.472447 3.264976 2.162498 2.855546 4.185071 8 H 1.089390 2.156007 3.408318 3.886732 3.408459 9 H 2.157646 1.088180 2.163348 3.420908 3.893728 10 C 3.794996 2.524122 1.484669 2.483244 3.774038 11 C 4.293668 3.794055 2.504593 1.498364 2.524503 12 H 3.409079 3.894702 3.421561 2.162103 1.089119 13 H 2.159846 3.410224 3.889826 3.407523 2.157205 14 H 4.840531 4.600285 3.438448 2.186891 2.676710 15 S 4.812131 3.763669 2.658154 3.008619 4.263993 16 O 4.977493 4.238642 2.919753 2.442612 3.593961 17 O 4.532333 3.658589 2.980601 3.406786 4.351378 18 H 4.849785 4.239106 2.920292 2.170965 3.211729 19 H 4.053987 2.665405 2.169630 3.428297 4.595301 6 7 8 9 10 6 C 0.000000 7 H 4.840174 0.000000 8 H 2.159525 5.376480 0.000000 9 H 3.411092 3.505295 2.482462 0.000000 10 C 4.283391 1.103333 4.675271 2.752227 0.000000 11 C 3.801655 2.870290 5.382250 4.664989 2.832555 12 H 2.157362 4.945809 4.306172 4.982784 4.643697 13 H 1.088415 5.912720 2.485364 4.307302 5.371420 14 H 4.058485 3.971252 5.907612 5.553288 3.910782 15 S 5.020817 2.445242 5.729619 4.102613 1.845438 16 O 4.721944 2.873290 6.023994 4.915362 2.668322 17 O 4.834785 3.576642 5.305659 3.926808 2.647242 18 H 4.439108 2.587062 5.926001 5.022451 2.975756 19 H 4.841965 1.766784 4.744503 2.433774 1.102721 11 12 13 14 15 11 C 0.000000 12 H 2.742950 0.000000 13 H 4.678054 2.483173 0.000000 14 H 1.108735 2.447421 4.747085 0.000000 15 S 2.737628 4.897840 6.039855 3.551624 0.000000 16 O 1.438363 3.900304 5.646922 2.004701 1.680080 17 O 3.551448 5.030883 5.762627 4.180510 1.457868 18 H 1.108594 3.410178 5.321267 1.807828 3.211964 19 H 3.928844 5.551430 5.911639 4.996192 2.450678 16 17 18 19 16 O 0.000000 17 O 2.628560 0.000000 18 H 2.048398 4.305653 0.000000 19 H 3.653584 2.936551 4.051584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8917342 0.8265191 0.6862610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7622673018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756532417562E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000714728 0.000195311 0.000842886 2 6 0.000450488 0.000041944 0.000250580 3 6 0.000116974 -0.000274463 -0.000471621 4 6 -0.000085174 -0.000354475 -0.000753137 5 6 0.000126694 -0.000292357 -0.000413018 6 6 0.000495297 0.000099217 0.000480079 7 1 0.000035393 -0.000062992 -0.000018466 8 1 0.000066728 0.000059522 0.000137831 9 1 0.000046055 0.000013355 0.000040990 10 6 0.000156750 -0.000432552 -0.000400363 11 6 0.000009527 -0.000128492 -0.000845853 12 1 -0.000000238 -0.000039666 -0.000059374 13 1 0.000046454 0.000023713 0.000081750 14 1 -0.000046096 -0.000123840 -0.000110159 15 16 -0.000818363 -0.000062765 0.000634090 16 8 -0.000717174 0.000188031 0.001391481 17 8 -0.000716414 0.001151928 -0.000552988 18 1 0.000098517 0.000038986 -0.000175486 19 1 0.000019854 -0.000040405 -0.000059222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391481 RMS 0.000423769 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 = 0.023237035 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 8.49763 # 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 2.714654 -1.112785 -0.067238 2 6 0 1.513314 -1.403974 0.582183 3 6 0 0.519783 -0.420168 0.686833 4 6 0 0.737191 0.857123 0.129846 5 6 0 1.952411 1.145411 -0.502160 6 6 0 2.938629 0.161300 -0.601444 7 1 0 -1.011128 -0.101007 2.179087 8 1 0 3.478598 -1.883373 -0.163767 9 1 0 1.341604 -2.398272 0.989667 10 6 0 -0.810042 -0.709153 1.280467 11 6 0 -0.367943 1.868098 0.176766 12 1 0 2.124116 2.131145 -0.932389 13 1 0 3.877517 0.381863 -1.105903 14 1 0 -0.217434 2.710578 -0.528323 15 16 0 -2.039577 -0.290914 -0.029553 16 8 0 -1.637253 1.327257 -0.228723 17 8 0 -1.700014 -1.120156 -1.179565 18 1 0 -0.515161 2.269551 1.199807 19 1 0 -0.929044 -1.762684 1.583880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421942 1.402117 0.000000 4 C 2.798167 2.433009 1.410309 0.000000 5 C 2.422731 2.804990 2.432522 1.399750 0.000000 6 C 1.399583 2.425402 2.801531 2.421834 1.396767 7 H 4.466668 3.258931 2.161567 2.859024 4.186311 8 H 1.089373 2.156062 3.408677 3.887394 3.408415 9 H 2.157497 1.088190 2.163330 3.420849 3.893113 10 C 3.795090 2.523561 1.484705 2.484166 3.774694 11 C 4.295068 3.796043 2.506867 1.498530 2.523343 12 H 3.408857 3.894107 3.421252 2.162183 1.089152 13 H 2.159872 3.410029 3.889927 3.408019 2.157208 14 H 4.840232 4.599809 3.438264 2.186273 2.675567 15 S 4.824895 3.773083 2.660872 3.008960 4.268765 16 O 4.991891 4.247736 2.923104 2.446954 3.604652 17 O 4.552650 3.675565 2.983441 3.400612 4.351078 18 H 4.845339 4.241575 2.927258 2.169828 3.201451 19 H 4.052788 2.664054 2.169364 3.428403 4.594710 6 7 8 9 10 6 C 0.000000 7 H 4.837430 0.000000 8 H 2.159587 5.368746 0.000000 9 H 3.410797 3.496783 2.482393 0.000000 10 C 4.283901 1.103537 4.675151 2.750867 0.000000 11 C 3.801603 2.881032 5.383806 4.667470 2.838279 12 H 2.157138 4.949095 4.306014 4.982193 4.644708 13 H 1.088411 5.909583 2.485568 4.307136 5.371991 14 H 4.057696 3.983092 5.907447 5.552949 3.913753 15 S 5.031311 2.443739 5.744927 4.112439 1.844677 16 O 4.736778 2.868713 6.040222 4.923172 2.666251 17 O 4.846995 3.576837 5.332200 3.948491 2.648156 18 H 4.429208 2.612378 5.920829 5.027953 2.994351 19 H 4.841100 1.766969 4.743009 2.431646 1.102791 11 12 13 14 15 11 C 0.000000 12 H 2.740397 0.000000 13 H 4.677399 2.482843 0.000000 14 H 1.108863 2.445786 4.746065 0.000000 15 S 2.738295 4.900799 6.051707 3.546538 0.000000 16 O 1.438081 3.910151 5.663559 2.004800 1.679289 17 O 3.541710 5.025537 5.776706 4.158928 1.457900 18 H 1.108805 3.395761 5.308039 1.808197 3.223532 19 H 3.934130 5.551153 5.910756 4.997786 2.450011 16 17 18 19 16 O 0.000000 17 O 2.626380 0.000000 18 H 2.046388 4.307598 0.000000 19 H 3.651688 2.940045 4.071576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980453 0.8232901 0.6840446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6608285276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000549 -0.000137 -0.000203 Rot= 1.000000 0.000221 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) = -0.758786449824E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-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=8.99D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000637468 0.000191267 0.000762317 2 6 0.000415414 0.000054293 0.000253341 3 6 0.000115223 -0.000248916 -0.000406798 4 6 -0.000071827 -0.000318476 -0.000654946 5 6 0.000112036 -0.000265045 -0.000372367 6 6 0.000424499 0.000094188 0.000411833 7 1 0.000030093 -0.000062121 -0.000017998 8 1 0.000056785 0.000057914 0.000124054 9 1 0.000042942 0.000015000 0.000040516 10 6 0.000137679 -0.000411222 -0.000377078 11 6 0.000002967 -0.000116535 -0.000760379 12 1 -0.000000837 -0.000036986 -0.000053624 13 1 0.000038844 0.000021608 0.000068846 14 1 -0.000045590 -0.000120201 -0.000093123 15 16 -0.000721311 -0.000040694 0.000533425 16 8 -0.000577480 0.000169276 0.001263770 17 8 -0.000701266 0.001023016 -0.000492799 18 1 0.000086846 0.000031098 -0.000170453 19 1 0.000017514 -0.000037465 -0.000058539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263770 RMS 0.000379259 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 = 0.026251936 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.76346 # 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 2.724030 -1.109901 -0.056109 2 6 0 1.519494 -1.403455 0.586184 3 6 0 0.521076 -0.423434 0.681061 4 6 0 0.736244 0.852448 0.120326 5 6 0 1.953526 1.142089 -0.507540 6 6 0 2.945160 0.162414 -0.595635 7 1 0 -1.006231 -0.111365 2.177169 8 1 0 3.492575 -1.877046 -0.142839 9 1 0 1.349639 -2.396623 0.997218 10 6 0 -0.808058 -0.715382 1.274877 11 6 0 -0.366709 1.866109 0.165582 12 1 0 2.123352 2.126311 -0.942036 13 1 0 3.886228 0.385114 -1.095062 14 1 0 -0.220496 2.699043 -0.551842 15 16 0 -2.043576 -0.290961 -0.026487 16 8 0 -1.644650 1.328475 -0.215326 17 8 0 -1.707865 -1.109312 -1.185430 18 1 0 -0.500019 2.280994 1.185389 19 1 0 -0.925812 -1.770402 1.573847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396288 0.000000 3 C 2.422326 1.402242 0.000000 4 C 2.798792 2.433024 1.410175 0.000000 5 C 2.422587 2.804356 2.432189 1.399958 0.000000 6 C 1.399562 2.425112 2.801670 2.422408 1.396733 7 H 4.460880 3.252694 2.160646 2.862823 4.187955 8 H 1.089355 2.156110 3.409048 3.888027 3.408351 9 H 2.157337 1.088201 2.163319 3.420768 3.892487 10 C 3.795104 2.522943 1.484738 2.485144 3.775387 11 C 4.296330 3.797989 2.509161 1.498687 2.522060 12 H 3.408629 3.893502 3.420955 2.162270 1.089184 13 H 2.159907 3.409838 3.890065 3.408514 2.157205 14 H 4.839839 4.599257 3.437999 2.185652 2.674404 15 S 4.837521 3.782655 2.663759 3.009374 4.273391 16 O 5.005636 4.256486 2.926271 2.451106 3.614830 17 O 4.573517 3.693370 2.987038 3.395167 4.351335 18 H 4.840866 4.244131 2.934436 2.168745 3.191081 19 H 4.051464 2.662640 2.169072 3.428482 4.594057 6 7 8 9 10 6 C 0.000000 7 H 4.834965 0.000000 8 H 2.159649 5.360907 0.000000 9 H 3.410504 3.487809 2.482311 0.000000 10 C 4.284388 1.103739 4.674914 2.749422 0.000000 11 C 3.801383 2.892383 5.385203 4.669942 2.844190 12 H 2.156909 4.952870 4.305851 4.981594 4.645759 13 H 1.088407 5.906788 2.485771 4.306969 5.372524 14 H 4.056819 3.995407 5.907179 5.552542 3.916685 15 S 5.041525 2.442221 5.760050 4.122584 1.843960 16 O 4.750862 2.864394 6.055716 4.930759 2.664196 17 O 4.859608 3.577046 5.359196 3.971077 2.649140 18 H 4.419242 2.638799 5.915598 5.033562 3.013497 19 H 4.840130 1.767163 4.741363 2.429471 1.102867 11 12 13 14 15 11 C 0.000000 12 H 2.737686 0.000000 13 H 4.676542 2.482523 0.000000 14 H 1.108988 2.444155 4.744949 0.000000 15 S 2.738927 4.903542 6.063127 3.541150 0.000000 16 O 1.437802 3.919501 5.679303 2.004973 1.678503 17 O 3.532288 5.020629 5.790971 4.137302 1.457926 18 H 1.109013 3.381115 5.294713 1.808555 3.235145 19 H 3.939545 5.550805 5.909742 4.999196 2.449329 16 17 18 19 16 O 0.000000 17 O 2.624481 0.000000 18 H 2.044377 4.309739 0.000000 19 H 3.649781 2.943171 4.092189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9042206 0.8200838 0.6818508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5578735576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760805623411E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000563707 0.000184040 0.000683092 2 6 0.000377347 0.000062169 0.000246651 3 6 0.000111161 -0.000225130 -0.000349574 4 6 -0.000060770 -0.000284406 -0.000566526 5 6 0.000099836 -0.000238766 -0.000331206 6 6 0.000362169 0.000089051 0.000353696 7 1 0.000025650 -0.000060533 -0.000017591 8 1 0.000047461 0.000055760 0.000110616 9 1 0.000039266 0.000016016 0.000038708 10 6 0.000120282 -0.000386213 -0.000350142 11 6 -0.000005114 -0.000105211 -0.000683013 12 1 -0.000001078 -0.000034258 -0.000047724 13 1 0.000032287 0.000019666 0.000058069 14 1 -0.000045094 -0.000116773 -0.000077135 15 16 -0.000632414 -0.000025395 0.000451423 16 8 -0.000455819 0.000151438 0.001137126 17 8 -0.000669936 0.000908910 -0.000433875 18 1 0.000075656 0.000023522 -0.000165700 19 1 0.000015401 -0.000033887 -0.000056895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137126 RMS 0.000337844 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 = 0.029797376 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.02929 # 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 2.733302 -1.106836 -0.044962 2 6 0 1.525785 -1.402773 0.590481 3 6 0 0.522435 -0.426691 0.675504 4 6 0 0.735371 0.847775 0.111078 5 6 0 1.954593 1.138788 -0.512869 6 6 0 2.951480 0.163602 -0.590047 7 1 0 -1.001593 -0.122463 2.175256 8 1 0 3.506360 -1.870449 -0.121972 9 1 0 1.357896 -2.394737 1.005244 10 6 0 -0.806117 -0.721906 1.269088 11 6 0 -0.365455 1.864055 0.154295 12 1 0 2.122487 2.121470 -0.951662 13 1 0 3.894517 0.388392 -1.084794 14 1 0 -0.223735 2.687056 -0.575578 15 16 0 -2.047514 -0.290934 -0.023532 16 8 0 -1.651528 1.329611 -0.201880 17 8 0 -1.716188 -1.098544 -1.191268 18 1 0 -0.484998 2.292635 1.170361 19 1 0 -0.922616 -1.778543 1.563102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396232 0.000000 3 C 2.422726 1.402383 0.000000 4 C 2.799389 2.433013 1.410030 0.000000 5 C 2.422426 2.803710 2.431878 1.400179 0.000000 6 C 1.399546 2.424826 2.801843 2.422976 1.396685 7 H 4.455087 3.246282 2.159739 2.866922 4.189965 8 H 1.089337 2.156151 3.409431 3.888630 3.408268 9 H 2.157167 1.088213 2.163314 3.420666 3.891852 10 C 3.795048 2.522272 1.484771 2.486176 3.776119 11 C 4.297464 3.799897 2.511479 1.498837 2.520664 12 H 3.408395 3.892885 3.420667 2.162362 1.089217 13 H 2.159948 3.409650 3.890238 3.409010 2.157197 14 H 4.839343 4.598611 3.437645 2.185025 2.673235 15 S 4.849985 3.792316 2.666780 3.009855 4.277899 16 O 5.018728 4.264866 2.929251 2.455075 3.624533 17 O 4.594784 3.711815 2.991263 3.390340 4.352070 18 H 4.836411 4.246829 2.941860 2.167718 3.180602 19 H 4.050037 2.661178 2.168757 3.428534 4.593344 6 7 8 9 10 6 C 0.000000 7 H 4.832755 0.000000 8 H 2.159710 5.352976 0.000000 9 H 3.410215 3.478411 2.482216 0.000000 10 C 4.284862 1.103940 4.674576 2.747895 0.000000 11 C 3.801006 2.904344 5.386446 4.672405 2.850289 12 H 2.156674 4.957090 4.305684 4.980985 4.646853 13 H 1.088404 5.904303 2.485972 4.306799 5.373033 14 H 4.055863 4.008186 5.906795 5.552043 3.919565 15 S 5.051483 2.440697 5.774952 4.132939 1.843277 16 O 4.764235 2.860369 6.070468 4.938072 2.662178 17 O 4.872535 3.577271 5.386487 3.994342 2.650177 18 H 4.409218 2.666343 5.910358 5.039343 3.033204 19 H 4.839070 1.767363 4.739595 2.427269 1.102949 11 12 13 14 15 11 C 0.000000 12 H 2.734824 0.000000 13 H 4.675499 2.482211 0.000000 14 H 1.109112 2.442558 4.743750 0.000000 15 S 2.739511 4.906122 6.074166 3.535442 0.000000 16 O 1.437524 3.928410 5.694212 2.005218 1.677730 17 O 3.523069 5.016107 5.805370 4.115490 1.457951 18 H 1.109217 3.366194 5.281289 1.808903 3.246793 19 H 3.945084 5.550387 5.908616 5.000397 2.448628 16 17 18 19 16 O 0.000000 17 O 2.622786 0.000000 18 H 2.042364 4.311985 0.000000 19 H 3.647889 2.945965 4.113423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102822 0.8169119 0.6796841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4542946656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762604504421E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493510 0.000173863 0.000605980 2 6 0.000337322 0.000066353 0.000232459 3 6 0.000105173 -0.000202543 -0.000299327 4 6 -0.000051515 -0.000251791 -0.000487226 5 6 0.000090032 -0.000213443 -0.000290127 6 6 0.000307446 0.000083765 0.000304360 7 1 0.000021903 -0.000058239 -0.000017298 8 1 0.000038770 0.000053066 0.000097628 9 1 0.000035173 0.000016463 0.000035881 10 6 0.000104403 -0.000357946 -0.000320813 11 6 -0.000014260 -0.000093896 -0.000613114 12 1 -0.000000975 -0.000031458 -0.000041775 13 1 0.000026637 0.000017852 0.000049137 14 1 -0.000044737 -0.000113864 -0.000061987 15 16 -0.000550644 -0.000015820 0.000383078 16 8 -0.000350550 0.000135299 0.001015891 17 8 -0.000626268 0.000805909 -0.000376689 18 1 0.000065082 0.000016214 -0.000161634 19 1 0.000013495 -0.000029785 -0.000054426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015891 RMS 0.000299260 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 = 0.034148655 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.29512 # 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 2.742437 -1.103616 -0.033844 2 6 0 1.532128 -1.401952 0.594990 3 6 0 0.523838 -0.429936 0.670136 4 6 0 0.734565 0.843115 0.102087 5 6 0 1.955639 1.135524 -0.518096 6 6 0 2.957613 0.164865 -0.584624 7 1 0 -0.997182 -0.134237 2.173361 8 1 0 3.519899 -1.863632 -0.101254 9 1 0 1.366271 -2.392656 1.013598 10 6 0 -0.804220 -0.728693 1.263134 11 6 0 -0.364202 1.861937 0.142835 12 1 0 2.121581 2.116651 -0.961172 13 1 0 3.902448 0.391710 -1.074978 14 1 0 -0.227188 2.674549 -0.599656 15 16 0 -2.051389 -0.290853 -0.020654 16 8 0 -1.657922 1.330659 -0.188386 17 8 0 -1.724879 -1.087826 -1.197053 18 1 0 -0.470104 2.304548 1.154610 19 1 0 -0.919453 -1.787054 1.551721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396168 0.000000 3 C 2.423141 1.402537 0.000000 4 C 2.799962 2.432979 1.409874 0.000000 5 C 2.422251 2.803053 2.431586 1.400411 0.000000 6 C 1.399537 2.424544 2.802048 2.423538 1.396623 7 H 4.449292 3.239717 2.158848 2.871296 4.192301 8 H 1.089319 2.156186 3.409825 3.889205 3.408167 9 H 2.156987 1.088226 2.163315 3.420544 3.891208 10 C 3.794931 2.521550 1.484804 2.487262 3.776891 11 C 4.298479 3.801773 2.513830 1.498982 2.519160 12 H 3.408155 3.892257 3.420388 2.162459 1.089249 13 H 2.159996 3.409462 3.890440 3.409506 2.157184 14 H 4.838734 4.597851 3.437185 2.184391 2.672075 15 S 4.862255 3.801993 2.669893 3.010397 4.282321 16 O 5.031176 4.272851 2.932035 2.458875 3.633814 17 O 4.616300 3.730709 2.995988 3.386025 4.353215 18 H 4.832020 4.249735 2.949583 2.166753 3.169983 19 H 4.048524 2.659678 2.168422 3.428558 4.592577 6 7 8 9 10 6 C 0.000000 7 H 4.830771 0.000000 8 H 2.159772 5.344970 0.000000 9 H 3.409927 3.468634 2.482111 0.000000 10 C 4.285329 1.104139 4.674147 2.746284 0.000000 11 C 3.800487 2.916918 5.387549 4.674861 2.856580 12 H 2.156433 4.961702 4.305509 4.980368 4.647993 13 H 1.088402 5.902093 2.486172 4.306627 5.373527 14 H 4.054836 4.021417 5.906281 5.551421 3.922373 15 S 5.061209 2.439176 5.789592 4.143387 1.842619 16 O 4.776949 2.856632 6.084481 4.945057 2.660197 17 O 4.885698 3.577508 5.413903 4.018056 2.651247 18 H 4.399138 2.695058 5.905171 5.045383 3.053516 19 H 4.837933 1.767564 4.737725 2.425049 1.103037 11 12 13 14 15 11 C 0.000000 12 H 2.731818 0.000000 13 H 4.674284 2.481906 0.000000 14 H 1.109236 2.441037 4.742486 0.000000 15 S 2.740042 4.908597 6.084872 3.529386 0.000000 16 O 1.437246 3.936956 5.708360 2.005539 1.676976 17 O 3.513950 5.011943 5.819858 4.093340 1.457975 18 H 1.109418 3.350921 5.267752 1.809243 3.258499 19 H 3.950747 5.549904 5.907393 5.001356 2.447910 16 17 18 19 16 O 0.000000 17 O 2.621252 0.000000 18 H 2.040346 4.314277 0.000000 19 H 3.646018 2.948456 4.135314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9162490 0.8137865 0.6775483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3509006364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000515 -0.000167 -0.000257 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) = -0.764196998798E-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 0.000427094 0.000161136 0.000531750 2 6 0.000296439 0.000067497 0.000212657 3 6 0.000097646 -0.000180913 -0.000255357 4 6 -0.000043781 -0.000220405 -0.000416352 5 6 0.000082259 -0.000189099 -0.000249777 6 6 0.000259472 0.000078375 0.000262521 7 1 0.000018730 -0.000055313 -0.000017123 8 1 0.000030753 0.000049867 0.000085203 9 1 0.000030827 0.000016397 0.000032335 10 6 0.000089911 -0.000327142 -0.000290095 11 6 -0.000024253 -0.000082275 -0.000550054 12 1 -0.000000589 -0.000028583 -0.000035896 13 1 0.000021756 0.000016148 0.000041775 14 1 -0.000044634 -0.000111775 -0.000047380 15 16 -0.000475388 -0.000010773 0.000324983 16 8 -0.000259643 0.000121398 0.000902590 17 8 -0.000573527 0.000711744 -0.000321858 18 1 0.000055157 0.000009031 -0.000158643 19 1 0.000011771 -0.000025313 -0.000051279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902590 RMS 0.000263376 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 = 0.039639068 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.56096 # 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 2.751399 -1.100274 -0.022802 2 6 0 1.538459 -1.401017 0.599625 3 6 0 0.525265 -0.433158 0.664931 4 6 0 0.733820 0.838480 0.093338 5 6 0 1.956692 1.132316 -0.523166 6 6 0 2.963583 0.166206 -0.579309 7 1 0 -0.992970 -0.146612 2.171487 8 1 0 3.533130 -1.856654 -0.080777 9 1 0 1.374659 -2.390425 1.022126 10 6 0 -0.802368 -0.735702 1.257047 11 6 0 -0.362968 1.859756 0.131120 12 1 0 2.120699 2.111889 -0.970461 13 1 0 3.910082 0.395078 -1.065487 14 1 0 -0.230897 2.661430 -0.624234 15 16 0 -2.055199 -0.290734 -0.017829 16 8 0 -1.663869 1.331613 -0.174822 17 8 0 -1.733834 -1.077139 -1.202759 18 1 0 -0.455328 2.316837 1.137996 19 1 0 -0.916316 -1.795875 1.539788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396096 0.000000 3 C 2.423570 1.402704 0.000000 4 C 2.800515 2.432924 1.409708 0.000000 5 C 2.422061 2.802383 2.431310 1.400654 0.000000 6 C 1.399533 2.424263 2.802278 2.424097 1.396549 7 H 4.443498 3.233020 2.157976 2.875920 4.194916 8 H 1.089300 2.156215 3.410231 3.889756 3.408050 9 H 2.156798 1.088240 2.163320 3.420403 3.890552 10 C 3.794758 2.520778 1.484839 2.488402 3.777707 11 C 4.299390 3.803624 2.516220 1.499125 2.517555 12 H 3.407908 3.891617 3.420114 2.162561 1.089282 13 H 2.160050 3.409274 3.890669 3.410003 2.157166 14 H 4.837999 4.596948 3.436597 2.183743 2.670946 15 S 4.874297 3.811608 2.673059 3.010999 4.286690 16 O 5.042992 4.280413 2.934605 2.462519 3.642736 17 O 4.637903 3.749851 3.001084 3.382127 4.354712 18 H 4.827753 4.252936 2.957672 2.165854 3.159176 19 H 4.046935 2.658146 2.168071 3.428556 4.591760 6 7 8 9 10 6 C 0.000000 7 H 4.828980 0.000000 8 H 2.159833 5.336902 0.000000 9 H 3.409639 3.458525 2.481996 0.000000 10 C 4.285794 1.104336 4.673634 2.744584 0.000000 11 C 3.799837 2.930105 5.388523 4.677315 2.863073 12 H 2.156186 4.966649 4.305327 4.979741 4.649182 13 H 1.088399 5.900115 2.486371 4.306452 5.374013 14 H 4.053747 4.035085 5.905619 5.550635 3.925087 15 S 5.070722 2.437665 5.803920 4.153810 1.841980 16 O 4.789059 2.853142 6.097761 4.951656 2.658237 17 O 4.899012 3.577750 5.441268 4.041975 2.652329 18 H 4.388998 2.725022 5.900105 5.051791 3.074509 19 H 4.836729 1.767764 4.735768 2.422814 1.103129 11 12 13 14 15 11 C 0.000000 12 H 2.728672 0.000000 13 H 4.672912 2.481605 0.000000 14 H 1.109362 2.439646 4.741178 0.000000 15 S 2.740518 4.911031 6.095286 3.522936 0.000000 16 O 1.436968 3.945228 5.721827 2.005939 1.676244 17 O 3.504833 5.008121 5.834385 4.070676 1.458001 18 H 1.109618 3.335192 5.254075 1.809577 3.270313 19 H 3.956536 5.549363 5.906086 5.002036 2.447178 16 17 18 19 16 O 0.000000 17 O 2.619853 0.000000 18 H 2.038315 4.316570 0.000000 19 H 3.644160 2.950675 4.157926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9221360 0.8107203 0.6754469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2484781550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765596833331E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364824 0.000146406 0.000461141 2 6 0.000255793 0.000066196 0.000189112 3 6 0.000088993 -0.000160248 -0.000216942 4 6 -0.000037383 -0.000190180 -0.000353248 5 6 0.000075939 -0.000165832 -0.000210848 6 6 0.000217463 0.000072917 0.000226943 7 1 0.000016032 -0.000051866 -0.000017040 8 1 0.000023472 0.000046223 0.000073456 9 1 0.000026398 0.000015874 0.000028351 10 6 0.000076720 -0.000294700 -0.000258815 11 6 -0.000035033 -0.000070267 -0.000493164 12 1 -0.000000009 -0.000025645 -0.000030211 13 1 0.000017521 0.000014548 0.000035715 14 1 -0.000044880 -0.000110794 -0.000032947 15 16 -0.000406330 -0.000009095 0.000274883 16 8 -0.000180921 0.000110073 0.000798406 17 8 -0.000514651 0.000625276 -0.000270097 18 1 0.000045848 0.000001755 -0.000157084 19 1 0.000010203 -0.000020643 -0.000047610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798406 RMS 0.000230176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 48 Maximum DWI gradient std dev = 0.046854744 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.82681 # 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 2.760148 -1.096847 -0.011888 2 6 0 1.544716 -1.399995 0.604302 3 6 0 0.526693 -0.436346 0.659864 4 6 0 0.733130 0.833886 0.084816 5 6 0 1.957782 1.129185 -0.528022 6 6 0 2.969408 0.167622 -0.574047 7 1 0 -0.988932 -0.159504 2.169640 8 1 0 3.545989 -1.849583 -0.060639 9 1 0 1.382950 -2.388091 1.030680 10 6 0 -0.800564 -0.742894 1.250859 11 6 0 -0.361775 1.857515 0.119055 12 1 0 2.119905 2.107224 -0.979418 13 1 0 3.917476 0.398503 -1.056198 14 1 0 -0.234922 2.647580 -0.649500 15 16 0 -2.058939 -0.290597 -0.015036 16 8 0 -1.669406 1.332469 -0.161144 17 8 0 -1.742938 -1.066470 -1.208360 18 1 0 -0.440657 2.329630 1.120344 19 1 0 -0.913202 -1.804942 1.527393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396017 0.000000 3 C 2.424012 1.402882 0.000000 4 C 2.801051 2.432851 1.409533 0.000000 5 C 2.421859 2.801701 2.431044 1.400909 0.000000 6 C 1.399534 2.423980 2.802530 2.424655 1.396463 7 H 4.437710 3.226216 2.157124 2.880765 4.197764 8 H 1.089281 2.156240 3.410646 3.890287 3.407917 9 H 2.156602 1.088255 2.163329 3.420243 3.889886 10 C 3.794533 2.519951 1.484876 2.489599 3.778567 11 C 4.300210 3.805463 2.518660 1.499268 2.515854 12 H 3.407653 3.890964 3.419842 2.162668 1.089314 13 H 2.160108 3.409084 3.890919 3.410504 2.157143 14 H 4.837119 4.595867 3.435853 2.183078 2.669875 15 S 4.886067 3.821082 2.676234 3.011657 4.291035 16 O 5.054187 4.287522 2.936939 2.466021 3.651359 17 O 4.659426 3.769038 3.006416 3.378545 4.356500 18 H 4.823676 4.256537 2.966215 2.165027 3.148125 19 H 4.045279 2.656584 2.167708 3.428534 4.590902 6 7 8 9 10 6 C 0.000000 7 H 4.827348 0.000000 8 H 2.159895 5.328791 0.000000 9 H 3.409350 3.448138 2.481875 0.000000 10 C 4.286258 1.104530 4.673040 2.742788 0.000000 11 C 3.799067 2.943907 5.389386 4.679776 2.869781 12 H 2.155931 4.971870 4.305135 4.979102 4.650425 13 H 1.088397 5.898325 2.486570 4.306274 5.374495 14 H 4.052606 4.049172 5.904787 5.549639 3.927674 15 S 5.080033 2.436168 5.817880 4.164085 1.841350 16 O 4.800621 2.849839 6.110311 4.957811 2.656270 17 O 4.912387 3.577988 5.468388 4.065853 2.653399 18 H 4.378788 2.756340 5.895242 5.058703 3.096283 19 H 4.835465 1.767961 4.733732 2.420558 1.103225 11 12 13 14 15 11 C 0.000000 12 H 2.725387 0.000000 13 H 4.671395 2.481307 0.000000 14 H 1.109491 2.438451 4.739848 0.000000 15 S 2.740936 4.913484 6.105442 3.516029 0.000000 16 O 1.436692 3.953315 5.734690 2.006428 1.675538 17 O 3.495616 5.004629 5.848896 4.047295 1.458032 18 H 1.109817 3.318878 5.240221 1.809908 3.282303 19 H 3.962459 5.548774 5.904707 5.002387 2.446435 16 17 18 19 16 O 0.000000 17 O 2.618583 0.000000 18 H 2.036262 4.318829 0.000000 19 H 3.642300 2.952650 4.181348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9279548 0.8077273 0.6733846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1478471785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766818002314E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307110 0.000130253 0.000394990 2 6 0.000216599 0.000062980 0.000163586 3 6 0.000079577 -0.000140559 -0.000183409 4 6 -0.000032275 -0.000161242 -0.000297277 5 6 0.000070558 -0.000143845 -0.000174110 6 6 0.000180694 0.000067543 0.000196454 7 1 0.000013734 -0.000048036 -0.000017004 8 1 0.000017005 0.000042219 0.000062504 9 1 0.000022059 0.000014964 0.000024197 10 6 0.000064782 -0.000261625 -0.000227718 11 6 -0.000046568 -0.000057940 -0.000441753 12 1 0.000000663 -0.000022680 -0.000024852 13 1 0.000013829 0.000013050 0.000030711 14 1 -0.000045552 -0.000111175 -0.000018258 15 16 -0.000343392 -0.000009740 0.000231363 16 8 -0.000112272 0.000101579 0.000703639 17 8 -0.000452398 0.000546112 -0.000222219 18 1 0.000037075 -0.000005904 -0.000157265 19 1 0.000008771 -0.000015954 -0.000043579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703639 RMS 0.000199760 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 = 0.056485302 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.09265 # 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 2.768638 -1.093377 -0.001157 2 6 0 1.550834 -1.398915 0.608939 3 6 0 0.528098 -0.439486 0.654915 4 6 0 0.732485 0.829349 0.076513 5 6 0 1.958935 1.126154 -0.532602 6 6 0 2.975104 0.169114 -0.568787 7 1 0 -0.985048 -0.172820 2.167823 8 1 0 3.558403 -1.842494 -0.040948 9 1 0 1.391040 -2.385703 1.039115 10 6 0 -0.798811 -0.750225 1.244606 11 6 0 -0.360647 1.855217 0.106540 12 1 0 2.119264 2.102701 -0.987930 13 1 0 3.924674 0.401994 -1.046999 14 1 0 -0.239329 2.632857 -0.675651 15 16 0 -2.062601 -0.290459 -0.012259 16 8 0 -1.674568 1.333227 -0.147298 17 8 0 -1.752072 -1.055807 -1.213834 18 1 0 -0.426081 2.343064 1.101456 19 1 0 -0.910110 -1.814188 1.514633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395929 0.000000 3 C 2.424464 1.403071 0.000000 4 C 2.801576 2.432762 1.409349 0.000000 5 C 2.421646 2.801006 2.430786 1.401176 0.000000 6 C 1.399541 2.423695 2.802798 2.425213 1.396365 7 H 4.431936 3.219336 2.156295 2.885799 4.200793 8 H 1.089261 2.156258 3.411072 3.890804 3.407770 9 H 2.156397 1.088272 2.163340 3.420066 3.889208 10 C 3.794255 2.519068 1.484917 2.490855 3.779474 11 C 4.300957 3.807301 2.521159 1.499415 2.514060 12 H 3.407392 3.890299 3.419571 2.162782 1.089346 13 H 2.160170 3.408888 3.891186 3.411009 2.157115 14 H 4.836076 4.594567 3.434915 2.182388 2.668891 15 S 4.897517 3.830336 2.679375 3.012367 4.295381 16 O 5.064765 4.294149 2.939012 2.469391 3.659738 17 O 4.680685 3.788062 3.011851 3.375178 4.358509 18 H 4.819866 4.260654 2.975304 2.164282 3.136768 19 H 4.043561 2.654992 2.167340 3.428498 4.590011 6 7 8 9 10 6 C 0.000000 7 H 4.825842 0.000000 8 H 2.159958 5.320660 0.000000 9 H 3.409060 3.437532 2.481748 0.000000 10 C 4.286724 1.104722 4.672367 2.740887 0.000000 11 C 3.798190 2.958327 5.390156 4.682254 2.876719 12 H 2.155668 4.977302 4.304935 4.978453 4.651727 13 H 1.088395 5.896682 2.486769 4.306091 5.374976 14 H 4.051423 4.063652 5.903761 5.548376 3.930096 15 S 5.089145 2.434691 5.831408 4.174095 1.840723 16 O 4.811680 2.846648 6.122132 4.963463 2.654265 17 O 4.925718 3.578211 5.495060 4.089444 2.654432 18 H 4.368504 2.789131 5.890679 5.066266 3.118951 19 H 4.834151 1.768152 4.731622 2.418272 1.103322 11 12 13 14 15 11 C 0.000000 12 H 2.721962 0.000000 13 H 4.669742 2.481008 0.000000 14 H 1.109624 2.437529 4.738520 0.000000 15 S 2.741293 4.916009 6.115361 3.508588 0.000000 16 O 1.436418 3.961303 5.747014 2.007014 1.674862 17 O 3.486188 5.001445 5.863315 4.022969 1.458070 18 H 1.110016 3.301832 5.226154 1.810239 3.294541 19 H 3.968523 5.548149 5.903267 5.002350 2.445687 16 17 18 19 16 O 0.000000 17 O 2.617439 0.000000 18 H 2.034178 4.321012 0.000000 19 H 3.640417 2.954416 4.205680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9337129 0.8048226 0.6713679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0498975835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 0.000066 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767875162030E-01 A.U. after 14 cycles NFock= 13 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=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254535 0.000113456 0.000334076 2 6 0.000179873 0.000058408 0.000137801 3 6 0.000069835 -0.000122097 -0.000154152 4 6 -0.000028361 -0.000133684 -0.000248008 5 6 0.000065467 -0.000123352 -0.000140301 6 6 0.000148645 0.000062221 0.000170056 7 1 0.000011774 -0.000043978 -0.000016969 8 1 0.000011433 0.000037963 0.000052473 9 1 0.000017973 0.000013752 0.000020117 10 6 0.000054082 -0.000228953 -0.000197543 11 6 -0.000058812 -0.000045445 -0.000395136 12 1 0.000001325 -0.000019738 -0.000019947 13 1 0.000010596 0.000011650 0.000026544 14 1 -0.000046688 -0.000113124 -0.000002861 15 16 -0.000286610 -0.000011796 0.000193413 16 8 -0.000051789 0.000096042 0.000618124 17 8 -0.000389473 0.000474380 -0.000178906 18 1 0.000028735 -0.000014275 -0.000159428 19 1 0.000007459 -0.000011428 -0.000039354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618124 RMS 0.000172330 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 = 0.069544608 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.35849 # 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 2.776826 -1.089905 0.009333 2 6 0 1.556754 -1.397804 0.613463 3 6 0 0.529456 -0.442563 0.650073 4 6 0 0.731878 0.824887 0.068426 5 6 0 1.960167 1.123249 -0.536850 6 6 0 2.980672 0.170677 -0.563488 7 1 0 -0.981304 -0.186463 2.166042 8 1 0 3.570303 -1.835468 -0.021814 9 1 0 1.398832 -2.383309 1.047300 10 6 0 -0.797114 -0.757650 1.238330 11 6 0 -0.359615 1.852857 0.093476 12 1 0 2.118827 2.098366 -0.995888 13 1 0 3.931705 0.405551 -1.037798 14 1 0 -0.244197 2.617105 -0.702875 15 16 0 -2.066173 -0.290339 -0.009484 16 8 0 -1.679381 1.333884 -0.133231 17 8 0 -1.761106 -1.045137 -1.219162 18 1 0 -0.411599 2.357271 1.081119 19 1 0 -0.907042 -1.823546 1.501617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395833 0.000000 3 C 2.424926 1.403270 0.000000 4 C 2.802094 2.432662 1.409155 0.000000 5 C 2.421424 2.800298 2.430532 1.401454 0.000000 6 C 1.399552 2.423405 2.803079 2.425774 1.396256 7 H 4.426188 3.212412 2.155492 2.890989 4.203954 8 H 1.089239 2.156271 3.411505 3.891309 3.407610 9 H 2.156185 1.088289 2.163354 3.419875 3.888518 10 C 3.793926 2.518125 1.484963 2.492171 3.780429 11 C 4.301649 3.809154 2.523728 1.499569 2.512176 12 H 3.407125 3.889619 3.419299 2.162901 1.089377 13 H 2.160236 3.408687 3.891466 3.411520 2.157082 14 H 4.834846 4.593002 3.433741 2.181667 2.668032 15 S 4.908594 3.839290 2.682439 3.013120 4.299740 16 O 5.074727 4.300261 2.940797 2.472633 3.667913 17 O 4.701492 3.806716 3.017252 3.371920 4.360656 18 H 4.816409 4.265408 2.985039 2.163629 3.125046 19 H 4.041784 2.653369 2.166972 3.428454 4.589100 6 7 8 9 10 6 C 0.000000 7 H 4.824432 0.000000 8 H 2.160022 5.312538 0.000000 9 H 3.408768 3.426772 2.481616 0.000000 10 C 4.287191 1.104912 4.671615 2.738876 0.000000 11 C 3.797215 2.973358 5.390852 4.684765 2.883894 12 H 2.155395 4.982877 4.304724 4.977792 4.653092 13 H 1.088393 5.895145 2.486967 4.305905 5.375456 14 H 4.050212 4.078481 5.902513 5.546783 3.932298 15 S 5.098049 2.433238 5.844437 4.183728 1.840090 16 O 4.822268 2.843488 6.133220 4.968558 2.652185 17 O 4.938884 3.578410 5.521068 4.112513 2.655409 18 H 4.358145 2.823510 5.886516 5.074634 3.142621 19 H 4.832795 1.768337 4.729440 2.415946 1.103421 11 12 13 14 15 11 C 0.000000 12 H 2.718393 0.000000 13 H 4.667965 2.480706 0.000000 14 H 1.109761 2.436971 4.737225 0.000000 15 S 2.741576 4.918652 6.125050 3.500517 0.000000 16 O 1.436145 3.969256 5.758848 2.007711 1.674223 17 O 3.476430 4.998534 5.877541 3.997447 1.458118 18 H 1.110214 3.283907 5.211844 1.810573 3.307094 19 H 3.974730 5.547505 5.901778 5.001853 2.444941 16 17 18 19 16 O 0.000000 17 O 2.616422 0.000000 18 H 2.032053 4.323060 0.000000 19 H 3.638488 2.956009 4.231018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9394130 0.8020231 0.6694054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9556108601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000459 -0.000194 -0.000364 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768783921777E-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=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207640 0.000096790 0.000279219 2 6 0.000146632 0.000053008 0.000113289 3 6 0.000060165 -0.000105052 -0.000128723 4 6 -0.000025630 -0.000107703 -0.000205095 5 6 0.000060255 -0.000104653 -0.000110168 6 6 0.000120906 0.000057041 0.000146948 7 1 0.000010104 -0.000039857 -0.000016893 8 1 0.000006830 0.000033583 0.000043484 9 1 0.000014283 0.000012342 0.000016322 10 6 0.000044629 -0.000197741 -0.000169028 11 6 -0.000071595 -0.000032999 -0.000352673 12 1 0.000001883 -0.000016889 -0.000015613 13 1 0.000007761 0.000010337 0.000023031 14 1 -0.000048281 -0.000116759 0.000013652 15 16 -0.000236187 -0.000014429 0.000160375 16 8 0.000002101 0.000093493 0.000541476 17 8 -0.000328490 0.000410396 -0.000140782 18 1 0.000020728 -0.000023672 -0.000163712 19 1 0.000006266 -0.000007237 -0.000035107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541476 RMS 0.000148179 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 = 0.087280174 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.62432 # 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 2.784663 -1.086474 0.019527 2 6 0 1.562422 -1.396688 0.617815 3 6 0 0.530747 -0.445562 0.645336 4 6 0 0.731298 0.820520 0.060560 5 6 0 1.961489 1.120491 -0.540716 6 6 0 2.986107 0.172307 -0.558125 7 1 0 -0.977694 -0.200332 2.164307 8 1 0 3.581620 -1.828585 -0.003349 9 1 0 1.406243 -2.380954 1.055128 10 6 0 -0.795483 -0.765123 1.232076 11 6 0 -0.358710 1.850426 0.079780 12 1 0 2.118628 2.094260 -1.003198 13 1 0 3.938581 0.409173 -1.028533 14 1 0 -0.249607 2.600159 -0.731321 15 16 0 -2.069644 -0.290253 -0.006703 16 8 0 -1.683861 1.334440 -0.118894 17 8 0 -1.769910 -1.034442 -1.224334 18 1 0 -0.397233 2.372354 1.059127 19 1 0 -0.904004 -1.832947 1.488457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395727 0.000000 3 C 2.425395 1.403478 0.000000 4 C 2.802609 2.432552 1.408953 0.000000 5 C 2.421194 2.799578 2.430280 1.401743 0.000000 6 C 1.399567 2.423109 2.803368 2.426337 1.396137 7 H 4.420482 3.205479 2.154717 2.896299 4.207198 8 H 1.089216 2.156279 3.411945 3.891808 3.407438 9 H 2.155966 1.088308 2.163369 3.419672 3.887819 10 C 3.793545 2.517123 1.485014 2.493547 3.781431 11 C 4.302303 3.811034 2.526371 1.499732 2.510208 12 H 3.406851 3.888928 3.419024 2.163025 1.089408 13 H 2.160304 3.408478 3.891753 3.412036 2.157043 14 H 4.833408 4.591122 3.432282 2.180910 2.667338 15 S 4.919243 3.847873 2.685388 3.013904 4.304114 16 O 5.084062 4.305828 2.942268 2.475745 3.675905 17 O 4.721656 3.824810 3.022493 3.368662 4.362844 18 H 4.813390 4.270911 2.995501 2.163079 3.112913 19 H 4.039956 2.651716 2.166610 3.428410 4.588179 6 7 8 9 10 6 C 0.000000 7 H 4.823092 0.000000 8 H 2.160088 5.304459 0.000000 9 H 3.408474 3.415926 2.481481 0.000000 10 C 4.287658 1.105100 4.670787 2.736753 0.000000 11 C 3.796157 2.988980 5.391497 4.687318 2.891307 12 H 2.155113 4.988532 4.304504 4.977122 4.654521 13 H 1.088392 5.893682 2.487164 4.305716 5.375935 14 H 4.048989 4.093595 5.901018 5.544793 3.934213 15 S 5.106725 2.431814 5.856898 4.192888 1.839446 16 O 4.832398 2.840282 6.143563 4.973050 2.650000 17 O 4.951745 3.578579 5.546201 4.134851 2.656311 18 H 4.347724 2.859558 5.882858 5.083944 3.167377 19 H 4.831408 1.768512 4.727190 2.413571 1.103520 11 12 13 14 15 11 C 0.000000 12 H 2.714683 0.000000 13 H 4.666078 2.480401 0.000000 14 H 1.109905 2.436881 4.735998 0.000000 15 S 2.741766 4.921435 6.134500 3.491717 0.000000 16 O 1.435875 3.977215 5.770218 2.008531 1.673632 17 O 3.466217 4.995839 5.891454 3.970480 1.458178 18 H 1.110411 3.264977 5.197277 1.810910 3.320004 19 H 3.981075 5.546855 5.900251 5.000808 2.444203 16 17 18 19 16 O 0.000000 17 O 2.615531 0.000000 18 H 2.029879 4.324893 0.000000 19 H 3.636495 2.957472 4.257429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9450529 0.7993460 0.6675086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8660386677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000441 -0.000199 -0.000399 Rot= 1.000000 0.000248 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769560969241E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166970 0.000081054 0.000231155 2 6 0.000117668 0.000047300 0.000091296 3 6 0.000050931 -0.000089646 -0.000106808 4 6 -0.000024013 -0.000083571 -0.000168332 5 6 0.000054649 -0.000087998 -0.000084300 6 6 0.000097209 0.000052028 0.000126571 7 1 0.000008687 -0.000035836 -0.000016741 8 1 0.000003233 0.000029250 0.000035648 9 1 0.000011104 0.000010846 0.000012983 10 6 0.000036466 -0.000168987 -0.000142917 11 6 -0.000084657 -0.000020810 -0.000313990 12 1 0.000002270 -0.000014224 -0.000011927 13 1 0.000005313 0.000009116 0.000020032 14 1 -0.000050260 -0.000122017 0.000031541 15 16 -0.000192454 -0.000016995 0.000131919 16 8 0.000050621 0.000093882 0.000473292 17 8 -0.000271895 0.000354483 -0.000108342 18 1 0.000012968 -0.000034339 -0.000170055 19 1 0.000005190 -0.000003536 -0.000031025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473292 RMS 0.000127658 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 = 0.111022078 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.89015 # 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 2.792113 -1.083121 0.029373 2 6 0 1.567797 -1.395589 0.621953 3 6 0 0.531952 -0.448472 0.640711 4 6 0 0.730735 0.816263 0.052927 5 6 0 1.962893 1.117899 -0.544167 6 6 0 2.991392 0.173993 -0.552689 7 1 0 -0.974218 -0.214329 2.162627 8 1 0 3.592301 -1.821914 0.014353 9 1 0 1.413217 -2.378674 1.062530 10 6 0 -0.793924 -0.772603 1.225888 11 6 0 -0.357972 1.847905 0.065401 12 1 0 2.118677 2.090419 -1.009796 13 1 0 3.945292 0.412848 -1.019182 14 1 0 -0.255637 2.581873 -0.761059 15 16 0 -2.072998 -0.290212 -0.003912 16 8 0 -1.688010 1.334900 -0.104259 17 8 0 -1.778362 -1.023700 -1.229345 18 1 0 -0.383026 2.388359 1.035312 19 1 0 -0.901005 -1.842330 1.475261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395613 0.000000 3 C 2.425868 1.403693 0.000000 4 C 2.803122 2.432437 1.408744 0.000000 5 C 2.420959 2.798849 2.430030 1.402041 0.000000 6 C 1.399588 2.422807 2.803660 2.426902 1.396009 7 H 4.414840 3.198576 2.153973 2.901692 4.210485 8 H 1.089193 2.156281 3.412389 3.892303 3.407258 9 H 2.155742 1.088329 2.163385 3.419459 3.887112 10 C 3.793116 2.516063 1.485072 2.494978 3.782477 11 C 4.302935 3.812950 2.529090 1.499908 2.508166 12 H 3.406574 3.888228 3.418748 2.163155 1.089438 13 H 2.160374 3.408262 3.892044 3.412556 2.156998 14 H 4.831744 4.588882 3.430488 2.180111 2.666860 15 S 4.929413 3.856028 2.688187 3.014703 4.308488 16 O 5.092758 4.310827 2.943405 2.478713 3.683708 17 O 4.741006 3.842185 3.027465 3.365301 4.364963 18 H 4.810882 4.277246 3.006743 2.162644 3.100348 19 H 4.038082 2.650037 2.166260 3.428371 4.587261 6 7 8 9 10 6 C 0.000000 7 H 4.821804 0.000000 8 H 2.160156 5.296461 0.000000 9 H 3.408178 3.405062 2.481343 0.000000 10 C 4.288123 1.105285 4.669886 2.734524 0.000000 11 C 3.795031 3.005149 5.392108 4.689919 2.898939 12 H 2.154824 4.994209 4.304276 4.976444 4.656009 13 H 1.088390 5.892269 2.487360 4.305522 5.376411 14 H 4.047778 4.108898 5.899257 5.542344 3.935762 15 S 5.115143 2.430425 5.868735 4.201508 1.838788 16 O 4.842066 2.836967 6.153148 4.976911 2.647688 17 O 4.964160 3.578715 5.570274 4.156299 2.657130 18 H 4.337264 2.897297 5.879794 5.094294 3.193249 19 H 4.830000 1.768677 4.724877 2.411148 1.103617 11 12 13 14 15 11 C 0.000000 12 H 2.710840 0.000000 13 H 4.664096 2.480091 0.000000 14 H 1.110053 2.437369 4.734882 0.000000 15 S 2.741835 4.924363 6.143686 3.482089 0.000000 16 O 1.435604 3.985182 5.781121 2.009482 1.673103 17 O 3.455428 4.993280 5.904917 3.941844 1.458253 18 H 1.110606 3.244958 5.182463 1.811250 3.333277 19 H 3.987534 5.546215 5.898701 4.999120 2.443480 16 17 18 19 16 O 0.000000 17 O 2.614761 0.000000 18 H 2.027654 4.326405 0.000000 19 H 3.634426 2.958852 4.284926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9506269 0.7968071 0.6656900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7822159766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000420 -0.000205 -0.000436 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770223971146E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132918 0.000066995 0.000190396 2 6 0.000093460 0.000041760 0.000072703 3 6 0.000042471 -0.000076118 -0.000088215 4 6 -0.000023391 -0.000061571 -0.000137613 5 6 0.000048618 -0.000073580 -0.000063018 6 6 0.000077409 0.000047233 0.000108680 7 1 0.000007488 -0.000032077 -0.000016498 8 1 0.000000623 0.000025147 0.000029044 9 1 0.000008500 0.000009379 0.000010209 10 6 0.000029598 -0.000143547 -0.000119936 11 6 -0.000097529 -0.000009144 -0.000279003 12 1 0.000002457 -0.000011831 -0.000008927 13 1 0.000003255 0.000007993 0.000017451 14 1 -0.000052470 -0.000128598 0.000050787 15 16 -0.000155532 -0.000019115 0.000107641 16 8 0.000094382 0.000096811 0.000413222 17 8 -0.000221917 0.000307037 -0.000081497 18 1 0.000005415 -0.000046343 -0.000178118 19 1 0.000004246 -0.000000431 -0.000027308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413222 RMS 0.000111094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000091 at pt 112 Maximum DWI gradient std dev = 0.141690312 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.15597 # 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 2.799151 -1.079873 0.038839 2 6 0 1.572857 -1.394519 0.625866 3 6 0 0.533062 -0.451285 0.636213 4 6 0 0.730176 0.812127 0.045541 5 6 0 1.964364 1.115483 -0.547192 6 6 0 2.996505 0.175725 -0.547195 7 1 0 -0.970877 -0.228376 2.161014 8 1 0 3.602319 -1.815502 0.031229 9 1 0 1.419730 -2.376489 1.069480 10 6 0 -0.792445 -0.780055 1.219804 11 6 0 -0.357437 1.845264 0.050328 12 1 0 2.118958 2.086861 -1.015660 13 1 0 3.951815 0.416562 -1.009763 14 1 0 -0.262353 2.562135 -0.792055 15 16 0 -2.076226 -0.290222 -0.001111 16 8 0 -1.691818 1.335269 -0.089327 17 8 0 -1.786367 -1.012888 -1.234199 18 1 0 -0.369047 2.405249 1.009573 19 1 0 -0.898059 -1.851647 1.462115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395492 0.000000 3 C 2.426342 1.403914 0.000000 4 C 2.803634 2.432319 1.408530 0.000000 5 C 2.420721 2.798116 2.429781 1.402347 0.000000 6 C 1.399611 2.422501 2.803953 2.427466 1.395873 7 H 4.409283 3.191732 2.153262 2.907138 4.213784 8 H 1.089168 2.156278 3.412834 3.892794 3.407073 9 H 2.155512 1.088350 2.163403 3.419241 3.886402 10 C 3.792641 2.514952 1.485138 2.496460 3.783561 11 C 4.303557 3.814901 2.531873 1.500099 2.506066 12 H 3.406294 3.887524 3.418470 2.163287 1.089467 13 H 2.160445 3.408040 3.892335 3.413077 2.156949 14 H 4.829846 4.586241 3.428314 2.179268 2.666651 15 S 4.939073 3.863726 2.690818 3.015500 4.312838 16 O 5.100798 4.315246 2.944193 2.481516 3.691289 17 O 4.759421 3.858740 3.032094 3.361756 4.366913 18 H 4.808937 4.284444 3.018772 2.162334 3.087364 19 H 4.036174 2.648340 2.165925 3.428340 4.586353 6 7 8 9 10 6 C 0.000000 7 H 4.820562 0.000000 8 H 2.160225 5.288580 0.000000 9 H 3.407881 3.394236 2.481202 0.000000 10 C 4.288583 1.105469 4.668920 2.732200 0.000000 11 C 3.793853 3.021801 5.392702 4.692567 2.906751 12 H 2.154528 4.999866 4.304042 4.975764 4.657550 13 H 1.088388 5.890897 2.487554 4.305327 5.376882 14 H 4.046611 4.124267 5.897219 5.539380 3.936853 15 S 5.123271 2.429074 5.879914 4.209558 1.838114 16 O 4.851243 2.833509 6.161963 4.980132 2.645240 17 O 4.976007 3.578820 5.593160 4.176770 2.657862 18 H 4.326805 2.936664 5.877384 5.105716 3.220190 19 H 4.828580 1.768832 4.722514 2.408686 1.103711 11 12 13 14 15 11 C 0.000000 12 H 2.706886 0.000000 13 H 4.662042 2.479779 0.000000 14 H 1.110205 2.438550 4.733930 0.000000 15 S 2.741748 4.927413 6.152577 3.471552 0.000000 16 O 1.435330 3.993119 5.791530 2.010572 1.672655 17 O 3.443964 4.990769 5.917807 3.911382 1.458345 18 H 1.110796 3.223834 5.167441 1.811590 3.346866 19 H 3.994065 5.545593 5.897137 4.996686 2.442776 16 17 18 19 16 O 0.000000 17 O 2.614099 0.000000 18 H 2.025380 4.327468 0.000000 19 H 3.632280 2.960189 4.313445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9561280 0.7944174 0.6639614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7050176522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000397 -0.000211 -0.000473 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770791220716E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105501 0.000055112 0.000157214 2 6 0.000074270 0.000036712 0.000057886 3 6 0.000035050 -0.000064576 -0.000072921 4 6 -0.000023695 -0.000042054 -0.000112725 5 6 0.000042558 -0.000061539 -0.000046342 6 6 0.000061377 0.000042938 0.000093275 7 1 0.000006517 -0.000028739 -0.000016217 8 1 -0.000001090 0.000021450 0.000023688 9 1 0.000006479 0.000008053 0.000008023 10 6 0.000024039 -0.000122122 -0.000100589 11 6 -0.000109542 0.000001608 -0.000247936 12 1 0.000002452 -0.000009777 -0.000006601 13 1 0.000001600 0.000006987 0.000015252 14 1 -0.000054668 -0.000135917 0.000070969 15 16 -0.000125599 -0.000020384 0.000087559 16 8 0.000133363 0.000101641 0.000360955 17 8 -0.000180165 0.000268017 -0.000060190 18 1 -0.000001893 -0.000059458 -0.000187251 19 1 0.000003445 0.000002047 -0.000024050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360955 RMS 0.000098642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.179022319 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.42179 # 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 2.805778 -1.076738 0.047917 2 6 0 1.577608 -1.393485 0.629562 3 6 0 0.534075 -0.454000 0.631858 4 6 0 0.729616 0.808115 0.038414 5 6 0 1.965875 1.113246 -0.549804 6 6 0 3.001428 0.177495 -0.541665 7 1 0 -0.967675 -0.242423 2.159472 8 1 0 3.611687 -1.809366 0.047268 9 1 0 1.425800 -2.374406 1.075998 10 6 0 -0.791049 -0.787457 1.213847 11 6 0 -0.357133 1.842465 0.034602 12 1 0 2.119431 2.083592 -1.020813 13 1 0 3.958125 0.420301 -1.000317 14 1 0 -0.269790 2.540892 -0.824157 15 16 0 -2.079323 -0.290282 0.001698 16 8 0 -1.695261 1.335556 -0.074133 17 8 0 -1.793888 -1.001989 -1.238904 18 1 0 -0.355382 2.422897 0.981898 19 1 0 -0.895175 -1.860865 1.449071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395364 0.000000 3 C 2.426814 1.404137 0.000000 4 C 2.804142 2.432199 1.408313 0.000000 5 C 2.420483 2.797384 2.429534 1.402655 0.000000 6 C 1.399638 2.422193 2.804242 2.428024 1.395731 7 H 4.403827 3.184970 2.152584 2.912613 4.217076 8 H 1.089144 2.156270 3.413277 3.893279 3.406884 9 H 2.155280 1.088373 2.163422 3.419019 3.885696 10 C 3.792128 2.513800 1.485213 2.497982 3.784675 11 C 4.304176 3.816880 2.534702 1.500306 2.503928 12 H 3.406016 3.886821 3.418194 2.163421 1.089495 13 H 2.160515 3.407813 3.892623 3.413595 2.156895 14 H 4.827720 4.583176 3.425719 2.178384 2.666766 15 S 4.948218 3.870971 2.693280 3.016284 4.317138 16 O 5.108171 4.319088 2.944634 2.484127 3.698594 17 O 4.776863 3.874457 3.036355 3.357989 4.368626 18 H 4.807567 4.292478 3.031533 2.162153 3.074009 19 H 4.034246 2.646639 2.165609 3.428317 4.585461 6 7 8 9 10 6 C 0.000000 7 H 4.819362 0.000000 8 H 2.160296 5.280840 0.000000 9 H 3.407585 3.383487 2.481060 0.000000 10 C 4.289036 1.105652 4.667899 2.729803 0.000000 11 C 3.792643 3.038847 5.393289 4.695248 2.914685 12 H 2.154230 5.005476 4.303806 4.975087 4.659133 13 H 1.088386 5.889565 2.487744 4.305130 5.377346 14 H 4.045530 4.139556 5.894912 5.535862 3.937394 15 S 5.131091 2.427765 5.890441 4.217058 1.837428 16 O 4.859895 2.829910 6.170006 4.982734 2.642665 17 O 4.987221 3.578900 5.614832 4.196271 2.658514 18 H 4.316393 2.977501 5.875647 5.118162 3.248073 19 H 4.827159 1.768977 4.720118 2.406207 1.103802 11 12 13 14 15 11 C 0.000000 12 H 2.702853 0.000000 13 H 4.659942 2.479466 0.000000 14 H 1.110358 2.440528 4.733202 0.000000 15 S 2.741466 4.930553 6.161148 3.460057 0.000000 16 O 1.435049 4.000954 5.801403 2.011799 1.672306 17 O 3.431763 4.988230 5.930049 3.879032 1.458455 18 H 1.110979 3.201669 5.152272 1.811928 3.360671 19 H 4.000608 5.544991 5.895570 4.993409 2.442095 16 17 18 19 16 O 0.000000 17 O 2.613529 0.000000 18 H 2.023063 4.327944 0.000000 19 H 3.630068 2.961513 4.342838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9615534 0.7921797 0.6623299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6349476184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000372 -0.000219 -0.000509 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) = -0.771281063050E-01 A.U. after 15 cycles NFock= 14 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=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084538 0.000045777 0.000131327 2 6 0.000059712 0.000032444 0.000046751 3 6 0.000028887 -0.000055259 -0.000060802 4 6 -0.000024557 -0.000025242 -0.000093523 5 6 0.000036759 -0.000051765 -0.000033785 6 6 0.000049021 0.000039189 0.000080592 7 1 0.000005759 -0.000025945 -0.000015952 8 1 -0.000002070 0.000018306 0.000019532 9 1 0.000004998 0.000006931 0.000006392 10 6 0.000019720 -0.000105026 -0.000085185 11 6 -0.000120041 0.000011080 -0.000221405 12 1 0.000002309 -0.000008097 -0.000004867 13 1 0.000000362 0.000006131 0.000013431 14 1 -0.000056566 -0.000143136 0.000091235 15 16 -0.000102416 -0.000020849 0.000071628 16 8 0.000167180 0.000107449 0.000316271 17 8 -0.000147533 0.000237249 -0.000043765 18 1 -0.000008864 -0.000073169 -0.000196488 19 1 0.000002803 0.000003932 -0.000021389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316271 RMS 0.000090115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000133 at pt 23 Maximum DWI gradient std dev = 0.220910858 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.68761 # 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 2.812024 -1.073706 0.056625 2 6 0 1.582077 -1.392485 0.633070 3 6 0 0.535001 -0.456626 0.627649 4 6 0 0.729055 0.804223 0.031548 5 6 0 1.967405 1.111187 -0.552032 6 6 0 3.006157 0.179304 -0.536121 7 1 0 -0.964602 -0.256460 2.157998 8 1 0 3.620459 -1.803485 0.062514 9 1 0 1.431477 -2.372419 1.082129 10 6 0 -0.789733 -0.794805 1.208013 11 6 0 -0.357079 1.839465 0.018301 12 1 0 2.120051 2.080604 -1.025308 13 1 0 3.964208 0.424065 -0.990887 14 1 0 -0.277954 2.518152 -0.857116 15 16 0 -2.082300 -0.290381 0.004514 16 8 0 -1.698303 1.335772 -0.058751 17 8 0 -1.800956 -0.990992 -1.243464 18 1 0 -0.342126 2.441093 0.952365 19 1 0 -0.892363 -1.869980 1.436128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395234 0.000000 3 C 2.427280 1.404361 0.000000 4 C 2.804640 2.432078 1.408096 0.000000 5 C 2.420248 2.796662 2.429294 1.402963 0.000000 6 C 1.399668 2.421886 2.804528 2.428573 1.395587 7 H 4.398473 3.178291 2.151939 2.918101 4.220354 8 H 1.089119 2.156259 3.413715 3.893754 3.406694 9 H 2.155047 1.088396 2.163442 3.418797 3.884999 10 C 3.791587 2.512621 1.485297 2.499535 3.785812 11 C 4.304793 3.818870 2.537548 1.500529 2.501779 12 H 3.405742 3.886126 3.417921 2.163553 1.089523 13 H 2.160585 3.407585 3.892908 3.414104 2.156838 14 H 4.825383 4.579677 3.422678 2.177462 2.667258 15 S 4.956886 3.877806 2.695589 3.017052 4.321371 16 O 5.114874 4.322371 2.944738 2.486516 3.705561 17 O 4.793397 3.889408 3.040282 3.354014 4.370101 18 H 4.806747 4.301259 3.044925 2.162100 3.060359 19 H 4.032315 2.644950 2.165312 3.428295 4.584585 6 7 8 9 10 6 C 0.000000 7 H 4.818204 0.000000 8 H 2.160367 5.273246 0.000000 9 H 3.407293 3.372828 2.480916 0.000000 10 C 4.289484 1.105833 4.666839 2.727358 0.000000 11 C 3.791421 3.056188 5.393871 4.697939 2.922667 12 H 2.153933 5.011026 4.303572 4.974418 4.660744 13 H 1.088385 5.888273 2.487930 4.304933 5.377802 14 H 4.044580 4.154620 5.892358 5.531772 3.937303 15 S 5.138607 2.426498 5.900365 4.224070 1.836732 16 O 4.867981 2.826216 6.177286 4.984757 2.639990 17 O 4.997826 3.578963 5.635376 4.214896 2.659098 18 H 4.306074 3.019572 5.874551 5.131511 3.276697 19 H 4.825743 1.769114 4.717711 2.403745 1.103889 11 12 13 14 15 11 C 0.000000 12 H 2.698785 0.000000 13 H 4.657825 2.479157 0.000000 14 H 1.110509 2.443392 4.732761 0.000000 15 S 2.740952 4.933747 6.169401 3.447597 0.000000 16 O 1.434756 4.008594 5.810689 2.013156 1.672073 17 O 3.418819 4.985639 5.941658 3.844853 1.458582 18 H 1.111150 3.178593 5.137036 1.812257 3.374548 19 H 4.007087 5.544404 5.894008 4.989205 2.441435 16 17 18 19 16 O 0.000000 17 O 2.613028 0.000000 18 H 2.020719 4.327708 0.000000 19 H 3.627816 2.962833 4.372887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9669089 0.7900861 0.6607947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5719796636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000346 -0.000229 -0.000542 Rot= 1.000000 0.000284 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771711211483E-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=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069339 0.000038940 0.000112151 2 6 0.000049281 0.000029037 0.000038779 3 6 0.000024017 -0.000048123 -0.000051722 4 6 -0.000025684 -0.000011343 -0.000079586 5 6 0.000031706 -0.000044068 -0.000024603 6 6 0.000040085 0.000036246 0.000070830 7 1 0.000005211 -0.000023779 -0.000015794 8 1 -0.000002513 0.000015784 0.000016462 9 1 0.000003976 0.000006037 0.000005228 10 6 0.000016522 -0.000092272 -0.000073696 11 6 -0.000128463 0.000018882 -0.000200108 12 1 0.000002097 -0.000006776 -0.000003613 13 1 -0.000000485 0.000005457 0.000012010 14 1 -0.000057907 -0.000149401 0.000110513 15 16 -0.000085457 -0.000020629 0.000059849 16 8 0.000195300 0.000113236 0.000278954 17 8 -0.000123999 0.000214198 -0.000031460 18 1 -0.000015352 -0.000086761 -0.000204816 19 1 0.000002324 0.000005334 -0.000019378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278954 RMS 0.000084916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.263399799 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.95344 # 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 2.817941 -1.070749 0.065004 2 6 0 1.586311 -1.391512 0.636414 3 6 0 0.535859 -0.459182 0.623574 4 6 0 0.728501 0.800440 0.024932 5 6 0 1.968943 1.109302 -0.553912 6 6 0 3.010707 0.181164 -0.530570 7 1 0 -0.961635 -0.270511 2.156578 8 1 0 3.628720 -1.797811 0.077055 9 1 0 1.436832 -2.370519 1.087921 10 6 0 -0.788487 -0.802108 1.202278 11 6 0 -0.357278 1.836220 0.001525 12 1 0 2.120777 2.077889 -1.029204 13 1 0 3.970075 0.427872 -0.981486 14 1 0 -0.286814 2.493978 -0.890632 15 16 0 -2.085177 -0.290498 0.007346 16 8 0 -1.700907 1.335927 -0.043283 17 8 0 -1.807678 -0.979905 -1.247880 18 1 0 -0.329364 2.459582 0.921115 19 1 0 -0.889622 -1.879005 1.423241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 2.427738 1.404583 0.000000 4 C 2.805123 2.431955 1.407882 0.000000 5 C 2.420016 2.795953 2.429063 1.403265 0.000000 6 C 1.399698 2.421583 2.804811 2.429105 1.395442 7 H 4.393206 3.171684 2.151323 2.923595 4.223615 8 H 1.089094 2.156245 3.414146 3.894213 3.406506 9 H 2.154814 1.088420 2.163464 3.418576 3.884316 10 C 3.791027 2.511427 1.485392 2.501111 3.786966 11 C 4.305406 3.820848 2.540377 1.500768 2.499645 12 H 3.405474 3.885445 3.417656 2.163680 1.089549 13 H 2.160653 3.407358 3.893189 3.414599 2.156779 14 H 4.822865 4.575752 3.419177 2.176509 2.668173 15 S 4.965147 3.884300 2.697781 3.017820 4.325545 16 O 5.120918 4.325126 2.944527 2.488658 3.712128 17 O 4.809186 3.903735 3.043954 3.349908 4.371412 18 H 4.806422 4.310660 3.058811 2.162169 3.046502 19 H 4.030398 2.643292 2.165031 3.428267 4.583722 6 7 8 9 10 6 C 0.000000 7 H 4.817082 0.000000 8 H 2.160437 5.265779 0.000000 9 H 3.407005 3.362247 2.480770 0.000000 10 C 4.289926 1.106013 4.665755 2.724891 0.000000 11 C 3.790206 3.073730 5.394448 4.700611 2.930618 12 H 2.153643 5.016518 4.303342 4.973765 4.662372 13 H 1.088383 5.887016 2.488111 4.304737 5.378251 14 H 4.043810 4.169325 5.889590 5.527111 3.936512 15 S 5.145858 2.425272 5.909777 4.230682 1.836031 16 O 4.875472 2.822508 6.183827 4.986258 2.637257 17 O 5.007939 3.579017 5.654984 4.232802 2.659630 18 H 4.295888 3.062604 5.874033 5.145595 3.305823 19 H 4.824338 1.769244 4.715318 2.401335 1.103975 11 12 13 14 15 11 C 0.000000 12 H 2.694729 0.000000 13 H 4.655721 2.478858 0.000000 14 H 1.110655 2.447208 4.732669 0.000000 15 S 2.740183 4.936977 6.177372 3.434208 0.000000 16 O 1.434447 4.015945 5.819349 2.014631 1.671971 17 O 3.405178 4.983040 5.952750 3.809005 1.458725 18 H 1.111307 3.154778 5.121808 1.812573 3.388332 19 H 4.013423 5.543825 5.892457 4.984011 2.440792 16 17 18 19 16 O 0.000000 17 O 2.612572 0.000000 18 H 2.018364 4.326664 0.000000 19 H 3.625557 2.964135 4.403335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722108 0.7881185 0.6593456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5155334186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\YEAR 3\Transition states\Exercise 3\TSexo_IRC.chk" B after Tr= 0.000321 -0.000240 -0.000570 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772098096156E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058966 0.000034322 0.000098819 2 6 0.000042313 0.000026459 0.000033279 3 6 0.000020360 -0.000042999 -0.000045410 4 6 -0.000026787 -0.000000373 -0.000070324 5 6 0.000027709 -0.000038150 -0.000017931 6 6 0.000034173 0.000034299 0.000064035 7 1 0.000004861 -0.000022274 -0.000015823 8 1 -0.000002599 0.000013873 0.000014319 9 1 0.000003321 0.000005348 0.000004427 10 6 0.000014273 -0.000083569 -0.000065823 11 6 -0.000134542 0.000024706 -0.000184569 12 1 0.000001878 -0.000005763 -0.000002717 13 1 -0.000001008 0.000004979 0.000011006 14 1 -0.000058534 -0.000154091 0.000127835 15 16 -0.000073917 -0.000019882 0.000052132 16 8 0.000217500 0.000118180 0.000248720 17 8 -0.000108748 0.000198081 -0.000022494 18 1 -0.000021218 -0.000099534 -0.000211472 19 1 0.000001998 0.000006386 -0.000018010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248720 RMS 0.000082180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301821551 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 12.21926 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001393 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.21926 2 -0.07176 -11.95344 3 -0.07172 -11.68761 4 -0.07167 -11.42179 5 -0.07161 -11.15597 6 -0.07155 -10.89015 7 -0.07147 -10.62432 8 -0.07138 -10.35849 9 -0.07127 -10.09265 10 -0.07115 -9.82681 11 -0.07101 -9.56096 12 -0.07085 -9.29512 13 -0.07067 -9.02929 14 -0.07047 -8.76346 15 -0.07025 -8.49763 16 -0.06999 -8.23182 17 -0.06972 -7.96602 18 -0.06941 -7.70023 19 -0.06907 -7.43445 20 -0.06870 -7.16871 21 -0.06829 -6.90298 22 -0.06784 -6.63728 23 -0.06733 -6.37160 24 -0.06677 -6.10594 25 -0.06614 -5.84029 26 -0.06543 -5.57467 27 -0.06463 -5.30911 28 -0.06371 -5.04371 29 -0.06264 -4.77869 30 -0.06133 -4.51406 31 -0.05965 -4.24946 32 -0.05744 -3.98504 33 -0.05449 -3.72043 34 -0.05060 -3.45518 35 -0.04578 -3.18955 36 -0.04023 -2.92379 37 -0.03421 -2.65798 38 -0.02801 -2.39216 39 -0.02193 -2.12633 40 -0.01628 -1.86050 41 -0.01132 -1.59468 42 -0.00725 -1.32886 43 -0.00419 -1.06305 44 -0.00208 -0.79726 45 -0.00081 -0.53149 46 -0.00018 -0.26577 47 0.00000 0.00000 48 -0.00012 0.26576 49 -0.00044 0.53152 50 -0.00086 0.79732 51 -0.00134 1.06312 52 -0.00184 1.32893 53 -0.00234 1.59475 54 -0.00282 1.86056 55 -0.00326 2.12638 56 -0.00368 2.39219 57 -0.00407 2.65801 58 -0.00442 2.92382 59 -0.00473 3.18964 60 -0.00502 3.45546 61 -0.00529 3.72127 62 -0.00552 3.98709 63 -0.00574 4.25290 64 -0.00593 4.51872 65 -0.00611 4.78454 66 -0.00627 5.05035 67 -0.00642 5.31617 68 -0.00655 5.58198 69 -0.00667 5.84780 70 -0.00678 6.11361 71 -0.00688 6.37943 72 -0.00698 6.64524 73 -0.00706 6.91104 74 -0.00714 7.17684 75 -0.00721 7.44263 76 -0.00727 7.70841 77 -0.00733 7.97417 78 -0.00739 8.23992 79 -0.00744 8.50565 80 -0.00748 8.77137 81 -0.00753 9.03708 82 -0.00757 9.30279 83 -0.00761 9.56850 84 -0.00765 9.83422 -------------------------------------------------------------------------- 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 2.817941 -1.070749 0.065004 2 6 0 1.586311 -1.391512 0.636414 3 6 0 0.535859 -0.459182 0.623574 4 6 0 0.728501 0.800440 0.024932 5 6 0 1.968943 1.109302 -0.553912 6 6 0 3.010707 0.181164 -0.530570 7 1 0 -0.961635 -0.270511 2.156578 8 1 0 3.628720 -1.797811 0.077055 9 1 0 1.436832 -2.370519 1.087921 10 6 0 -0.788487 -0.802108 1.202278 11 6 0 -0.357278 1.836220 0.001525 12 1 0 2.120777 2.077889 -1.029204 13 1 0 3.970075 0.427872 -0.981486 14 1 0 -0.286814 2.493978 -0.890632 15 16 0 -2.085177 -0.290498 0.007346 16 8 0 -1.700907 1.335927 -0.043283 17 8 0 -1.807678 -0.979905 -1.247880 18 1 0 -0.329364 2.459582 0.921115 19 1 0 -0.889622 -1.879005 1.423241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 2.427738 1.404583 0.000000 4 C 2.805123 2.431955 1.407882 0.000000 5 C 2.420016 2.795953 2.429063 1.403265 0.000000 6 C 1.399698 2.421583 2.804811 2.429105 1.395442 7 H 4.393206 3.171684 2.151323 2.923595 4.223615 8 H 1.089094 2.156245 3.414146 3.894213 3.406506 9 H 2.154814 1.088420 2.163464 3.418576 3.884316 10 C 3.791027 2.511427 1.485392 2.501111 3.786966 11 C 4.305406 3.820848 2.540377 1.500768 2.499645 12 H 3.405474 3.885445 3.417656 2.163680 1.089549 13 H 2.160653 3.407358 3.893189 3.414599 2.156779 14 H 4.822865 4.575752 3.419177 2.176509 2.668173 15 S 4.965147 3.884300 2.697781 3.017820 4.325545 16 O 5.120918 4.325126 2.944527 2.488658 3.712128 17 O 4.809186 3.903735 3.043954 3.349908 4.371412 18 H 4.806422 4.310660 3.058811 2.162169 3.046502 19 H 4.030398 2.643292 2.165031 3.428267 4.583722 6 7 8 9 10 6 C 0.000000 7 H 4.817082 0.000000 8 H 2.160437 5.265779 0.000000 9 H 3.407005 3.362247 2.480770 0.000000 10 C 4.289926 1.106013 4.665755 2.724891 0.000000 11 C 3.790206 3.073730 5.394448 4.700611 2.930618 12 H 2.153643 5.016518 4.303342 4.973765 4.662372 13 H 1.088383 5.887016 2.488111 4.304737 5.378251 14 H 4.043810 4.169325 5.889590 5.527111 3.936512 15 S 5.145858 2.425272 5.909777 4.230682 1.836031 16 O 4.875472 2.822508 6.183827 4.986258 2.637257 17 O 5.007939 3.579017 5.654984 4.232802 2.659630 18 H 4.295888 3.062604 5.874033 5.145595 3.305823 19 H 4.824338 1.769244 4.715318 2.401335 1.103975 11 12 13 14 15 11 C 0.000000 12 H 2.694729 0.000000 13 H 4.655721 2.478858 0.000000 14 H 1.110655 2.447208 4.732669 0.000000 15 S 2.740183 4.936977 6.177372 3.434208 0.000000 16 O 1.434447 4.015945 5.819349 2.014631 1.671971 17 O 3.405178 4.983040 5.952750 3.809005 1.458725 18 H 1.111307 3.154778 5.121808 1.812573 3.388332 19 H 4.013423 5.543825 5.892457 4.984011 2.440792 16 17 18 19 16 O 0.000000 17 O 2.612572 0.000000 18 H 2.018364 4.326664 0.000000 19 H 3.625557 2.964135 4.403335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722108 0.7881185 0.6593456 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56727 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32350 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111306 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125223 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164435 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807112 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846207 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609074 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010972 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850092 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853558 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777244 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585868 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675165 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860734 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.111163 2 C -0.194254 3 C 0.100501 4 C -0.111306 5 C -0.125223 6 C -0.164435 7 H 0.192888 8 H 0.145570 9 H 0.153793 10 C -0.609074 11 C -0.010972 12 H 0.147115 13 H 0.149908 14 H 0.146442 15 S 1.222756 16 O -0.585868 17 O -0.675165 18 H 0.139266 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034407 2 C -0.040461 3 C 0.100501 4 C -0.111306 5 C 0.021892 6 C -0.014527 10 C -0.226966 11 C 0.274737 15 S 1.222756 16 O -0.585868 17 O -0.675165 APT charges: 1 1 C -0.111163 2 C -0.194254 3 C 0.100501 4 C -0.111306 5 C -0.125223 6 C -0.164435 7 H 0.192888 8 H 0.145570 9 H 0.153793 10 C -0.609074 11 C -0.010972 12 H 0.147115 13 H 0.149908 14 H 0.146442 15 S 1.222756 16 O -0.585868 17 O -0.675165 18 H 0.139266 19 H 0.189221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034407 2 C -0.040461 3 C 0.100501 4 C -0.111306 5 C 0.021892 6 C -0.014527 10 C -0.226966 11 C 0.274737 15 S 1.222756 16 O -0.585868 17 O -0.675165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7460 Y= 0.9008 Z= 3.7637 Tot= 3.9412 N-N= 3.445155334186D+02 E-N=-6.173530933084D+02 KE=-3.445375820069D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.265 -2.017 97.424 -11.223 -8.922 52.365 This type of calculation cannot be archived. LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 4 minutes 5.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 11:13:39 2018.